From 79d3138e97a2cbfc58516fe942622d223430a146 Mon Sep 17 00:00:00 2001 From: josch Date: Wed, 18 Sep 2013 16:12:31 +0200 Subject: [PATCH] initial commit --- ...USER_STRIDE_FOR_CONTACT_ORDER_CALCULATIONS | 17 + Makefile | 32 + area.c | 68 + asngener.c | 192 + chk_atom.c | 24 + chk_res.c | 23 + chkchain.c | 189 + command.c | 68 + contact_map.c | 41 + contact_order.c | 66 + core | Bin 0 -> 48 bytes die.c | 12 + doc/notes.dos | 18 + doc/notes.mac | 58 + doc/relnotes.doc | 32 + doc/stride.doc | 394 ++ dssp.c | 210 + elem.c | 150 + escape.c | 12 + filename.c | 28 + fillasn.c | 462 ++ geometry.c | 389 ++ hbenergy.c | 72 + helix.c | 114 + hydrbond.c | 612 +++ initchn.c | 39 + measure.c | 299 ++ memory.c | 204 + mergepat.c | 453 ++ molscr.c | 72 + nsc.c | 879 ++++ nsc.h | 140 + one2thr.c | 31 + outseq.c | 36 + p_atom.c | 110 + p_compnd.c | 15 + p_endmdl.c | 12 + p_expdta.c | 19 + p_helix.c | 50 + p_jrnl.c | 15 + p_model.c | 12 + p_rem.c | 26 + p_sheet.c | 100 + p_ssbond.c | 43 + p_turn.c | 45 + pdb1fmc.pdb | 4662 +++++++++++++++++ pdb1mjh.pdb | 3059 +++++++++++ pdb1res.pdb | 777 +++ pdb2btm.pdb | 4286 +++++++++++++++ pdbasn.c | 58 + phipsi.c | 63 + place_h.c | 49 + protot.h | 190 + rdmap.c | 196 + rdpdb.c | 122 + report.c | 419 ++ sheet.c | 499 ++ splitstr.c | 37 + ssbond.c | 60 + stred.c | 40 + stride.c | 343 ++ stride.h | 311 ++ strutil.c | 252 + thr2one.c | 30 + tolostr.c | 20 + turn.c | 155 + 66 files changed, 21511 insertions(+) create mode 100644 HOW_TO_USER_STRIDE_FOR_CONTACT_ORDER_CALCULATIONS create mode 100644 Makefile create mode 100644 area.c create mode 100644 asngener.c create mode 100644 chk_atom.c create mode 100644 chk_res.c create mode 100644 chkchain.c create mode 100644 command.c create mode 100644 contact_map.c create mode 100644 contact_order.c create mode 100644 core create mode 100644 die.c create mode 100644 doc/notes.dos create mode 100644 doc/notes.mac create mode 100644 doc/relnotes.doc create mode 100644 doc/stride.doc create mode 100644 dssp.c create mode 100644 elem.c create mode 100644 escape.c create mode 100644 filename.c create mode 100644 fillasn.c create mode 100644 geometry.c create mode 100644 hbenergy.c create mode 100644 helix.c create mode 100644 hydrbond.c create mode 100644 initchn.c create mode 100644 measure.c create mode 100644 memory.c create mode 100644 mergepat.c create mode 100644 molscr.c create mode 100644 nsc.c create mode 100644 nsc.h create mode 100644 one2thr.c create mode 100644 outseq.c create mode 100644 p_atom.c create mode 100644 p_compnd.c create mode 100644 p_endmdl.c create mode 100644 p_expdta.c create mode 100644 p_helix.c create mode 100644 p_jrnl.c create mode 100644 p_model.c create mode 100644 p_rem.c create mode 100644 p_sheet.c create mode 100644 p_ssbond.c create mode 100644 p_turn.c create mode 100644 pdb1fmc.pdb create mode 100644 pdb1mjh.pdb create mode 100644 pdb1res.pdb create mode 100644 pdb2btm.pdb create mode 100644 pdbasn.c create mode 100644 phipsi.c create mode 100644 place_h.c create mode 100644 protot.h create mode 100644 rdmap.c create mode 100644 rdpdb.c create mode 100644 report.c create mode 100644 sheet.c create mode 100644 splitstr.c create mode 100644 ssbond.c create mode 100644 stred.c create mode 100644 stride.c create mode 100644 stride.h create mode 100644 strutil.c create mode 100644 thr2one.c create mode 100644 tolostr.c create mode 100644 turn.c diff --git a/HOW_TO_USER_STRIDE_FOR_CONTACT_ORDER_CALCULATIONS b/HOW_TO_USER_STRIDE_FOR_CONTACT_ORDER_CALCULATIONS new file mode 100644 index 0000000..44d66ac --- /dev/null +++ b/HOW_TO_USER_STRIDE_FOR_CONTACT_ORDER_CALCULATIONS @@ -0,0 +1,17 @@ + +Whole PDB entry: + +stride 1bed.brk -$ -k + +Residue range: + +stride 2gsq.brk -$ -k -x76 -y202 + +Single chain: + +stride 1alv.brk -$ -k -ra + +Residue range in a chain: + +stride 1bmt.brk -$ -k -ra -x651 -y740 + diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..71d0103 --- /dev/null +++ b/Makefile @@ -0,0 +1,32 @@ +#FLAGS = -lm -L/usr/pub/lib -lefence -o +#CC = cc -O2 -fullwarn -TENV:large_GOT +#CC = cc -g -Wall +CC = gcc -O2 # at least for SunOS +#CC = cc -g + +#CC = cc -O2 -fullwarn + +#CC = cc -O2 +FLAGS = -lm -o + +SOURCE = stride.c splitstr.c rdpdb.c initchn.c geometry.c thr2one.c one2thr.c filename.c tolostr.c strutil.c place_h.c hbenergy.c memory.c helix.c sheet.c rdmap.c phipsi.c command.c molscr.c die.c hydrbond.c mergepat.c fillasn.c escape.c p_jrnl.c p_rem.c p_atom.c p_helix.c p_sheet.c p_turn.c p_ssbond.c p_expdta.c p_model.c p_compnd.c report.c nsc.c area.c ssbond.c chk_res.c chk_atom.c turn.c pdbasn.c dssp.c outseq.c chkchain.c elem.c measure.c asngener.c p_endmdl.c stred.c contact_order.c contact_map.c + +OBJECT = ${SOURCE:.c=.o} + +BINDIR = . + +.c.o: + $(CC) -c $< -o $@ + + +stride : $(OBJECT) + $(CC) $(OBJECT) $(FLAGS) $(BINDIR)/stride${ARCH} + +$(OBJECT) : stride.h protot.h + +clean: + rm -f $(OBJECT) + +show: + echo $(SOURCE) + diff --git a/area.c b/area.c new file mode 100644 index 0000000..8bfade7 --- /dev/null +++ b/area.c @@ -0,0 +1,68 @@ +#include "stride.h" + +void Area(CHAIN **Chain, int NChain, COMMAND *Cmd) +{ + + double *Coord, *Radii, OverallArea, *AreaPerAtom, *p1, *p2; + int At, TotalAt=0, Cn, Res, DotsPerSphere=600; + + for( Cn=0; CnValid ) + continue; + + for( Res=0; ResNRes; Res++ ) + for( At=0; AtRsd[Res]->NAtom; At++ ) + if( !IsHydrogen(Chain[Cn]->Rsd[Res]->AtomType[At]) ) + TotalAt ++; + } + + Coord = (double *)ckalloc(3*TotalAt*sizeof(double)); + Radii = (double *)ckalloc(TotalAt*sizeof(double)); + + p1 = Coord; + p2 = Radii; + + for( Cn=0; CnValid ) + continue; + + for( Res=0; ResNRes; Res++ ) + for( At=0; AtRsd[Res]->NAtom; At++ ) + if( !IsHydrogen(Chain[Cn]->Rsd[Res]->AtomType[At]) ) { + (*p1++) = (double)Chain[Cn]->Rsd[Res]->Coord[At][0]; + (*p1++) = (double)Chain[Cn]->Rsd[Res]->Coord[At][1]; + (*p1++) = (double)Chain[Cn]->Rsd[Res]->Coord[At][2]; + (*p2++) = GetAtomRadius(Chain[Cn]->Rsd[Res]->AtomType[At])+1.4; + } + + } + + p1 = Coord; + p2 = Radii; + + NSC(Coord,Radii,TotalAt,DotsPerSphere,FLAG_ATOM_AREA,&OverallArea, + &AreaPerAtom,NULL,NULL,NULL); + + for( Cn=0; CnValid ) + continue; + + for( Res=0; ResNRes; Res++ ) { + Chain[Cn]->Rsd[Res]->Prop->Solv = 0.0; + for( At=0; AtRsd[Res]->NAtom; At++ ) + if( !IsHydrogen(Chain[Cn]->Rsd[Res]->AtomType[At]) ) { + Chain[Cn]->Rsd[Res]->Prop->Solv += (*AreaPerAtom++); + } + } + } + free(Coord); + free(Radii); +} + + + + + diff --git a/asngener.c b/asngener.c new file mode 100644 index 0000000..589ebac --- /dev/null +++ b/asngener.c @@ -0,0 +1,192 @@ +#include "stride.h" + +/************************************************************************* +** ** +** Remove short stretches of secondary structure from the assignment ** +** ** +** INPUT: *Asn String with one letter secondary structure ** +** assignment ** +** Length Length of the string ** +** SecStrType Type of the secondary structure to which this ** +** operation should be applied ** +** EditChar Character to be used instead of removed symbols ** +** MaxLength Maximal length of secondary struture segments to ** +** be removed ** +** ** +** OUTPUT: *Asn Edited secondary structure assignment ** +** ** +*************************************************************************/ +void CorrectAsn(char *Asn, int Length, char SecStrType, char EditChar, int MaxLength) +{ + + int NStr = 0, Res, Flag = 0, Bound[MAX_ASSIGN][2], i; + + for( Res=0; Res 0 && Res < Length-1 && + Asn1[Res-1] != SecStrType && Asn2[Res-1] != SecStrType && + Asn1[Res+1] != SecStrType && Asn2[Res+1] != SecStrType) ) ) + Asn1[Res] = Asn2[Res] = EditChar; + +} + +/************************************************************************* +** ** +** Calculate the number of true positives, true negatives, false ** +** negatives and false positives resulting from comparison of test and ** +** known secondary structure assignments for a particular secondary ** +** structure type ** +** ** +** INPUT: *TestAsn String with one letter test secondary structure ** +** assignment ** +** *KnownAsn String with one letter known secondary structure ** +** assignment ** +** Length Length of the assignment ** +** SecStrType Type of the secondary structure to which this ** +** operation should be applied ** +** ** +** OUTPUT: *Quality Pointer to the structure with quality assessment ** +** ** +*************************************************************************/ +int Difference(char *TestAsn, char *KnownAsn, int Length, char SecStrType, QUALITY *Qual) +{ + register int Res; + + Qual->TP = Qual->TN = Qual->FP = Qual->FN = 0; + + for( Res=0; ResTP++; + else + if( KnownAsn[Res] != SecStrType && TestAsn[Res] != SecStrType ) Qual->TN++; + else + if( KnownAsn[Res] != SecStrType && TestAsn[Res] == SecStrType ) Qual->FP++; + else + if( KnownAsn[Res] == SecStrType && TestAsn[Res] != SecStrType ) Qual->FN++; + } + } + + if( Qual->TP == 0 && Qual->TN == 0 && Qual->FP == 0 && Qual->FN == 0 ) { + Qual->Perc = 0.0; + return(FAILURE); + } + + Qual->Perc = + ((float)Qual->TP+(float)Qual->TN)/ + ((float)Qual->TP+(float)Qual->TN+(float)Qual->FP+(float)Qual->FN); + + return(SUCCESS); +} + +/************************************************************************* +** ** +** Calculate percent of the correctly assigned residues ** +** ** +** INPUT: *TestAsn String with one letter test secondary structure ** +** assignment ** +** *KnownAsn String with one letter known secondary structure ** +** assignment ** +** Length Length of the assignment ** +** ** +** RETURNS: Percent correct ** +** ** +*************************************************************************/ +float PercentCorrect(char *TestAsn, char *KnownAsn, int Length) +{ + int Res, Count=0;; + + for( Res=0; ResCorr Correlation coefficient between the two ** +** assignments as suggested by B.Matthews ** +** (1975) Biochim. Biophys. Acta, 405, 442-451 ** +** Quality->Perc Percent correct ** +** ** +*************************************************************************/ +int AssessCorr(QUALITY *Qual) +{ + + float TP, TN, FP, FN; + + if( (Qual->TP == 0 && Qual->FN == 0) || (Qual->TP == 0 && Qual->FP == 0) ) return(FAILURE); + else { + TP = (float)Qual->TP; + TN = (float)Qual->TN; + FP = (float)Qual->FP; + FN =(float)Qual->FN; + + Qual->Corr = (TP*TN - FN*FP)/sqrt((TN+FN)*(TN+FP)*(TP+FN)*(TP+FP)); + + return(SUCCESS); + } +} + +int AssessPerc(QUALITY *Qual) +{ + + float TP, TN, FP, FN; + + TP = (float)Qual->TP; + TN = (float)Qual->TN; + FP = (float)Qual->FP; + FN =(float)Qual->FN; + + Qual->Perc = (TP+TN)/(TP+TN+FP+FN); + + return(SUCCESS); +} + +void ExcludeObvious(char *Asn1, char *Asn2, char *KnownAsn, int Length) +{ + register int i; + + for( i=0; iNProcessed && !ChInStr(Cmd->Processed,SpaceToDash(Chain->Id)) ) { + Chain->Valid = NO; + return(FAILURE); + } + + if( Chain->NRes < 5 ) + return(NotValid(Chain,"less than 5 residues")); + + if( !Cmd->Stringent ) + return(SUCCESS); + + for( Res=0; ResNRes; Res++ ){ + if( !CheckRes(Chain->Rsd[Res]->ResType) ) + Chain->NonStandRes++; + for( At=0; AtRsd[Res]->NAtom; At++) { + if( !CheckAtom(Chain->Rsd[Res]->AtomType[At]) ) + Chain->NonStandAtom++; + if(Chain->Rsd[Res]->Coord[At][0] < MIN_X || Chain->Rsd[Res]->Coord[At][0] > MAX_X || + Chain->Rsd[Res]->Coord[At][1] < MIN_Y || Chain->Rsd[Res]->Coord[At][1] > MAX_Y || + Chain->Rsd[Res]->Coord[At][2] < MIN_Z || Chain->Rsd[Res]->Coord[At][2] > MAX_Z || + Chain->Rsd[Res]->Occupancy[At] < MIN_Occupancy || + Chain->Rsd[Res]->Occupancy[At] > MAX_Occupancy || + Chain->Rsd[Res]->TempFactor[At] < MIN_TempFactor || + Chain->Rsd[Res]->TempFactor[At] > MAX_TempFactor ) + break; + } + if( At < Chain->Rsd[Res]->NAtom ) + break; + } + + if( Res < Chain->NRes ) + return(NotValid(Chain,"suspicious coordinates, occupancy or temperature factor")); + + if( 100.0*(float)Chain->NonStandRes/(float)Chain->NRes > MAXNONSTAND ) + return(NotValid(Chain,"too many non-standard residues")); + + if( Chain->NRes < Cmd->MinLength ) + return(NotValid(Chain,"Short chain")); + + if( Chain->NRes > Cmd->MaxLength ) + return(NotValid(Chain,"Long chain")); + + if( Chain->Method == XRay && + (Chain->Resolution < Cmd->MinResolution || Chain->Resolution > Cmd->MaxResolution ) ) + return(NotValid(Chain,"Resolution out of range")); + + if( (int)strlen(Cmd->Cond) != 0 ) { + + if( ChInStr(Cmd->Cond,'c') ) { + for( Res=0; ResNRes; Res++ ) + if( FindAtom(Chain,Res,"N",&At) || + FindAtom(Chain,Res,"O",&At) || + FindAtom(Chain,Res,"C",&At) ) + break; + + if( Res == Chain->NRes ) + return(NotValid(Chain,"only CA")); + } + + if( Chain->Method == NMR && !ChInStr(Cmd->Cond,'n') ) + return(NotValid(Chain,"NMR chain")); + + if( Chain->Method == XRay && !ChInStr(Cmd->Cond,'x') ) + return(NotValid(Chain,"XRay chain")); + + if( Chain->Method == Model && !ChInStr(Cmd->Cond,'m') ) + return(NotValid(Chain,"Model chain")); + + if( Chain->Published == NO && ChInStr(Cmd->Cond,'p') ) + return(NotValid(Chain,"Not published")); + + if( Chain->DsspAssigned == YES && ChInStr(Cmd->Cond,'d') ) + return(NotValid(Chain,"Assigned according to DSSP")); + + if( ChInStr(Cmd->Cond,'a') ) { + + if( Chain->Valid && Chain->NHelix == 0 && Chain->NSheet == -1 && Chain->NTurn == 0 ) + return(NotValid(Chain,"No assignment")); + + if( (Content = SecStrContent(Chain,&HelAlp,&HelPI,&Hel310,&Sheet,&Turn)) < 0.4 || + Content > 0.9 ) + return(NotValid(Chain,"Suspicious content")); + + SuspCnt = 0; + for( Res=1; ResNRes-1; Res++ ) { + if( ( Chain->Rsd[Res]->Prop->PdbAsn != 'H' && Chain->Rsd[Res]->Prop->PdbAsn != 'T' && + Chain->Rsd[Res]->Prop->Phi > -150.0 && Chain->Rsd[Res]->Prop->Phi < 0.0 && + Chain->Rsd[Res]->Prop->Psi > -100.0 && Chain->Rsd[Res]->Prop->Psi < 10.0) ) + SuspCnt++; + + } + + if( (float)SuspCnt/(float)Chain->NRes > 0.4 ) + return(NotValid(Chain,"Suspicious assignment")); + + for( i=0; iNHelix; i++ ) { + if( !PdbN2SeqN(Chain,Chain->Helix[i]->PDB_ResNumb1,&Beg) || + !PdbN2SeqN(Chain,Chain->Helix[i]->PDB_ResNumb2,&End) || + /* !CheckRes(Chain->Helix[i]->PDB_ResNumb1) || + !CheckRes(Chain->Helix[i]->PDB_ResNumb2) || */ + Chain->Helix[i]->Class > 10 || + Chain->Helix[i]->Class < 1 || + End-Beg > 100 || End-Beg < 0 ) + break; + else + if( Chain->Helix[i]->Class == 1 ) { + Bound[AsnNumb][0] = Beg; + Bound[AsnNumb][1] = End; + AsnNumb++; + } + } + if( i < Chain->NHelix ) + return(NotValid(Chain,"Erraneous helix assignment")); + + for( i=0; iNSheet; i++ ) + for( j=0; jSheet[i]->NStrand; j++ ) { + if( !PdbN2SeqN(Chain,Chain->Sheet[i]->PDB_ResNumb1[j],&Beg) || + !PdbN2SeqN(Chain,Chain->Sheet[i]->PDB_ResNumb2[j],&End) || + /* !CheckRes(Chain->Sheet[i]->PDB_ResNumb1[j]) || + !CheckRes(Chain->Sheet[i]->PDB_ResNumb2[j]) || */ + End-Beg > 100 || End-Beg < 0 ) + break; + else + if( Chain->Sheet[i]->Sence[j] != 0 ) { + Bound[AsnNumb][0] = Beg; + Bound[AsnNumb][1] = End; + AsnNumb++; + } + if( j < Chain->Sheet[i]->NStrand ) + break; + } + + if( i < Chain->NSheet ) + return(NotValid(Chain,"Erraneous sheet assignment")); + + for( i=0; iNTurn; i++ ) + if( !PdbN2SeqN(Chain,Chain->Turn[i]->PDB_ResNumb1,&Beg) || + !PdbN2SeqN(Chain,Chain->Turn[i]->PDB_ResNumb2,&End) || + End-Beg > 100 || End-Beg < 0 ) + break; + + if( i < Chain->NTurn ) + NotValid(Chain,"Erraneous turn assignment"); + + for( i=0; i Bound[i][0] && Bound[j][0] < Bound[i][1]) || + (Bound[j][1] > Bound[i][0] && Bound[j][1] < Bound[i][1]) || + (Bound[i][0] > Bound[j][0] && Bound[i][0] < Bound[j][1]) || + (Bound[i][1] > Bound[j][0] && Bound[i][1] < Bound[j][1]) ) + break; + } + if( j < AsnNumb ) + break; + } + + if( i < AsnNumb-1 ) + return(NotValid(Chain,"Assignment overlap")); + } + } + + fprintf(stderr,"ACCEPTED %s %c %4d %7.3f\n", + Chain->File,Chain->Id,Chain->NRes,Chain->Resolution); + return(SUCCESS); +} + + +int NotValid(CHAIN *Chain, char *Message) +{ + + fprintf(stderr,"IGNORED %s %c ",Chain->File,SpaceToDash(Chain->Id)); + fprintf(stderr,"(%s)\n",Message); + Chain->Valid = NO; + return(FAILURE); + +} + + + diff --git a/command.c b/command.c new file mode 100644 index 0000000..0a1df98 --- /dev/null +++ b/command.c @@ -0,0 +1,68 @@ +#include "stride.h" + +FILE *efopen(char *file, char *mode, char *progname) /* fopen file, die if can't */ +{ + FILE *fp; + + if( (fp=fopen(file,mode)) ) + return fp; + else + die("%s: can't open file %s mode %s\n",progname,file,mode); + return(FAILURE); +} + + +int Uniq(char **List, int ListLength) +{ + int i, j; + + for( i=1; iValid ) + continue; + + + for( Cn2=0; Cn2Valid ) + continue; + + for( Res1=0; Res1NRes; Res1++ ) { + + if( !FindAtom(Chain[Cn1],Res1,"CA",&CA1) ) + continue; + + for( Res2=0; Res2NRes; Res2++ ) { + + if( !FindAtom(Chain[Cn2],Res2,"CA",&CA2) ) + continue; + + D = Dist(Chain[Cn1]->Rsd[Res1]->Coord[CA1], + Chain[Cn2]->Rsd[Res2]->Coord[CA2]); + printf("%c %d <-> %c %d : %7.3f\n", + SpaceToDash(Chain[Cn1]->Id),Res1, + SpaceToDash(Chain[Cn2]->Id),Res2,D); + } + } + } + } + exit(0); +} diff --git a/contact_order.c b/contact_order.c new file mode 100644 index 0000000..265be19 --- /dev/null +++ b/contact_order.c @@ -0,0 +1,66 @@ +#include "stride.h" +#define CO_DIST 6.0 + +void ContactOrder(CHAIN **Chain, int NChain, COMMAND *Cmd ) +{ + + register int Res1, Res2, At1, At2; + int Cn, From, To, NumberOfContacts; + char PDB_Start[RES_FIELD], PDB_End[RES_FIELD]; + double CO; + + for( Cn=0; CnValid ) + continue; + NumberOfContacts = 0; + CO = 0.0; + if( !strcmp(Cmd->FirstResidue,"") ) { + From = 0; + strcpy(PDB_Start,Chain[Cn]->Rsd[0]->PDB_ResNumb); + } + else { + if( !PdbN2SeqN(Chain[Cn],Cmd->FirstResidue,&From) ) { + fprintf(stderr,"Residue %s does not exist in %s chain %c\n", + Cmd->FirstResidue,Chain[Cn]->PdbIdent,SpaceToDash(Chain[Cn]->Id)); + exit(1); + } + strcpy(PDB_Start,Cmd->FirstResidue); + } + if( !strcmp(Cmd->LastResidue,"") ) { + To = Chain[Cn]->NRes; + strcpy(PDB_End,Chain[Cn]->Rsd[Chain[Cn]->NRes-1]->PDB_ResNumb); + } + else { + if( !PdbN2SeqN(Chain[Cn],Cmd->LastResidue,&To) ) { + fprintf(stderr,"Residue %s does not exist in %s chain %c\n", + Cmd->LastResidue,Chain[Cn]->PdbIdent,SpaceToDash(Chain[Cn]->Id)); + exit(1); + } + strcpy(PDB_End,Cmd->LastResidue); + } + for( Res1=From; Res1Rsd[Res1]->NAtom; At1++ ) { + if( !strcmp(Chain[Cn]->Rsd[Res1]->AtomType[At1],"H") ) + continue; + for( Res2 = Res1+1; Res2Rsd[Res2]->NAtom; At2++ ) { + if( !strcmp(Chain[Cn]->Rsd[Res2]->AtomType[At2],"H") ) + continue; + if( Dist(Chain[Cn]->Rsd[Res1]->Coord[At1], + Chain[Cn]->Rsd[Res2]->Coord[At2]) < CO_DIST) { + CO += abs(Res1-Res2); + NumberOfContacts++; + } + } + } + } + } + CO = 100.0*CO/NumberOfContacts; + CO /= (To-From+1); + + printf("%s %c %d ( %s ) %d ( %s ) %5.1f\n", + Chain[Cn]->PdbIdent,SpaceToDash(Chain[Cn]->Id),From,PDB_Start,To-1,PDB_End,CO); + } + exit(0); +} diff --git a/core b/core new file mode 100644 index 0000000000000000000000000000000000000000..69d5b1932e1c5d1b88726c96a8a54ffee583af1d GIT binary patch literal 48 jcmZ?HFG^)%U|?VdVh~^iVlE)gOD!o*PAo_Ti6H|3jkE;q literal 0 HcmV?d00001 diff --git a/die.c b/die.c new file mode 100644 index 0000000..30495f4 --- /dev/null +++ b/die.c @@ -0,0 +1,12 @@ +#include +#include + +void die(char *format, ... ) { +void exit(int return_code); +va_list ptr; +va_start(ptr,format); +vfprintf(stderr,format,ptr); +exit(1); +va_end(ptr); +} + diff --git a/doc/notes.dos b/doc/notes.dos new file mode 100644 index 0000000..11812bf --- /dev/null +++ b/doc/notes.dos @@ -0,0 +1,18 @@ + + +STRIDE was initially developed for UNIX and ported to MSDOS using the freely +available DJGPP compiler which is a port of the GNU C compiler to MSDOS by +DJ Delorie. I tested STRIDE for DOS on hundreds of PDB files using a 486DX2 +PC with 8mB of memory and another one with 16 mB. In general it runs without +problems, but for VERY large PDB files 16 mB of memory are strongly recommended. + + + + +Dmitrij Frishman +European Molecular Biology Laboratory +Meyerhofstr. 1, 69012 Heidelberg, Germany +tel. +49 -6221 - 387231 +fax. +49 -6221 - 387517 +frishman@embl-heidelberg.de + diff --git a/doc/notes.mac b/doc/notes.mac new file mode 100644 index 0000000..c34889d --- /dev/null +++ b/doc/notes.mac @@ -0,0 +1,58 @@ + + +STRIDE was initially developed for UNIX and thoroughly tested on 3000 PDB files and many +different computers. For Macintosh I compiled STRIDE using the commercially available Metrowerks C +compiler. Two versions of the executable were prepared stored in BinHex format: mac68K.hqx for older +Macs and powmac.hqx for PowerMacintosh. + +NOTE ABOUT INTERFACE: STRIDE uses unix-style command line interface. Since Mac has no command +line, I had to use the SIOUX console IO library and modify main() (file stride.c) by adding +just two lines in the very beginning: + +--------------------------------------------------------- + +#include "stride.h" +#include /* First modification */ + +main().... + +.............. + + +argc = ccommand(&argv); /* Second modification */ + +--------------------------------------------------------- + +Note that these two lines are commented out in the source code, so if you want to recompile +the program, you will have to uncomment them. + + +Now if you click on the appropriate executable, a simple window pops up where you can type +all command line parameters exactly as under UNIX, for example: + +1acp.brk -h -f1acp.str (see documentation). + +After you press RETURN, the computer will freeze for 1 to 20 minutes, dependent on the PDB +structure size, and then come back to life again. The PowerMac version is 10-20 times faster +on a PowerMac than mac68K.bin. + +If you need a fancier, more Macintosh-like interface, you are more than welcome to develop +it. I am perfectly willing to cooperate, so please do not hesitate to contact me. + +IMPORTANT NOTE: I am not a Mac expert and this is the first time I used a Mac for anything +other than typing text. I have no idea about Mac's architecture. For example, the current +settings of minimal and typical memory required for the program and stack size were made +essentially randomly. You might want to change these settings using the appropriate Mac +utilities. Any feedback is welcome. Also, since I do not know how to run command scripts +on Mac (is it possible?), the only way for me to test the program was to type command line +parameters for every PDB file. I did it for about 100 randomly selected PDB structures and +the results were correct. Still this is only a limited test... + + + +Dmitrij Frishman +European Molecular Biology Laboratory +Meyerhofstr. 1, 69012 Heidelberg, Germany +tel. +49 -6221 - 387231 +fax. +49 -6221 - 387517 +frishman@embl-heidelberg.de diff --git a/doc/relnotes.doc b/doc/relnotes.doc new file mode 100644 index 0000000..756a30d --- /dev/null +++ b/doc/relnotes.doc @@ -0,0 +1,32 @@ +========================29.01.96 ========================== + +1. I can not supply the compiled Vax VMS version any + more since I have no access to old VAXes. OPENVMS + version is still available. +2. Bug fixed: if a PDB file has no HEADER record, + or if this record does not contain the 4-letter + structure code, STRIDE produces output with no + line breaks. This has now been fixed. I thank + STRIDE users for reporting this bug +3. Please note that the maximal number of atoms in + one residue is set to 50. This is in principle + more than enough. However, if your coordinate set + contains large things (like FAD) which are erraneously + in the ATOM records, STRIDE will not work. Such groups + should be put in HETATM records, where the current limit + is 200 atoms. You can always change these limits by + modifying the following two lines in the file stride.h: + + #define MAX_AT_IN_RES 50 + #define MAX_AT_IN_HETERORES 200 + + +=========================================================== + + +Dmitrij Frishman +European Molecular Biology Laboratory +Meyerhofstr. 1, 69012 Heidelberg, Germany +tel. +49 -6221 - 387231 +fax. +49 -6221 - 387517 +frishman@mailserver.embl-heidelberg.de diff --git a/doc/stride.doc b/doc/stride.doc new file mode 100644 index 0000000..e710d6a --- /dev/null +++ b/doc/stride.doc @@ -0,0 +1,394 @@ + + + + + + + + STRIDE: Protein secondary structure assignment + from atomic coordinates + + Dmitrij Frishman & Patrick Argos + + European Molecular Biology Laboratory + Postfach 102209, Meyerhofstr. 1 + 69012 Heidelberg + Germany + + FRISHMAN@EMBL-HEIDELBERG.DE + ARGOS@EMBL-HEIDELBERG.DE + + + CONTENTS + + + 1. About the method + + 2. Copyright notice + + 3. Availability + + 4. Installation + + 5. Using STRIDE + + 6. Output format + + 7. Bug reports and user feedback + + 8. References + + + ---------------------------------------------------------------------- + + + 1. About the method + + + STRIDE [1] is a program to recognize secondary structural elements in + proteins from their atomic coordinates. It performs the same task as + DSSP by Kabsch and Sander [2] but utilizes both hydrogen bond energy + and mainchain dihedral angles rather than hydrogen bonds alone. It + relies on database-derived recognition parameters with the + crystallographers' secondary structure definitions as a standard-of- + truth. Please see Frishman and Argos [1] for detailed description of + the algorithm. + + + + 2. Copyright notice + + + All rights reserved, whether the whole or part of the program is + concerned. Permission to use, copy, and modify this software and its + documentation is granted for academic use, provided that: + + + i. this copyright notice appears in all copies of the software and + related documentation; + + ii. the reference given below (Frishman and Argos, 1995) must be + cited in any publication of scientific results based in part or + completely on the use of the program; + + iii. bugs will be reported to the authors. + + The use of the software in commercial activities is not allowed + without a prior written commercial license agreement. + + WARNING: STRIDE is provided "as-is" and without warranty of any kind, + express, implied or otherwise, including without limitation any + warranty of merchantability or fitness for a particular purpose. In no + event will the authors be liable for any special, incidental, indirect + or consequential damages of any kind, or any damages whatsoever + resulting from loss of data or profits, whether or not advised of the + possibility of damage, and on any theory of liability, arising out of + or in connection with the use or performance of this software. + + For calculation of the residue solvent accessible area the program NSC + [3,4] is used and was kindly provided by Dr. F.Eisenhaber + (EISENHABER@EMBL-HEIDELBERG.DE). Please direct to him all questions + concerning specifically accessibility calculations. + + + + 3. Availability + + + Executables of STRIDE for several UNIX platforms, VAX/VMS, OpenVMS, + Dos and Mac together with documentation and source code are available + by anonymous FTP from ftp.ebi.ac.uk (directories + /pub/software/unix/stride, /pub/software/dos/stride, + /pub/software/vms/stride, /pub/software/mac/stride). We are willing to + compile the program for other architectures if temporary access to + them will be granted by an interested user. + + Data files with STRIDE secondary structure assignments for the current + release of the PDB [5] databank are in the directory + /pub/databases/stride of the same site. Atomic coordinate sets can be + submitted for secondary structure assignment through electronic mail + to stride@embl-heildelberg.de. A mail message containing HELP in the + first line will be answered with appropriate instructions. See also + WWW page http://www.embl-heidelberg.de/stride/stride_info.html. + + + + 4. Installation + + + For UNIX, DOS and Mac no installation is needed. Just download the + executable corresponding to your platform, and you are all set. For + VAX and OpenVMS you need only to link the executable with a logical + name; for example: + + yourlogicalname:= $ $yourdiskname:[your.directory.name]stride.exe + + and then use yourlogicalname as the program name. + + + + 5. Using STRIDE + + + The only required parameter for STRIDE is the name of the file + containing a set of atomic coordinates in PDB [5] format. By default + STRIDE writes to standard output, i.e. your screen. On systems that + allow to redirect output you can do so to create a disk file. Help is + available if you just type STRIDE without parameters. The following + options are accepted: + + + -fFilename Write output to the file "Filename" rather than to + stdout. + + + -h Report hydrogen bonds. By default no hydrogen bond + information is included in the output. + + -o Report secondary structure summary only. + + -rId1Id2.. Read only chains Id1, Id2 etc. of the PDB file *). All + other chains will be ignored. By default all valid + protein chains are read. + + -cId1Id2.. Process only chains Id1, Id2 ...etc *). Secondary + structure assignment will be produced only for these + chains, but other chains that are present will be taken + into account while calculating residue accessible + surface and detecting inter-chain hydrogen bonds and, + possibly, interchain beta-sheets. By default all + protein chains read are processed. + + -mFilename Generate a Molscript [6] file. Using the program + Molscript by Per Craulis you can create a postscript + picture of your structure. You can manually edit the + Molscript file produced by STRIDE to achieve the + desired orientation and to include additional details. + + -q[Filename] Generate sequence file in FASTA [7] format and die. + Filename is optional. If no file name is specified, + stdandard output is used. + + All options are case- and position-insensitive. + + Examples: + + + 1. Calculate secondary structure assignment for 1ACP including + hydrogen bond information: + + stride 1acp.brk -h + + 2. Calculate secondary structure assignment for 4RUB and write the + output to the file 4rub.str + + stride 4rub.brk -f4rub.str + + 3. Calculate secondary structure assignment for chain B of 4RUB. + Ignore all other chains. Generate a Molscript file 4rub.mol. + + stride 4rub.brk -rb -m4rub.mol + + 4. Calculate secondary structure assignment for chain C of 2GLS in + the presence of chains A and B. Report secondary structure + summary only. + + stride 2gls.brk -rabc -cc -o + + + + 6. Output format + + + STRIDE produces output that is easily readable both visually and with + computer programs. The side effect of this conveniency is larger file + size of individual STRIDE entries. Every record is 79 symbols long and + has the following general format: + + Position Description + + 1-3 Record code + 4-5 Not used + 6-73 Data + 74-75 Not used + 75-79 Four letter PDB code (if available) + + Below follows the description of each record type. + + + Code Description and format of data + + REM Remarks and blank lines + + Format: free + + HDR Header. Protein name, date of file creation and PDB code + + Format: free + + CMP Compound.Full name of the molecule and identifying + information + + Format: free + + SRC Species, organ, tissue, and mutant from which the molecule + has been obtained + + Format: free + + AUT Names of the structure authors + + Format: free + + CHN File name and PDB chain identifier*). + + Format: File name beginning from position 6 followed + by one space and one-letter chain identifier + + SEQ Amino acid sequence + + Format: 6-9 First residue PDB number + 11-60 Sequence + 62-65 Last residue PDB number + + STR Secondary structure summary + + Format: 11-60 Secondary structure assignment **) + + LOC Location of secondary structure elements + + Format: 6-17 Element name + 19-21 First residue name + 32-26 First residue PDB number + 28-28 First residue chain identifier + 36-38 Last residue name + 42-45 Last residue PDB number + 47-47 Last residue chain identifier + + ASG Detailed secondary structure assignment + + Format: 6-8 Residue name + 10-10 Protein chain identifier + 12-15 PDB residue number + 17-20 Ordinal residue number + 25-25 One letter secondary structure code **) + 27-39 Full secondary structure name + 43-49 Phi angle + 53-59 Psi angle + 65-69 Residue solvent accessible area + + DNR Donor residue + + Format: 6-8 Donor residue name + 10-10 Protein chain identifier + 12-15 PDB residue number + 17-20 Ordinal residue number + 26-28 Acceptor residue name + 30-30 Protein chain identifier + 32-35 PDB residue number + 37-40 Ordinal residue number + 42-45 N..0 distance + 47-52 N..O=C angle + 54-59 O..N-C angle + 61-66 Angle between the planes of donor + complex and O..N-C + 68-73 angle between the planes of acceptor + complex and N..O=C + ACC Acceptor residue + + Format: 6-8 Acceptor residue name + 10-10 Protein chain identifier + 12-15 PDB residue number + 17-20 Ordinal residue number + 26-28 Donor residue name + 30-30 Protein chain identifier + 32-35 PDB residue number + 37-40 Ordinal residue number + 42-45 N..0 distance + 47-52 N..O=C angle + 54-59 O..N-C angle + 61-66 Angle between the planes of donor + complex and O..N-C + 68-73 angle between the planes of acceptor + complex and N..O=C + + + + + + HDR, CMP, SCR and AUT records are directly copied from the PDB file, + if supplied by the authors. If only the secondary structure summary is + requested, only CHN, SEQ, STR and LOC records will be output. + Hydrogen bond information (records DNR and ACC) was made very + redundant to facilitate human reading and will not be reported by + default. + + + *) IMPORTANT NOTE: if the protein chain identifier is ' ' (space), it + will be substituted by '-' (dash) everywhere in the STRIDE output. + The same is true for command line parameters involving chain + identifiers where you have to specify '-' instead of ' '. + + **) One-letter secondary structure code is nearly the same as used in + DSSP [2] (see Frishman and Argos [1] for details): + + H Alpha helix + G 3-10 helix + I PI-helix + E Extended conformation + B or b Isolated bridge + T Turn + C Coil (none of the above) + + + For each record (data line) except those with codes REM and STR the + number of fields is consistent and is readily suitable for processing + with external tools, such as awk, perl, etc. + + + + 7. Bug reports and user feedback + + + Please send your suggestions, questions and bug reports to + FRISHMAN@EMBL-HEIDELBERG.DE. Send your contact address to get + information on updates and new features. + + + + 8. References + + + + 1. Frishman,D & Argos,P. (1995) Knowledge-based secondary structure + assignment. Proteins: structure, function and genetics, 23, + 566-579. + + 2. Kabsch,W. & Sander,C. (1983) Dictionary of protein secondary + structure: pattern recognition of hydrogen-bonded and + geometrical features. Biopolymers, 22: 2577-2637. + + 3. Eisenhaber, F. and Argos, P. (1993) Improved strategy in + analytic surface calculation for molecular systems: handling of + singularities and computational efficiency. J. comput. Chem. 14, + 1272-1280. + + 4. Eisenhaber, F., Lijnzaad, P., Argos, P., Sander, C., and Scharf, + M. (1995) The double cubic lattice method: efficient approaches + to numerical integration of surface area and volume and to dot + surface contouring of molecular assemblies. J. comput. Chem. 16, + 273-284. + + 5. Bernstein, F.C., Koetzle, T.F., Williams, G.J., Meyer, E.F., + Brice, M.D., Rodgers, J.R., Kennard, O., Shimanouchi, T., and + Tasumi, M. (1977) The protein data bank: a computer-based + archival file for macromolecular structures. J. Mol. Biol. 112, + 535-542. + + 6. Kraulis, P.J. (1991) MOLSCRIPT: a program to produce both + detailed and schematic plots of protein structures. J. Appl. + Cryst. 24, 946-950. + + 7. Pearson, W.R. (1990) Rapid and sensitive sequence comparison + with FASTP and FASTA. Methods. Enzymol. 183, 63-98. + diff --git a/dssp.c b/dssp.c new file mode 100644 index 0000000..db31797 --- /dev/null +++ b/dssp.c @@ -0,0 +1,210 @@ +#include "stride.h" + +int ReadDSSP(CHAIN **Chain, DSSP **Dssp, COMMAND *Cmd) +{ + + FILE *fi; + int ChainNumber = -1, Start = 0, i; + BOOLEAN DuplicateChain = NO; + BUFFER Buffer, Tmp1, Tmp2; + char *Fields[MAX_FIELD]; + + if( strlen(Cmd->DsspFile) == 0 ) { + strcpy(Cmd->DsspFile,DSSPPATH); + GetFileNameFromPath(Chain[0]->File,Tmp1); + StripPathFromLastExtention(Tmp1,Tmp2); + strcat(Cmd->DsspFile,Tmp2); + strcat(Cmd->DsspFile,".dssp"); + } + + if( (fi = fopen(Cmd->DsspFile,"r")) ) { + + while( fgets(Buffer,BUFSZ,fi) != NULL && !DuplicateChain ) { + if( Buffer[2] == '#' ) Start = 1; + else + if( Start == 1 ) { + if( Buffer[13] == '!' ) continue; + if( ChainNumber > 0 ) { + for( i=0; iId == Buffer[11] ) { + DuplicateChain = YES; + fprintf(stderr,"# Duplicate chain(s) in DSSP file %s\n",Cmd->DsspFile); + break; + } + } + if( ( ChainNumber == -1 || Buffer[11] != Dssp[ChainNumber]->Id ) ) { + ChainNumber++; + Dssp[ChainNumber] = (DSSP *)ckalloc(sizeof(DSSP)); + Dssp[ChainNumber]->ResType = CharMatrix(MAX_RES,RES_FIELD); + Dssp[ChainNumber]->PDB_ResNumb = CharMatrix(MAX_RES,RES_FIELD); + Dssp[ChainNumber]->SecondStr = (char *)ckalloc(MAX_RES*sizeof(char)); + Dssp[ChainNumber]->Accessibility = (float *)ckalloc(MAX_RES*sizeof(float)); + strcpy(Dssp[ChainNumber]->File,Cmd->DsspFile); + Dssp[ChainNumber]->Id = Buffer[11]; + Dssp[ChainNumber]->NRes = 0; + } + + if( islower(Buffer[13]) ) Buffer[13] = 'C'; + strcpy(Dssp[ChainNumber]->ResType[ Dssp[ChainNumber]->NRes ],OneToThree(Buffer[13])); + if( Buffer[16] == ' ' ) + Dssp[ChainNumber]->SecondStr[ Dssp[ChainNumber]->NRes ] = 'C'; + else + Dssp[ChainNumber]->SecondStr[ Dssp[ChainNumber]->NRes ] = Buffer[16]; + SplitString(Buffer+6,Fields,1); + strcpy(Dssp[ChainNumber]->PDB_ResNumb[Dssp[ChainNumber]->NRes],Fields[0]); + SplitString(Buffer+34,Fields,1); + Dssp[ChainNumber]->Accessibility[ Dssp[ChainNumber]->NRes ] = atof(Fields[0]); + Dssp[ChainNumber]->NRes++; + } + } + fclose(fi); + } + + ChainNumber++; + + for( i=0; iId = SpaceToDash(Dssp[i]->Id); + + return(ChainNumber); +} + +/************************************************************************* +** ** +** Check whether PDB and DSSP files correspond to each other ** +** ** +** INPUT: *Chain Pointer to a PDB chain ** +** *Dssp Pointer to a DSSP chain ** +** ** +*************************************************************************/ + +int CompPdbDssp(CHAIN *Chain, DSSP *Dssp) +{ + + int Res, CA; + + /* If the first or the last PDB residue does not have Ca, insert one residue in + coil conformation in the beginning or in the end of the DSSP chain */ + if( !FindAtom(Chain,0,"CA",&CA) ) + InsertFirst(Dssp,Chain); + + if( Chain->NRes-1 > 0 && !FindAtom(Chain,Chain->NRes-1,"CA",&CA) ) + InsertLast(Dssp,Chain); + + /* Check correspondence of residue types */ + for( Res=0; ResNRes; Res++ ) + if( strcmp(Chain->Rsd[Res]->ResType,Dssp->ResType[Res]) ) + return(FAILURE); + + /* If DSSP chain is still longer than PDB chain, shrink it */ + if( Chain->NRes != Dssp->NRes ) + Dssp->NRes = Chain->NRes; + + return(SUCCESS); +} + +/************************************************************************* +** ** +** Insert one residue in the beginning of a DSSP chain and assign coil ** +** conformation to it. This is neccessary to get rid of descrepancy ** +** between the DSSP and PDB protein chains resulting from the fact ** +** that DSSP does not consider residues without Ca atoms. Such residues,** +** e.g. ACE, often occur as first residues in PDB files ** +** ** +** INPUT: *Chain Pointer to protein chain ** +** *Dssp Pointer to DSSP chain ** +** ** +** OUTPUT: *DSSP Pointer to modified DSSP chain ** +** ** +*************************************************************************/ +void InsertFirst(DSSP *Dssp, CHAIN *Chain) +{ + int Res; + + for( Res=Dssp->NRes; Res>=1; Res-- ) { + strcpy(Dssp->ResType[Res],Dssp->ResType[Res-1]); + strcpy(Dssp->PDB_ResNumb[Res],Dssp->PDB_ResNumb[Res-1]); + Dssp->SecondStr[Res] = Dssp->SecondStr[Res-1]; + } + + strcpy(Dssp->ResType[0],Chain->Rsd[0]->ResType); + strcpy(Dssp->PDB_ResNumb[0],Chain->Rsd[0]->PDB_ResNumb); + Dssp->SecondStr[0] = 'C'; + + Dssp->NRes++; +} + +/************************************************************************* +** ** +** Insert one residue in the end a DSSP chain and assign coil ** +** conformation to it. This is neccessary to get rid of descrepancy ** +** between the DSSP and PDB protein chains resulting from the fact ** +** that DSSP does not consider residues without Ca atoms. Such residues,** +** often occur as last residues in PDB files ** +** ** +** INPUT: *Chain Pointer to protein chain ** +** *Dssp Pointer to DSSP chain ** +** ** +** OUTPUT: *DSSP Pointer to modified DSSP chain ** +** ** +*************************************************************************/ +void InsertLast(DSSP *Dssp, CHAIN *Chain) +{ + + strcpy(Dssp->ResType[Dssp->NRes],Chain->Rsd[Dssp->NRes]->ResType); + strcpy(Dssp->PDB_ResNumb[Dssp->NRes],Chain->Rsd[Dssp->NRes]->PDB_ResNumb); + Dssp->SecondStr[Dssp->NRes] = 'C'; + + Dssp->NRes++; +} + +/************************************************************************* +** ** +** Get DSSP secondary structure assignment for every residue ** +** ** +*************************************************************************/ +void GetDsspAsn(CHAIN **Chain, int NChain, COMMAND *Cmd) +{ + DSSP **Dssp; + + int NDsspChain=0, DsspCn, Cn, i; + + Dssp = (DSSP **)ckalloc(MAX_CHAIN*sizeof(DSSP *)); + + if( (NDsspChain = ReadDSSP(Chain,Dssp,Cmd)) == 0 ) + die("NODSSP Dssp file for %s not found\n",Chain[0]->File); + + for( Cn=0; CnValid ) + continue; + + for( DsspCn=0; DsspCnId) == Dssp[DsspCn]->Id ) + break; + + if( DsspCn == NDsspChain ) { + fprintf(stderr,"No DSSP chain corresponding to %s%c\n", + Chain[Cn]->File,SpaceToDash(Chain[Cn]->Id)); + continue; + } + + if( !CompPdbDssp(Chain[Cn],Dssp[DsspCn]) ) + die("PDBDSSPDIF Chain %s%c differs from %s%c\n", + Dssp[DsspCn]->File,Dssp[DsspCn]->Id,Chain[Cn]->File,SpaceToDash(Chain[Cn]->Id)); + + for( i=0; iNRes; i++ ) { + Chain[Cn]->Rsd[i]->Prop->DsspAsn = Dssp[DsspCn]->SecondStr[i]; + Chain[Cn]->Rsd[i]->Prop->DsspSolv = Dssp[DsspCn]->Accessibility[i]; + } + } + + if( Cmd->DsspAsn ) { + for( i=0; i= Length ) + return(0); + + ElLength = ElemLength-1; + Count1 = 0; + Count2 = 0; + Count3 = 0; + + Beg = -1; + + for( i=1; i 0 && + ( Asn1[i] != Asn1[i-1] || Asn2[i] != Asn2[i-1] || Asn3[i] != Asn3[i-1] ) ) + || + i == Length-1 ) { + + if( Count1 >= ElLength && Count2 >= ElLength && Count3 < ElLength ) + (*YYN)++; + else + if( Count1 < ElLength && Count2 >= ElLength && Count3 >= ElLength ) + (*NYY)++; + else + if( Count1 >= ElLength && Count2 < ElLength && Count3 < ElLength ) + (*YNN)++; + else + if( Count1 < ElLength && Count2 < ElLength && Count3 >= ElLength ) + (*NNY)++; + +/* if( Count1 >= ElLength || Count2 >= ElLength || Count3 >= ElLength ) { + * for( j=Beg-1; j= ElLength && ( Count2 < ElLength || Count3 < ElLength ) ) + for( j=Beg-1; j= ElLength && ( Count1 < ElLength || Count3 < ElLength ) ) + for( j=Beg-1; j= ElLength && ( Count1 < ElLength || Count2 < ElLength ) ) + for( j=Beg-1; j Count2 ) + (*Worse)++; + else + if( Count2 > Count1 ) + (*Better)++; + Beg = -1; + } + } + return(TotalNumber); +} + + diff --git a/escape.c b/escape.c new file mode 100644 index 0000000..1bad7d5 --- /dev/null +++ b/escape.c @@ -0,0 +1,12 @@ +#include +#include + +int escape(int RetVal, char *format, ... ) { +va_list ptr; + +va_start(ptr,format); +vfprintf(stderr,format,ptr); +va_end(ptr); +return(RetVal); +} + diff --git a/filename.c b/filename.c new file mode 100644 index 0000000..7ca7e91 --- /dev/null +++ b/filename.c @@ -0,0 +1,28 @@ +#include +#include + +void GetFileNameFromPath(char *Path, char *FileName) +{ + + int i; + static char DirDelim[5] = { ':','/','\\',']','\0'}; + + for( i = (int)strlen(Path)-1; i>=0; i-- ) + if( strchr(DirDelim,Path[i]) ) break; + + strcpy(FileName,Path+i+1); +} + + +void StripPathFromLastExtention(char *Path, char *StrippedPath) +{ + int i; + + strcpy(StrippedPath,Path); + + for( i = (int)strlen(StrippedPath); i>=0; i-- ) + if( StrippedPath[i] == '.' ) { + StrippedPath[i] = '\0'; + break; + } +} diff --git a/fillasn.c b/fillasn.c new file mode 100644 index 0000000..210e874 --- /dev/null +++ b/fillasn.c @@ -0,0 +1,462 @@ +#include "stride.h" + +void FillAsnAntiPar(char *Asn1, char *Asn2, CHAIN **Chain, int Cn1, int Cn2, + PATTERN **Pat, int NPat, COMMAND *Cmd) +{ + register int i, j; + int Beg1, Beg2, End1, End2; + int B1D, B1A, B2D, B2A, E1D, E1A, E2D, E2A; + char B1DCn, B1ACn, B2DCn, B2ACn, E1DCn, E1ACn, E2DCn, E2ACn, Beg1Cn, Beg2Cn; + PATTERN *CurrPat, *PrevPat;; + + for( i=0; iNei1 != NULL && Pat[i]->Nei2 == NULL ) + CurrPat = Pat[i]->Nei1; + else + if( Pat[i]->Nei2 != NULL && Pat[i]->Nei1 == NULL ) + CurrPat = Pat[i]->Nei2; + else + continue; + + if( Cmd->Info ) { + fprintf(stdout,"From: %c %c ", + Pat[i]->Hb1->Dnr->Chain->Id,Pat[i]->Hb2->Dnr->Chain->Id); + if( Pat[i]->Hb1->Dnr->Chain->Id == Chain[Cn1]->Id ) + fprintf(stdout,"%s %s %s %s \n", + Chain[Cn1]->Rsd[Pat[i]->Hb1->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn2]->Rsd[Pat[i]->Hb1->Acc->A_Res]->PDB_ResNumb, + Chain[Cn2]->Rsd[Pat[i]->Hb2->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn1]->Rsd[Pat[i]->Hb2->Acc->A_Res]->PDB_ResNumb); + else + fprintf(stdout,"%s %s %s %s \n", + Chain[Cn2]->Rsd[Pat[i]->Hb1->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn1]->Rsd[Pat[i]->Hb1->Acc->A_Res]->PDB_ResNumb, + Chain[Cn1]->Rsd[Pat[i]->Hb2->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn2]->Rsd[Pat[i]->Hb2->Acc->A_Res]->PDB_ResNumb); + } + + PrevPat = Pat[i]; + while( CurrPat->Nei1 != NULL && CurrPat->Nei2 != NULL ) { + + if( (CurrPat->Nei1->Nei1 == CurrPat || CurrPat->Nei1->Nei2 == CurrPat) && + CurrPat->Nei1 != PrevPat ) { + PrevPat = CurrPat; + CurrPat = CurrPat->Nei1; + } + else + if( (CurrPat->Nei2->Nei1 == CurrPat || CurrPat->Nei2->Nei2 == CurrPat) && + CurrPat->Nei2 != PrevPat ) { + PrevPat = CurrPat; + CurrPat = CurrPat->Nei2; + } + else { + fprintf(stdout,"Cycle Anti%s%c i = %d \n",Chain[Cn1]->File,Chain[Cn1]->Id,i); + break; + } + } + + if( Cmd->Info ) { + fprintf(stdout,"To: %c %c ", + CurrPat->Hb1->Dnr->Chain->Id,CurrPat->Hb2->Dnr->Chain->Id); + if( CurrPat->Hb1->Dnr->Chain->Id == Chain[Cn1]->Id ) + fprintf(stdout,"%s %s %s %s \n", + Chain[Cn1]->Rsd[CurrPat->Hb1->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn2]->Rsd[CurrPat->Hb1->Acc->A_Res]->PDB_ResNumb, + Chain[Cn2]->Rsd[CurrPat->Hb2->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn1]->Rsd[CurrPat->Hb2->Acc->A_Res]->PDB_ResNumb); + else + fprintf(stdout,"%s %s %s %s \n", + Chain[Cn2]->Rsd[CurrPat->Hb1->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn1]->Rsd[CurrPat->Hb1->Acc->A_Res]->PDB_ResNumb, + Chain[Cn1]->Rsd[CurrPat->Hb2->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn2]->Rsd[CurrPat->Hb2->Acc->A_Res]->PDB_ResNumb); + } + + Alias(&B1D,&B1A,&B2D,&B2A,&B1DCn,&B1ACn,&B2DCn,&B2ACn,Pat[i]); + Alias(&E1D,&E1A,&E2D,&E2A,&E1DCn,&E1ACn,&E2DCn,&E2ACn,CurrPat); + + if( (Cn1 != Cn2 || E1D - B2A < E2D - B2A ) && + ( MakeEnds(&Beg1,B1D,B2A,&Beg1Cn,B1DCn,&End1,E2A,E1D,E2ACn,&Beg2,E2D,E1A,&Beg2Cn,E2DCn, + &End2,B1A,B2D,B1ACn,Pat,NPat) || + MakeEnds(&Beg1,B1D,B2A,&Beg1Cn,B1DCn,&End1,E1D,E2A,E1DCn,&Beg2,E1A,E2D,&Beg2Cn,E1ACn, + &End2,B1A,B2D,B1ACn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || E2D - B2A < E1D - B2A ) && + ( MakeEnds(&Beg1,B1D,B2A,&Beg1Cn,B1DCn,&End1,E1A,E2D,E1ACn,&Beg2,E1D,E2A,&Beg2Cn,E1DCn, + &End2,B1A,B2D,B1ACn,Pat,NPat) || + MakeEnds(&Beg1,B1D,B2A,&Beg1Cn,B1DCn,&End1,E2D,E1A,E2DCn,&Beg2,E2A,E1D,&Beg2Cn,E2ACn, + &End2,B1A,B2D,B1ACn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || B2A - E1D < B2A - E2D ) && + ( MakeEnds(&Beg1,B1A,B2D,&Beg1Cn,B1ACn,&End1,E2D,E1A,E2DCn,&Beg2,E2A,E1D,&Beg2Cn,E2ACn, + &End2,B1D,B2A,B1DCn,Pat,NPat) || + MakeEnds(&Beg1,B1A,B2D,&Beg1Cn,B1ACn,&End1,E1A,E2D,E1ACn,&Beg2,E1D,E2A,&Beg2Cn,E1DCn, + &End2,B1D,B2A,B1DCn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || B2A - E2D < B2A - E1D ) && + ( MakeEnds(&Beg1,B1A,B2D,&Beg1Cn,B1ACn,&End1,E1D,E2A,E1DCn,&Beg2,E1A,E2D,&Beg2Cn,E1ACn, + &End2,B1D,B2A,B1DCn,Pat,NPat) || + MakeEnds(&Beg1,B1A,B2D,&Beg1Cn,B1ACn,&End1,E2A,E1D,E2ACn,&Beg2,E2D,E1A,&Beg2Cn,E2DCn, + &End2,B1D,B2A,B1DCn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || B1D - E2A < B2D - E2A ) && + ( MakeEnds(&Beg1,E1D,E2A,&Beg1Cn,E1DCn,&End1,B2A,B1D,B2ACn,&Beg2,B2D,B1A,&Beg2Cn,B2DCn, + &End2,E1A,E2D,E1ACn,Pat,NPat) || + MakeEnds(&Beg1,E1D,E2A,&Beg1Cn,E1DCn,&End1,B1D,B2A,B1DCn,&Beg2,B1A,B2D,&Beg2Cn,B1ACn, + &End2,E1A,E2D,E1ACn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || B2D - E2A < B1D - E2A ) && + ( MakeEnds(&Beg1,E1D,E2A,&Beg1Cn,E1DCn,&End1,B1A,B2D,B1ACn,&Beg2,B1D,B2A,&Beg2Cn,B1DCn, + &End2,E1A,E2D,E1ACn,Pat,NPat) || + MakeEnds(&Beg1,E1D,E2A,&Beg1Cn,E1DCn,&End1,B2D,B1A,B2DCn,&Beg2,B2A,B1D,&Beg2Cn,B2ACn, + &End2,E1A,E2D,E1ACn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || E2A - B1D < E2A - B2D ) && + ( MakeEnds(&Beg1,E1A,E2D,&Beg1Cn,E1ACn,&End1,B2D,B1A,B2DCn,&Beg2,B2A,B1D,&Beg2Cn,B2ACn, + &End2,E1D,E2A,E1DCn,Pat,NPat) || + MakeEnds(&Beg1,E1A,E2D,&Beg1Cn,E1ACn,&End1,B1A,B2D,B1ACn,&Beg2,B1D,B2A,&Beg2Cn,B1DCn, + &End2,E1D,E2A,E1DCn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || E2A - B2D < E2A - B1D ) && + ( MakeEnds(&Beg1,E1A,E2D,&Beg1Cn,E1ACn,&End1,B1D,B2A,B1DCn,&Beg2,B1A,B2D,&Beg2Cn,B1ACn, + &End2,E1D,E2A,E1DCn,Pat,NPat) || + MakeEnds(&Beg1,E1A,E2D,&Beg1Cn,E1ACn,&End1,B2A,B1D,B2ACn,&Beg2,B2D,B1A,&Beg2Cn,B2DCn, + &End2,E1D,E2A,E1DCn,Pat,NPat) ) ) + ; + else { +/* fprintf(stdout,"Ne tot variant.. Anti.. %s%c\n",Chain[Cn1]->File,Chain[Cn1]->Id);*/ + continue; + } + + + if( Beg1Cn == Chain[Cn1]->Id ) { + for( j=Beg1; j<=End1; j++ ) + Asn1[j] = 'N'; + for( j=Beg2; j<=End2; j++ ) + Asn2[j] = 'N'; + } + else { + for( j=Beg1; j<=End1; j++ ) + Asn2[j] = 'N'; + for( j=Beg2; j<=End2; j++ ) + Asn1[j] = 'N'; + } + + Pat[i]->Nei1 = NULL; + Pat[i]->Nei2 = NULL; + CurrPat->Nei1 = NULL; + CurrPat->Nei2 = NULL; + + } +} + + +void FillAsnPar(char *Asn1, char *Asn2, CHAIN **Chain, int Cn1, int Cn2, + PATTERN **Pat, int NPat, COMMAND *Cmd) +{ + register int i, j; + int Beg1, Beg2, End1, End2; + int B1D, B1A, B2D, B2A, E1D, E1A, E2D, E2A; + char B1DCn, B1ACn, B2DCn, B2ACn, E1DCn, E1ACn, E2DCn, E2ACn, Beg1Cn, Beg2Cn; + PATTERN *CurrPat, *PrevPat;; + + for( i=0; iNei1 != NULL && Pat[i]->Nei2 == NULL ) + CurrPat = Pat[i]->Nei1; + else + if( Pat[i]->Nei2 != NULL && Pat[i]->Nei1 == NULL ) + CurrPat = Pat[i]->Nei2; + else + continue; + + if( Cmd->Info ) { + fprintf(stdout,"From: %c %c ", + Pat[i]->Hb1->Dnr->Chain->Id,Pat[i]->Hb2->Dnr->Chain->Id); + if( Pat[i]->Hb1->Dnr->Chain->Id == Chain[Cn1]->Id ) + fprintf(stdout,"%s %s %s %s \n", + Chain[Cn1]->Rsd[Pat[i]->Hb1->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn2]->Rsd[Pat[i]->Hb1->Acc->A_Res]->PDB_ResNumb, + Chain[Cn2]->Rsd[Pat[i]->Hb2->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn1]->Rsd[Pat[i]->Hb2->Acc->A_Res]->PDB_ResNumb); + else + fprintf(stdout,"%s %s %s %s \n", + Chain[Cn2]->Rsd[Pat[i]->Hb1->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn1]->Rsd[Pat[i]->Hb1->Acc->A_Res]->PDB_ResNumb, + Chain[Cn1]->Rsd[Pat[i]->Hb2->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn2]->Rsd[Pat[i]->Hb2->Acc->A_Res]->PDB_ResNumb); + } + + PrevPat = Pat[i]; + while( CurrPat->Nei1 != NULL && CurrPat->Nei2 != NULL ) { + + if( (CurrPat->Nei1->Nei1 == CurrPat || CurrPat->Nei1->Nei2 == CurrPat) && + CurrPat->Nei1 != PrevPat ) { + PrevPat = CurrPat; + CurrPat = CurrPat->Nei1; + } + else { + PrevPat = CurrPat; + CurrPat = CurrPat->Nei2; + } + } + + if( Cmd->Info ) { + fprintf(stdout,"To: %c %c ", + CurrPat->Hb1->Dnr->Chain->Id,CurrPat->Hb2->Dnr->Chain->Id); + if( CurrPat->Hb1->Dnr->Chain->Id == Chain[Cn1]->Id ) + fprintf(stdout,"%s %s %s %s \n", + Chain[Cn1]->Rsd[CurrPat->Hb1->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn2]->Rsd[CurrPat->Hb1->Acc->A_Res]->PDB_ResNumb, + Chain[Cn2]->Rsd[CurrPat->Hb2->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn1]->Rsd[CurrPat->Hb2->Acc->A_Res]->PDB_ResNumb); + else + fprintf(stdout,"%s %s %s %s \n", + Chain[Cn2]->Rsd[CurrPat->Hb1->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn1]->Rsd[CurrPat->Hb1->Acc->A_Res]->PDB_ResNumb, + Chain[Cn1]->Rsd[CurrPat->Hb2->Dnr->D_Res]->PDB_ResNumb, + Chain[Cn2]->Rsd[CurrPat->Hb2->Acc->A_Res]->PDB_ResNumb); + } + + Alias(&B1D,&B1A,&B2D,&B2A,&B1DCn,&B1ACn,&B2DCn,&B2ACn,Pat[i]); + Alias(&E1D,&E1A,&E2D,&E2A,&E1DCn,&E1ACn,&E2DCn,&E2ACn,CurrPat); + + if( ( Cn1 != Cn2 || abs(E1D-B2A) < abs(E2D-B2A) ) && + ( MakeEnds(&Beg1,B1D,B2A,&Beg1Cn,B1DCn,&End1,E2A,E1D,E2ACn,&Beg2,B1A,B2D,&Beg2Cn,B1ACn, + &End2,E2D,E1A,E2DCn,Pat,NPat) || + MakeEnds(&Beg1,B1D,B2A,&Beg1Cn,B1DCn,&End1,E1D,E2A,E1DCn,&Beg2,B1A,B2D,&Beg2Cn,B1ACn, + &End2,E1A,E2D,E1ACn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || abs(E2D-B2A) < abs(E1D-B2A) ) && + ( MakeEnds(&Beg1,B1D,B2A,&Beg1Cn,B1DCn,&End1,E1A,E2D,E1ACn,&Beg2,B1A,B2D,&Beg2Cn,B1ACn, + &End2,E1D,E2A,E1DCn,Pat,NPat) || + MakeEnds(&Beg1,B1D,B2A,&Beg1Cn,B1DCn,&End1,E2D,E1A,E2DCn,&Beg2,B1A,B2D,&Beg2Cn,B1ACn, + &End2,E2A,E1D,E2ACn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || abs(B2A-E1D) < abs(B2A-E2D) ) && + ( MakeEnds(&Beg1,B1A,B2D,&Beg1Cn,B1ACn,&End1,E2D,E1A,E2DCn,&Beg2,B1D,B2A,&Beg2Cn,B1DCn, + &End2,E2A,E1D,E2ACn,Pat,NPat) || + MakeEnds(&Beg1,B1A,B2D,&Beg1Cn,B1ACn,&End1,E1A,E2D,E1ACn,&Beg2,B1D,B2A,&Beg2Cn,B1DCn, + &End2,E1D,E2A,E1DCn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || abs(B2A-E2D) < abs(B2A-E1D) ) && + ( MakeEnds(&Beg1,B1A,B2D,&Beg1Cn,B1ACn,&End1,E1D,E2A,E1DCn,&Beg2,B1D,B2A,&Beg2Cn,B1DCn, + &End2,E1A,E2D,E1ACn,Pat,NPat) || + MakeEnds(&Beg1,B1A,B2D,&Beg1Cn,B1ACn,&End1,E2A,E1D,E2ACn,&Beg2,B1D,B2A,&Beg2Cn,B1DCn, + &End2,E2D,E1A,E2DCn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || abs(B1D-E2A) < abs(B2D-E2A) ) && + ( MakeEnds(&Beg1,E1D,E2A,&Beg1Cn,E1DCn,&End1,B2A,B1D,B2ACn,&Beg2,E1A,E2D,&Beg2Cn,E1ACn, + &End2,B2D,B1A,B2DCn,Pat,NPat) || + MakeEnds(&Beg1,E1D,E2A,&Beg1Cn,E1DCn,&End1,B1D,B2A,B1DCn,&Beg2,E1A,E2D,&Beg2Cn,E1ACn, + &End2,B1A,B2D,B1ACn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || abs(B2D-E2A) < abs(B1D-E2A) ) && + ( MakeEnds(&Beg1,E1D,E2A,&Beg1Cn,E1DCn,&End1,B1A,B2D,B1ACn,&Beg2,E1A,E2D,&Beg2Cn,E1ACn, + &End2,B1D,B2A,B1DCn,Pat,NPat) || + MakeEnds(&Beg1,E1D,E2A,&Beg1Cn,E1DCn,&End1,B2D,B1A,B2DCn,&Beg2,E1A,E2D,&Beg2Cn,E1ACn, + &End2,B2A,B1D,B2ACn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || abs(E2A-B1D) < abs(E2A-B2D) ) && + ( MakeEnds(&Beg1,E1A,E2D,&Beg1Cn,E1ACn,&End1,B2D,B1A,B2DCn,&Beg2,E1D,E2A,&Beg2Cn,E1DCn, + &End2,B2A,B1D,B2ACn,Pat,NPat) || + MakeEnds(&Beg1,E1A,E2D,&Beg1Cn,E1ACn,&End1,B1A,B2D,B1ACn,&Beg2,E1D,E2A,&Beg2Cn,E1DCn, + &End2,B1D,B2A,B1DCn,Pat,NPat) ) ) + ; + else + if( ( Cn1 != Cn2 || abs(E2A-B2D) < abs(E2A-B1D) ) && + ( MakeEnds(&Beg1,E1A,E2D,&Beg1Cn,E1ACn,&End1,B1D,B2A,B1DCn,&Beg2,E1D,E2A,&Beg2Cn,E1DCn, + &End2,B1A,B2D,B1ACn,Pat,NPat) || + MakeEnds(&Beg1,E1A,E2D,&Beg1Cn,E1ACn,&End1,B2A,B1D,B2ACn,&Beg2,E1D,E2A,&Beg2Cn,E1DCn, + &End2,B2D,B1A,B2DCn,Pat,NPat) ) ) + ; + else { +/* fprintf(stdout,"Ne tot variant.. Par %s%c\n",Chain[Cn1]->File,Chain[Cn1]->Id);*/ + continue; + } + + if( Beg1Cn == Chain[Cn1]->Id ) { + for( j=Beg1; j<=End1; j++ ) Asn1[j] = 'P'; + for( j=Beg2; j<=End2; j++ ) Asn2[j] = 'P'; + } + else { + for( j=Beg1; j<=End1; j++ ) Asn2[j] = 'P'; + for( j=Beg2; j<=End2; j++ ) Asn1[j] = 'P'; + } + + Pat[i]->Nei1 = NULL; + Pat[i]->Nei2 = NULL; + CurrPat->Nei1 = NULL; + CurrPat->Nei2 = NULL; + + } +} + + +int MakeEnds(int *Beg1, int ResBeg1, int NeiBeg1, char *Beg1Cn, char ResBeg1Cn, int *End1, + int ResEnd1, int NeiEnd1, char ResEnd1Cn, int *Beg2, int ResBeg2, int NeiBeg2, + char *Beg2Cn, char ResBeg2Cn, int *End2, int ResEnd2, int NeiEnd2, + char ResEnd2Cn, PATTERN **Pat, int NPat) +{ + + register int i; + int Flag1 = 0, Flag2 = 0; + + + if( ResBeg1 <= NeiBeg1 && NeiBeg1 <= NeiEnd1 && NeiEnd1 <= ResEnd1 && + ResBeg2 <= NeiBeg2 && NeiBeg2 <= NeiEnd2 && NeiEnd2 <= ResEnd2 && + ResBeg1Cn == ResEnd1Cn && ResBeg2Cn == ResEnd2Cn ) { + + *Beg1 = ResBeg1; + *End1 = ResEnd1; + *Beg2 = ResBeg2; + *End2 = ResEnd2; + *Beg1Cn = ResBeg1Cn; + *Beg2Cn = ResBeg2Cn; + + for( i=0; iHb1->Dnr->D_Res == (*Beg1) + && Pat[i]->Hb1->Acc->A_Res == (*End2) + && Pat[i]->Hb1->Dnr->Chain->Id == (*Beg1Cn) + && Pat[i]->Hb1->Acc->Chain->Id == (*Beg2Cn) ) + || + (Pat[i]->Hb1->Acc->A_Res == (*Beg1) + && Pat[i]->Hb1->Dnr->D_Res == (*End2) + && Pat[i]->Hb1->Acc->Chain->Id == (*Beg1Cn) + && Pat[i]->Hb1->Dnr->Chain->Id == (*Beg2Cn) ) ) + && Pat[i]->Hb1->Dnr->D_Res == Pat[i]->Hb2->Acc->A_Res + && Pat[i]->Hb2->Dnr->D_Res == Pat[i]->Hb1->Acc->A_Res ) + Flag1 = 1; + if( ( (Pat[i]->Hb1->Dnr->D_Res == (*Beg2) + && Pat[i]->Hb1->Acc->A_Res == (*End1) + && Pat[i]->Hb1->Dnr->Chain->Id == (*Beg2Cn) + && Pat[i]->Hb1->Acc->Chain->Id == (*Beg1Cn) ) + || + (Pat[i]->Hb1->Acc->A_Res == (*Beg2) + && Pat[i]->Hb1->Dnr->D_Res == (*End1) + && Pat[i]->Hb1->Acc->Chain->Id == (*Beg2Cn) + && Pat[i]->Hb1->Dnr->Chain->Id == (*Beg1Cn) ) ) + && Pat[i]->Hb1->Dnr->D_Res == Pat[i]->Hb2->Acc->A_Res + && Pat[i]->Hb2->Dnr->D_Res == Pat[i]->Hb1->Acc->A_Res ) + Flag2 = 1; + } + + if( !Flag1 ) { + if( *Beg1 != NeiBeg1 ) (*Beg1)++; + if( *End2 != NeiEnd2 ) (*End2)--; + } + + if( !Flag2 ) { + if( *End1 != NeiEnd1 ) (*End1)--; + if( *Beg2 != NeiBeg2 ) (*Beg2)++; + } + return(SUCCESS); + } + + return(FAILURE); +} + + +void FilterAntiPar(PATTERN **Pat, int NPat) +{ + + register int i, j; + int I1A, I1D, I2A, I2D, J1A, J1D, J2A, J2D; + char I1ACn, I1DCn, I2ACn, I2DCn, J1ACn, J1DCn, J2ACn, J2DCn; + + for( i=0; iExistPattern ) continue; + + Alias(&I1D,&I1A,&I2D,&I2A,&I1DCn,&I1ACn,&I2DCn,&I2ACn,Pat[i]); + + for( j=0; jExistPattern ) continue; + + Alias(&J1D,&J1A,&J2D,&J2A,&J1DCn,&J1ACn,&J2DCn,&J2ACn,Pat[j]); + + if( J1D == J2A && J2D == J1A && I1D != I2A && I2D != I1A && + ( (J1D == I1D && J1A == I1A) || (J1D == I1A && J1A == I1D) || + (J1D == I2A && J1A == I2D) || (J1D == I2D && J1A == I2A) ) ) continue; + + if( ( ( I1D < I2A || I2D < I1A ) && + ( (J1A <= I2A && J1A >= I1D && J2D <= I2A && J2D >= I1D && J2DCn == I1DCn && + J2A <= I1A && J2A >= I2D && J1D <= I1A && J1D >= I2D && J1DCn == I2DCn) || + (J2A <= I2A && J2A >= I1D && J1D <= I2A && J1D >= I1D && J1DCn == I1DCn && + J1A <= I1A && J1A >= I2D && J2D <= I1A && J2D >= I2D && J2DCn == I2DCn) ) ) || + ( ( I1D > I2A || I2D > I1A ) && + ( (J1A >= I2A && J1A <= I1D && J2D >= I2A && J2D <= I1D && J2DCn == I1DCn && + J2A >= I1A && J2A <= I2D && J1D >= I1A && J1D <= I2D && J1DCn == I2DCn) || + (J2A >= I2A && J2A <= I1D && J1D >= I2A && J1D <= I1D && J1DCn == I1DCn && + J1A >= I1A && J1A <= I2D && J2D >= I1A && J2D <= I2D && J2DCn == I2DCn) ) ) ) { + Pat[j]->ExistPattern = NO; + } + } + } +} + +void FilterPar(PATTERN **Pat, int NPat) +{ + + register int i, j; + int I1A, I1D, I2A, I2D, J1A, J1D, J2A, J2D; + char I1ACn, I1DCn, I2ACn, I2DCn, J1ACn, J1DCn, J2ACn, J2DCn; + + for( i=0; iExistPattern ) continue; + + Alias(&I1D,&I1A,&I2D,&I2A,&I1DCn,&I1ACn,&I2DCn,&I2ACn,Pat[i]); + + for( j=0; jExistPattern ) continue; + + Alias(&J1D,&J1A,&J2D,&J2A,&J1DCn,&J1ACn,&J2DCn,&J2ACn,Pat[j]); + + if( ( ( I1A >= I2D && I1D >= I2A ) && + ( (J1A >= I2A && J1A <= I1D && J2D >= I2A && J2D <= I1D && J2DCn == I1DCn && + J2A <= I1A && J2A >= I2D && J1D <= I1A && J1D >= I2D && J1DCn == I2DCn) || + (J2A >= I2A && J2A <= I1D && J1D >= I2A && J1D <= I1D && J1DCn == I1DCn && + J1A <= I1A && J1A >= I2D && J2D <= I1A && J2D >= I2D && J2DCn == I2DCn) ) ) || + + ( I2A >= I1D && I2D >= I1A && + ( (J1A <= I2A && J1A >= I1D && J2D <= I2A && J2D >= I1D && J2DCn == I1DCn && + J2A >= I1A && J2A <= I2D && J1D >= I1A && J1D <= I2D && J1DCn == I2DCn) || + + (J2A <= I2A && J2A >= I1D && J1D <= I2A && J1D >= I1D && J1DCn == I1DCn && + J1A >= I1A && J1A <= I2D && J2D >= I1A && J2D <= I2D && J2DCn == I2DCn) ) ) ) { + Pat[j]->ExistPattern = NO; + } + } + } +} + +void Alias(int *D1,int *A1,int *D2,int *A2,char *D1Cn,char *A1Cn,char *D2Cn,char *A2Cn, + PATTERN *Pat) +{ + *D1 = Pat->Hb1->Dnr->D_Res; + *A1 = Pat->Hb1->Acc->A_Res; + *D2 = Pat->Hb2->Dnr->D_Res; + *A2 = Pat->Hb2->Acc->A_Res; + *D1Cn = Pat->Hb1->Dnr->Chain->Id; + *A1Cn = Pat->Hb1->Acc->Chain->Id; + *D2Cn = Pat->Hb2->Dnr->Chain->Id; + *A2Cn = Pat->Hb2->Acc->Chain->Id; +} + diff --git a/geometry.c b/geometry.c new file mode 100644 index 0000000..4e8683f --- /dev/null +++ b/geometry.c @@ -0,0 +1,389 @@ +/************************************************************************* +** ** +** Calculate torsion angle ** +** ** +** INPUT: *Coord1, *Coord2, *Coord3, *Coord4 Coordinates of four atoms ** +** ** +** RETURNS: Calculate torsion angle ** +** ** +** Adapted from the program of D.S.Moss. ** +** Reference: Moss, D. S. (1992) Molecular geometry. In: ** +** Computer modelling of biomolecular processess, Goodfellow, J.M, ** +** Moss,D.S., eds, pp. 5-18. ** +** ** +*************************************************************************/ + +#include "stride.h" + +float Torsion(float *Coord1, float *Coord2, float *Coord3, float *Coord4) +{ + double Comp[3][3], ScalarProd, TripleScalarProd, AbsTorsAng; + double Perp_123[3], Perp_234[3], Len_Perp_123, Len_Perp_234; + int i, j, k; + + /* Find the components of the three bond vectors */ + for( i=0; i<3; i++ ) { + Comp[0][i] = (double)(Coord2[i]-Coord1[i]); + Comp[1][i] = (double)(Coord3[i]-Coord2[i]); + Comp[2][i] = (double)(Coord4[i]-Coord3[i]); + } + + /* Calculate vectors perpendicular to the planes 123 and 234 */ + Len_Perp_123 = 0.0; Len_Perp_234 = 0.0; + for( i=0; i<3; i++ ) { + j = (i+1)%3; + k = (j+1)%3; + Perp_123[i] = Comp[0][j]*Comp[1][k] - Comp[0][k]*Comp[1][j]; + Perp_234[i] = Comp[1][j]*Comp[2][k] - Comp[1][k]*Comp[2][j]; + Len_Perp_123 += Perp_123[i]*Perp_123[i]; + Len_Perp_234 += Perp_234[i]*Perp_234[i]; + } + + Len_Perp_123 = sqrt(Len_Perp_123); + Len_Perp_234 = sqrt(Len_Perp_234); + + /* Normalize the vectors perpendicular to 123 and 234 */ + for( i=0; i<3; i++ ) { + Perp_123[i] /= Len_Perp_123; + Perp_234[i] /= Len_Perp_234; + } + + /* Find the scalar product of the unit normals */ + ScalarProd = 0.0; + for( i=0; i<3; i++ ) + ScalarProd += Perp_123[i]*Perp_234[i]; + + /* Find the absolute value of the torsion angle */ + if( ScalarProd > 0.0 && fabs(ScalarProd - 1.0) < Eps ) + ScalarProd -= Eps; + else + if( ScalarProd < 0.0 && fabs(ScalarProd + 1.0) < Eps ) + ScalarProd += Eps; + AbsTorsAng = RADDEG*acos(ScalarProd); + + /* Find the triple scalar product of the three bond vectors */ + TripleScalarProd = 0.0; + for( i=0; i<3; i++ ) + TripleScalarProd += Comp[0][i]*Perp_234[i]; + + /* Torsion angle has the sign of the triple scalar product */ + return( (TripleScalarProd > 0.0) ? (float)AbsTorsAng : (float)(-AbsTorsAng) ); + +} +/************************************************************************* +** ** +** INPUT: *Coord1 Coordinates of the first point ** +** *Coord2 Coordinates of the second point ** +** ** +** RETURNS: Distance between two points ** +** ** +*************************************************************************/ +float Dist(float *Coord1, float *Coord2) +{ + register int i; + float Dist=0; + + for( i=0; i<3; i++ ) + Dist += (Coord1[i]-Coord2[i])*(Coord1[i]-Coord2[i]); + + return( sqrt(Dist) ); +} + +/************************************************************************* +** ** +** INPUT: *Coord1 Coordinates of the first point ** +** *Coord2 Coordinates of the second point ** +** *Coord3 Coordinates of the third point ** +** ** +** RETURNS: Angle 1-2-3 ** +** ** +*************************************************************************/ +float Ang(float *Coord1, float *Coord2, float *Coord3) +{ + float Vector1[3], Vector2[3]; + double A, B, C, D; + + Vector1[0] = Coord1[0] - Coord2[0]; + Vector1[1] = Coord1[1] - Coord2[1]; + Vector1[2] = Coord1[2] - Coord2[2]; + + Vector2[0] = Coord3[0] - Coord2[0]; + Vector2[1] = Coord3[1] - Coord2[1]; + Vector2[2] = Coord3[2] - Coord2[2]; + + A = Vector1[0]*Vector2[0]+Vector1[1]*Vector2[1]+Vector1[2]*Vector2[2]; + B = sqrt( Vector1[0]*Vector1[0]+Vector1[1]*Vector1[1]+Vector1[2]*Vector1[2]); + C = sqrt( Vector2[0]*Vector2[0]+Vector2[1]*Vector2[1]+Vector2[2]*Vector2[2]); + + D = A/(B*C); + if( D > 0.0 && fabs(D - 1.0) < Eps ) + D -= Eps; + else + if( D < 0.0 && fabs(D + 1.0) < Eps ) + D += Eps; + + return((float)(RADDEG*acos(D))); +} + +/************************************************************************* +** ** +** INPUT: *Chain Protein chain ** +** *Res Residue number ** +** ** +** OUTPUT: Chain->Rsd[Res]->Prop->Phi Phi torsional angle ** +** ** +*************************************************************************/ +void PHI(CHAIN *Chain, int Res) +{ + + int C_Prev, N_Curr, CA_Curr, C_Curr; + RESIDUE *r, *rr; + + r = Chain->Rsd[Res]; + r->Prop->Phi = 360.0; + + if( Res == 0 ) + return; + + rr = Chain->Rsd[Res-1]; + + if( FindAtom(Chain,Res-1,"C",&C_Prev) && FindAtom(Chain,Res,"N",&N_Curr) && + FindAtom(Chain,Res,"CA",&CA_Curr) && FindAtom(Chain,Res,"C",&C_Curr) && + Dist(rr->Coord[C_Prev],r->Coord[N_Curr]) < BREAKDIST ) { + r->Prop->Phi = Torsion(rr->Coord[C_Prev],r->Coord[N_Curr], + r->Coord[CA_Curr],r->Coord[C_Curr]); + } +} + +/************************************************************************* +** ** +** INPUT: *Chain Protein chain ** +** *Res Residue number ** +** ** +** OUTPUT: Chain->Rsd[Res]->Prop->Psi Psi torsional angle ** +** ** +*************************************************************************/ +void PSI(CHAIN *Chain, int Res) +{ + + int N_Curr, CA_Curr, C_Curr, N_Next; + RESIDUE *r, *rr; + + r = Chain->Rsd[Res]; + r->Prop->Psi = 360.0; + + if( Res == Chain->NRes-1 ) + return; + + rr = Chain->Rsd[Res+1]; + + if( FindAtom(Chain,Res,"N",&N_Curr) && FindAtom(Chain,Res,"CA",&CA_Curr) && + FindAtom(Chain,Res,"C",&C_Curr) && FindAtom(Chain,Res+1,"N",&N_Next) && + Dist(r->Coord[C_Curr],rr->Coord[N_Next]) < BREAKDIST ){ + + r->Prop->Psi = Torsion(r->Coord[N_Curr],r->Coord[CA_Curr], + r->Coord[C_Curr],rr->Coord[N_Next]); + } +} + +/************************************************************************* +** ** +** INPUT: *Chain Protein chain ** +** *Res Residue number ** +** ** +** OUTPUT: *Omega Omega torsional angle ** +** ** +*************************************************************************/ +void OMEGA(CHAIN *Chain, int Res) +{ + + int CA_Prev, C_Prev, N_Curr, CA_Curr; + RESIDUE *r, *rr; + + + r = Chain->Rsd[Res]; + r->Prop->Omega = 360.0; + + if( Res == 0 ) + return; + + rr = Chain->Rsd[Res-1]; + + if( FindAtom(Chain,Res-1,"CA",&CA_Prev) && FindAtom(Chain,Res-1,"C",&C_Prev) && + FindAtom(Chain,Res,"N",&N_Curr) && FindAtom(Chain,Res,"CA",&CA_Curr) ) { + + r->Prop->Omega = Torsion(rr->Coord[CA_Prev],rr->Coord[C_Prev], + r->Coord[N_Curr],r->Coord[CA_Curr]); + } +} + +/************************************************************************* +** ** +** Place atom X in the plane of atoms 1,2 and 3 given the ** +** distance |X-3| and angle 2-3-X ** +** ** +** INPUT: *Coord1, *Coord2, *Coord3 Coordinates of three atoms in the ** +** plane ** +** Dist3X Distance between atom 3 and the ** +** atom to be placed ** +** Ang23X Angle between atoms 2,3 and the ** +** atom to be placed ** +** ** +** OUTPUT: *Coordx Coordinates of the placed atom ** +** ** +*************************************************************************/ + + +void Place123_X(float *Coord1, float *Coord2, float *Coord3, float Dist3X, float Ang23X, + float *CoordX) +{ + +/* + + Atom1 + \ AtomX + \ ^UnVect2 / + \| / + Atom2----------Atom3->UnVect1 + +*/ + + float Length_23, Length_12; + float Proj3X_1, Proj3X_2, Proj12_1, Proj12_2, Rad1, Rad2; + float UnVect1[3], UnVect2[3]; + int i; + + Length_23 = Dist(Coord3,Coord2); + Length_12 = Dist(Coord2,Coord1); + Rad1 = RAD(180.0-Ang23X); + Rad2 = RAD(Ang(Coord1,Coord2,Coord3)-90.0); + Proj3X_1 = Dist3X*cos(Rad1); + Proj3X_2 = Dist3X*sin(Rad1); + Proj12_2 = cos(Rad2)*Length_12; + Proj12_1 = sin(Rad2)*Length_12; + + for( i=0; i<3; i++ ) { + UnVect1[i] = (Coord3[i]-Coord2[i])/Length_23; + UnVect2[i] = ((Coord1[i]-Coord2[i]) - ( -UnVect1[i]*Proj12_1))/Proj12_2; + } + + for( i=0; i<3; i++ ) + CoordX[i] = Proj3X_1*UnVect1[i]+Proj3X_2*UnVect2[i]+Coord3[i]; +} + + +/************************************************************************* +** ** +** INPUT: *Vector1, Vector2 ** +** ** +** OUTPUT: *Product Vector pruduct of Vector1 and Vector2 ** +** ** +*************************************************************************/ +float VectorProduct(float *Vector1, float *Vector2, float *Product) +{ + + int i, j, k; + float ProductLength; + + ProductLength = 0.0; + + for( i=0; i<3; i++ ) { + j = (i+1)%3; + k = (j+1)%3; + Product[i] = Vector1[j]*Vector2[k] - Vector1[k]*Vector2[j]; + ProductLength += Product[i]*Product[i]; + } + + return(sqrt(ProductLength)); +} + +/************************************************************************* +** ** +** Find projection of an atom to a plane ** +** ** +** INPUT: *Coord1, *Coord2, *Coord3 Coordinates of three atoms in a ** +** plance ** +** *Coord4 Coordinates of the fourth atom ** +** ** +** OUTPUT: *Coord_Proj4_123 Coordinates of the fourth atom's ** +** projection to the place ** +** ** +*************************************************************************/ +void Project4_123(float *Coord1, float *Coord2, float *Coord3, float *Coord4, + float *Coord_Proj4_123) +{ + +/* + Atom4 + Atom3 . + \ . + \ . + \ . .Proj4_123 + \ .. + Atom2-------Atom1 + +*/ + + + float Vector21[3], Vector23[3], Vector14[3], VectorNormal_123[3]; + float Length_21 = 0.0, Length_23 = 0.0, Length_14 = 0.0, NormalLength; + float COS_Norm_14, Proj_14_Norm; + int i; + + for( i=0; i<3; i++ ) { + Vector21[i] = Coord1[i] - Coord2[i]; + Vector23[i] = Coord3[i] - Coord2[i]; + Vector14[i] = Coord4[i] - Coord1[i]; + Length_21 += Vector21[i]*Vector21[i]; + Length_23 += Vector23[i]*Vector23[i]; + Length_14 += Vector14[i]*Vector14[i]; + } + + Length_21 = sqrt(Length_21); + Length_23 = sqrt(Length_23); + Length_14 = sqrt(Length_14); + + NormalLength = VectorProduct(Vector21,Vector23,VectorNormal_123); + + for( i=0; i<3; i++ ) + VectorNormal_123[i] /= NormalLength; + + COS_Norm_14 = 0.0; + + for( i=0; i<3; i++ ) + COS_Norm_14 += VectorNormal_123[i]*Vector14[i]; + + COS_Norm_14 /= (Length_14*NormalLength); + + if( COS_Norm_14 < 0.0 ) { + COS_Norm_14 = fabs(COS_Norm_14); + for( i=0; i<3; i++ ) + VectorNormal_123[i] = -VectorNormal_123[i]; + } + + Proj_14_Norm = Length_14*COS_Norm_14; + + for( i=0; i<3; i++ ) { + VectorNormal_123[i] *= Proj_14_Norm; + Coord_Proj4_123[i] = (Vector14[i] - VectorNormal_123[i]) + Coord1[i]; + } +} + +double GetAtomRadius(char *AtomType) +{ + + if( !strcmp(AtomType,"O") ) + return(1.40); + else + if( !strcmp(AtomType,"N") ) + return(1.65); + else + if( !strcmp(AtomType,"CA") ) + return(1.87); + else + if( !strcmp(AtomType,"C") ) + return(1.76); + else + return(1.80); +} + diff --git a/hbenergy.c b/hbenergy.c new file mode 100644 index 0000000..f2a453c --- /dev/null +++ b/hbenergy.c @@ -0,0 +1,72 @@ +#include "stride.h" + +/************************************************* + Calculate the hydrogen bond energy as defined by + Boobbyer et al., 1989 +**************************************************/ + +void GRID_Energy(float *CA2, float *C, float *O, float *H, float *N, COMMAND *Cmd, HBOND *HBond) +{ + + float ProjH[3]; + + /***** Distance dependence ( 8-6 potential ) ****/ + + if( Cmd->Truncate && HBond->AccDonDist < RmGRID ) + HBond->AccDonDist = RmGRID; + HBond->Er = CGRID/pow(HBond->AccDonDist,8.0) - DGRID/pow(HBond->AccDonDist,6.0); + + /************** Angular dependance ****************/ + + /* Find projection of the hydrogen on the O-C-CA plane */ + Project4_123(O,C,CA2,H,ProjH); + + + /* Three angles determining the direction of the hydrogen bond */ + HBond->ti = fabs(180.0 - Ang(ProjH,O,C)); + HBond->to = Ang(H,O,ProjH); + HBond->p = Ang(N,H,O); + + /* Calculate both angle-dependent HB energy components Et and Ep */ + if( HBond->ti >= 0.0 && HBond->ti < 90.0 ) + HBond->Et = cos(RAD(HBond->to))*(0.9+0.1*sin(RAD(2*HBond->ti))); + else + if( HBond->ti >= 90.0 && HBond->ti < 110.0 ) + HBond->Et = K1GRID*cos(RAD(HBond->to))* + (pow((K2GRID-pow(cos(RAD(HBond->ti)),2.0)),3.0)); + else + HBond->Et = 0.0; + + if( HBond->p > 90.0 && HBond->p < 270.0 ) + HBond->Ep = pow(cos(RAD(HBond->p)),2.0); + else + HBond->Ep = 0.0; + + /******** Full hydrogen bond energy *********************/ + HBond->Energy = 1000.0*HBond->Er*HBond->Et*HBond->Ep; +} + +#define Q -27888.0 + +/******************************************************** + Calculate the energy of polar interaction as defined by + Kabsch and Sander (1983) +*********************************************************/ + +void DSSP_Energy(float *Dummy, float *C, float *O, float *H, float *N, COMMAND *Cmd, + HBOND *HBond) + +/* Dummy not used, for compatibility with GRID_Energy */ +{ HBond->Energy = Q/Dist(O,H) + Q/Dist(C,N) - Q/HBond->AccDonDist - Q/Dist(C,H); } + + + + + + + + + + + + diff --git a/helix.c b/helix.c new file mode 100644 index 0000000..8a82714 --- /dev/null +++ b/helix.c @@ -0,0 +1,114 @@ +#include "stride.h" + +void Helix(CHAIN **Chain, int Cn, HBOND **HBond, COMMAND *Cmd, float **PhiPsiMap) +{ + + int BondNumb, i; + float *Prob, CONST; + RESIDUE **r; + + CONST = 1+Cmd->C1_H; + + Prob = (float *)ckalloc(MAX_RES*sizeof(float)); + + for( i=0; iNRes; i++ ) + Prob[i] = 0.0; + + + for( i=0; iNRes-5; i++ ) { + + r = &Chain[Cn]->Rsd[i]; + + if( r[0]->Prop->PhiZn != ERR && r[0]->Prop->PsiZn != ERR && + r[1]->Prop->PhiZn != ERR && r[1]->Prop->PsiZn != ERR && + r[2]->Prop->PhiZn != ERR && r[2]->Prop->PsiZn != ERR && + r[3]->Prop->PhiZn != ERR && r[3]->Prop->PsiZn != ERR && + r[4]->Prop->PhiZn != ERR && r[4]->Prop->PsiZn != ERR ) { + + if( (BondNumb = FindPolInt(HBond,r[4],r[0])) != ERR ) { + Prob[i] = HBond[BondNumb]->Energy*(CONST+Cmd->C2_H* + 0.5*(PhiPsiMap[r[0]->Prop->PhiZn][r[0]->Prop->PsiZn]+ + PhiPsiMap[r[4]->Prop->PhiZn][r[4]->Prop->PsiZn])); + + } + } + } + + for( i=0; iNRes-5; i++ ) { + + if( Prob[i] < Cmd->Treshold_H1 && Prob[i+1] < Cmd->Treshold_H1 ) { + + r = &Chain[Cn]->Rsd[i]; + + r[1]->Prop->Asn = 'H'; + r[2]->Prop->Asn = 'H'; + r[3]->Prop->Asn = 'H'; + r[4]->Prop->Asn = 'H'; + if( r[0]->Prop->PhiZn!= ERR && r[0]->Prop->PsiZn != ERR && + PhiPsiMap[r[0]->Prop->PhiZn][r[0]->Prop->PsiZn] > Cmd->Treshold_H3 ) + r[0]->Prop->Asn = 'H'; + if( r[5]->Prop->PhiZn != ERR && r[5]->Prop->PsiZn != ERR && + PhiPsiMap[r[5]->Prop->PhiZn][r[5]->Prop->PsiZn] > Cmd->Treshold_H4 ) + r[5]->Prop->Asn = 'H'; + } + } + + for( i=0; iNRes-4; i++ ) { + + r = &Chain[Cn]->Rsd[i]; + + if( FindBnd(HBond,r[3],r[0]) != ERR && FindBnd(HBond,r[4],r[1]) != ERR && + /*************************** This should be improved **************************/ + ( (r[1]->Prop->Asn != 'H' && r[2]->Prop->Asn != 'H') || + (r[2]->Prop->Asn != 'H' && r[3]->Prop->Asn != 'H') ) ) + /******************************************************************************/ + { + r[1]->Prop->Asn = 'G'; + r[2]->Prop->Asn = 'G'; + r[3]->Prop->Asn = 'G'; + } + } + + for( i=0; iNRes-6; i++ ) { + + r = &Chain[Cn]->Rsd[i]; + + if( FindBnd(HBond,r[5],r[0]) != ERR && FindBnd(HBond,r[6],r[1]) != ERR && + r[1]->Prop->Asn == 'C' && r[2]->Prop->Asn == 'C' && + r[3]->Prop->Asn == 'C' && r[4]->Prop->Asn == 'C' && + r[5]->Prop->Asn == 'C' ) { + r[1]->Prop->Asn = 'I'; + r[2]->Prop->Asn = 'I'; + r[3]->Prop->Asn = 'I'; + r[4]->Prop->Asn = 'I'; + r[5]->Prop->Asn = 'I'; + } + } + + if( Cmd->Info ) { + fprintf(stdout,"%s%c\n",Chain[Cn]->File,Chain[Cn]->Id); + + for( i=0; iNRes-4; i++ ) { + + r = &Chain[Cn]->Rsd[i]; + + if( r[0]->Prop->PhiZn != ERR && r[0]->Prop->PsiZn != ERR && + r[4]->Prop->PhiZn != ERR && r[4]->Prop->PsiZn != ERR ) { + + fprintf(stdout,"%s (%d) %c %10.7f %8.5f %8.5f | %4d %4d\n", + r[0]->PDB_ResNumb,i,r[0]->Prop->Asn,Prob[i], + PhiPsiMap[r[0]->Prop->PhiZn][r[0]->Prop->PsiZn], + PhiPsiMap[r[4]->Prop->PhiZn][r[4]->Prop->PsiZn], + r[4]->Prop->PhiZn,r[4]->Prop->PsiZn); + } + } + } + free(Prob); +} + + + + + + + diff --git a/hydrbond.c b/hydrbond.c new file mode 100644 index 0000000..47d5397 --- /dev/null +++ b/hydrbond.c @@ -0,0 +1,612 @@ +#include "stride.h" + +int FindDnr(CHAIN *Chain, DONOR **Dnr, int *NDnr, COMMAND *Cmd) +{ + + int Res, dc; + char Rsd[RES_FIELD]; + + dc = *NDnr; + + for( Res=0; ResNRes; Res++ ) { + + strcpy(Rsd,Chain->Rsd[Res]->ResType); + + DefineDnr(Chain,Dnr,&dc,Res,Nsp2,Peptide,1.90,0); + + if( !Cmd->SideChainHBond ) continue; + + if( !strcmp(Rsd,"TRP") ) + DefineDnr(Chain,Dnr,&dc,Res,Nsp2,Trp,1.90,0); + else if( !strcmp(Rsd,"ASN") ) DefineDnr(Chain,Dnr,&dc,Res,Nsp2,Asn,1.90,0); + else if( !strcmp(Rsd,"GLN") ) DefineDnr(Chain,Dnr,&dc,Res,Nsp2,Gln,1.90,0); + else if( !strcmp(Rsd,"ARG") ) { + DefineDnr(Chain,Dnr,&dc,Res,Nsp2,Arg,1.90,1); + DefineDnr(Chain,Dnr,&dc,Res,Nsp2,Arg,1.90,2); + DefineDnr(Chain,Dnr,&dc,Res,Nsp2,Arg,1.90,3); + } + else if( !strcmp(Rsd,"HIS") ) { + DefineDnr(Chain,Dnr,&dc,Res,Nsp2,His,1.90,1); + DefineDnr(Chain,Dnr,&dc,Res,Nsp2,His,1.90,2); + } + else if( !strcmp(Rsd,"LYS") ) DefineDnr(Chain,Dnr,&dc,Res,Nsp3,Lys,2.10,0); + else if( !strcmp(Rsd,"SER") ) DefineDnr(Chain,Dnr,&dc,Res,Osp3,Ser,1.70,0); + else if( !strcmp(Rsd,"THR") ) DefineDnr(Chain,Dnr,&dc,Res,Osp3,Thr,1.70,0); + else if( !strcmp(Rsd,"TYR") ) DefineDnr(Chain,Dnr,&dc,Res,Osp2,Tyr,1.70,0); + } + + *NDnr = dc; + return(dc); +} + +int DefineDnr(CHAIN *Chain, DONOR **Dnr, int *dc, int Res, enum HYBRID Hybrid, enum GROUP Group, + float HB_Radius, int N) +{ + + Dnr[*dc] = (DONOR *)ckalloc(sizeof(DONOR)); + + Dnr[*dc]->Chain = Chain; + Dnr[*dc]->D_Res = Res; + if( Group != Peptide ) + Dnr[*dc]->DD_Res = Res; + else + Dnr[*dc]->DD_Res = Res-1; + Dnr[*dc]->DDI_Res = Res; + Dnr[*dc]->Hybrid = Hybrid; + Dnr[*dc]->Group = Group; + Dnr[*dc]->HB_Radius = HB_Radius; + + if( Group == Peptide ) { + if( Res != 0 ) { + FindAtom(Chain,Res,"N",&Dnr[*dc]->D_At); + FindAtom(Chain,Res-1,"C",&Dnr[*dc]->DD_At); + } + else { + Dnr[*dc]->D_At = ERR; + Dnr[*dc]->DD_At = ERR; + } + FindAtom(Chain,Res,"CA",&Dnr[*dc]->DDI_At); + FindAtom(Chain,Res,"H",&Dnr[*dc]->H); + } + else if( Group == Trp ) { + FindAtom(Chain,Res,"NE1",&Dnr[*dc]->D_At); + FindAtom(Chain,Res,"CE2",&Dnr[*dc]->DD_At); + FindAtom(Chain,Res,"CD1",&Dnr[*dc]->DDI_At); + } + else if( Group == Asn ) { + FindAtom(Chain,Res,"ND1",&Dnr[*dc]->D_At); + FindAtom(Chain,Res,"CG",&Dnr[*dc]->DD_At); + FindAtom(Chain,Res,"CB",&Dnr[*dc]->DDI_At); + } + else if( Group == Gln ) { + FindAtom(Chain,Res,"NE2",&Dnr[*dc]->D_At); + FindAtom(Chain,Res,"CD",&Dnr[*dc]->DD_At); + FindAtom(Chain,Res,"CG",&Dnr[*dc]->DDI_At); + } + else if( Group == Arg ) { + if( N == 1 ) { + FindAtom(Chain,Res,"NE",&Dnr[*dc]->D_At); + FindAtom(Chain,Res,"CZ",&Dnr[*dc]->DD_At); + FindAtom(Chain,Res,"CD",&Dnr[*dc]->DDI_At); + } + else + if( N == 2 ) { + FindAtom(Chain,Res,"NH1",&Dnr[*dc]->D_At); + FindAtom(Chain,Res,"CZ",&Dnr[*dc]->DD_At); + FindAtom(Chain,Res,"NE",&Dnr[*dc]->DDI_At); + } + else + if( N == 3 ) { + FindAtom(Chain,Res,"NH2",&Dnr[*dc]->D_At); + FindAtom(Chain,Res,"CZ",&Dnr[*dc]->DD_At); + FindAtom(Chain,Res,"NE",&Dnr[*dc]->DDI_At); + } + } + else if( Group == His ) { + if( N == 1 ) { + FindAtom(Chain,Res,"ND1",&Dnr[*dc]->D_At); + FindAtom(Chain,Res,"CG",&Dnr[*dc]->DD_At); + FindAtom(Chain,Res,"CE1",&Dnr[*dc]->DDI_At); + } + else if( N == 2 ) { + FindAtom(Chain,Res,"NE2",&Dnr[*dc]->D_At); + FindAtom(Chain,Res,"CE1",&Dnr[*dc]->DD_At); + FindAtom(Chain,Res,"CD2",&Dnr[*dc]->DDI_At); + } + } + else if( Group == Tyr ) { + FindAtom(Chain,Res,"OH",&Dnr[*dc]->D_At); + FindAtom(Chain,Res,"CZ",&Dnr[*dc]->DD_At); + FindAtom(Chain,Res,"CE1",&Dnr[*dc]->DDI_At); + } + else if( Group == Lys ) { + FindAtom(Chain,Res,"NZ",&Dnr[*dc]->D_At); + FindAtom(Chain,Res,"CE",&Dnr[*dc]->DD_At); + } + else if( Group == Ser ) { + FindAtom(Chain,Res,"OG",&Dnr[*dc]->D_At); + FindAtom(Chain,Res,"CB",&Dnr[*dc]->DD_At); + } + else if( Group == Thr ) { + FindAtom(Chain,Res,"OG1",&Dnr[*dc]->D_At); + FindAtom(Chain,Res,"CB",&Dnr[*dc]->DD_At); + } + + if( Dnr[*dc]->H == ERR || Dnr[*dc]->D_At == ERR || Dnr[*dc]->DD_At == ERR || + (Dnr[*dc]->DDI_At == ERR && (Hybrid == Nsp2 || Hybrid == Osp2 )) ) { + free(Dnr[*dc]); return(FAILURE); + } + else (*dc)++; + return(SUCCESS); +} + + +int FindAcc(CHAIN *Chain, ACCEPTOR **Acc, int *NAcc, COMMAND *Cmd) +{ + + int Res, ac; + char Rsd[RES_FIELD]; + + ac = *NAcc; + + for( Res=0; ResNRes; Res++ ) { + strcpy(Rsd,Chain->Rsd[Res]->ResType); + + DefineAcceptor(Chain,Acc,&ac,Res,Osp2,Peptide,1.60,0); + + if( !Cmd->SideChainHBond ) continue; + + if( !strcmp(Rsd,"HIS") ) { + DefineAcceptor(Chain,Acc,&ac,Res,Nsp2,His,1.60,0); + DefineAcceptor(Chain,Acc,&ac,Res,Nsp2,His,1.60,0); + } + else if( !strcmp(Rsd,"SER") ) DefineAcceptor(Chain,Acc,&ac,Res,Osp3,Ser,1.70,0); + else if( !strcmp(Rsd,"THR") ) DefineAcceptor(Chain,Acc,&ac,Res,Osp3,Thr,1.70,0); + else if( !strcmp(Rsd,"ASN") ) DefineAcceptor(Chain,Acc,&ac,Res,Osp2,Asn,1.60,0); + else if( !strcmp(Rsd,"GLN") ) DefineAcceptor(Chain,Acc,&ac,Res,Osp2,Gln,1.60,0); + else if( !strcmp(Rsd,"ASP") ) { + DefineAcceptor(Chain,Acc,&ac,Res,Osp2,Asp,1.60,1); + DefineAcceptor(Chain,Acc,&ac,Res,Osp2,Asp,1.60,2); + } + else if( !strcmp(Rsd,"GLU") ) { + DefineAcceptor(Chain,Acc,&ac,Res,Osp2,Glu,1.60,1); + DefineAcceptor(Chain,Acc,&ac,Res,Osp2,Glu,1.60,2); + } + else if( !strcmp(Rsd,"TYR") ) DefineAcceptor(Chain,Acc,&ac,Res,Osp2,Tyr,1.70,0); + else if( !strcmp(Rsd,"MET") ) DefineAcceptor(Chain,Acc,&ac,Res,Ssp3,Met,1.95,0); + else if( !strcmp(Rsd,"CYS") ) DefineAcceptor(Chain,Acc,&ac,Res,Ssp3,Cys,1.70,0); + } + + *NAcc = ac; + return(ac); +} + + +int DefineAcceptor(CHAIN *Chain, ACCEPTOR **Acc, int *ac, int Res, enum HYBRID Hybrid, + enum GROUP Group, float HB_Radius, int N) +{ + + Acc[*ac] = (ACCEPTOR *)ckalloc(sizeof(ACCEPTOR)); + + Acc[*ac]->Chain = Chain; + Acc[*ac]->A_Res = Res; + Acc[*ac]->AA_Res = Res; + Acc[*ac]->AA2_Res = Res; + Acc[*ac]->Hybrid = Hybrid; + Acc[*ac]->Group = Group; + Acc[*ac]->HB_Radius = HB_Radius; + + if( Group == Peptide ) { + if( Res != Chain->NRes-1 ) { + FindAtom(Chain,Res,"O",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"C",&Acc[*ac]->AA_At); + } + else { + Acc[*ac]->A_At = ERR; + Acc[*ac]->AA_At = ERR; + } + FindAtom(Chain,Res,"CA",&Acc[*ac]->AA2_At); + } + else if( Group == His ) { + if( N == 1 ) { + FindAtom(Chain,Res,"ND1",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CG",&Acc[*ac]->AA_At); + FindAtom(Chain,Res,"CE1",&Acc[*ac]->AA2_At); + } + else if( N == 2 ) { + FindAtom(Chain,Res,"NE2",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CE1",&Acc[*ac]->AA_At); + FindAtom(Chain,Res,"CD2",&Acc[*ac]->AA2_At); + } + } + else if( Group == Asn ) { + FindAtom(Chain,Res,"OD1",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CG",&Acc[*ac]->AA_At); + FindAtom(Chain,Res,"CB",&Acc[*ac]->AA2_At); + } + else if( Group == Gln ) { + FindAtom(Chain,Res,"OE1",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CD",&Acc[*ac]->AA_At); + FindAtom(Chain,Res,"CG",&Acc[*ac]->AA2_At); + } + else if( Group == Asp ) { + if( N == 1 ) { + FindAtom(Chain,Res,"OD1",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CG",&Acc[*ac]->AA_At); + FindAtom(Chain,Res,"CB",&Acc[*ac]->AA2_At); + } + else if( N == 2 ) { + FindAtom(Chain,Res,"ND2",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CG",&Acc[*ac]->AA_At); + FindAtom(Chain,Res,"CB",&Acc[*ac]->AA2_At); + } + } + else if( Group == Glu ) { + if( N == 1 ) { + FindAtom(Chain,Res,"OE1",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CD",&Acc[*ac]->AA_At); + FindAtom(Chain,Res,"CG",&Acc[*ac]->AA2_At); + } + else if( N == 2 ) { + FindAtom(Chain,Res,"NE2",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CD",&Acc[*ac]->AA_At); + FindAtom(Chain,Res,"CG",&Acc[*ac]->AA2_At); + } + } + else if( Group == Tyr ) { + FindAtom(Chain,Res,"OH",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CZ",&Acc[*ac]->AA_At); + FindAtom(Chain,Res,"CE1",&Acc[*ac]->AA2_At); + } + else if( Group == Ser ) { + FindAtom(Chain,Res,"OG",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CB",&Acc[*ac]->AA_At); + } + else if( Group == Thr ) { + FindAtom(Chain,Res,"OG1",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CB",&Acc[*ac]->AA_At); + } + else if( Group == Met ) { + FindAtom(Chain,Res,"SD",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CG",&Acc[*ac]->AA_At); + } + else if( Group == Cys ) { + FindAtom(Chain,Res,"SG",&Acc[*ac]->A_At); + FindAtom(Chain,Res,"CB",&Acc[*ac]->AA_At); + } + + if( Acc[*ac]->A_At == ERR || Acc[*ac]->AA_At == ERR || + (Acc[*ac]->AA2_At == ERR && (Hybrid == Nsp2 || Hybrid == Osp2 )) ) { + free(Acc[*ac]); return(FAILURE); + } + else (*ac)++; + return(SUCCESS); +} + + +int FindHydrogenBonds(CHAIN **Chain, int NChain, HBOND **HBond, COMMAND *Cmd) +{ + DONOR **Dnr; + ACCEPTOR **Acc; + BOOLEAN *BondedDonor, *BondedAcceptor; + int NDnr=0, NAcc=0; + int dc, ac, ccd, cca, cc, hc=0, i; + void (*HBOND_Energy)(); + BUFFER Text; + + Dnr = (DONOR **)ckalloc(MAXDONOR*sizeof(DONOR *)); + Acc = (ACCEPTOR **)ckalloc(MAXACCEPTOR*sizeof(ACCEPTOR *)); + + for( cc=0; ccEnergyType == 'D' ) + HBOND_Energy = DSSP_Energy; + else + HBOND_Energy = GRID_Energy; + + for( dc=0; dcGroup != Peptide && !Cmd->SideChainHBond ) continue; + + for( ac=0; acA_Res - Dnr[dc]->D_Res) < 2 && Acc[ac]->Chain->Id == Dnr[dc]->Chain->Id ) + continue; + + if( Acc[ac]->Group != Peptide && !Cmd->SideChainHBond ) continue; + + if( hc == MAXHYDRBOND ) + die("Number of hydrogen bonds exceeds current limit of %d in %s\n", + MAXHYDRBOND,Chain[0]->File); + HBond[hc] = (HBOND *)ckalloc(sizeof(HBOND)); + + HBond[hc]->ExistHydrBondRose = NO; + HBond[hc]->ExistHydrBondBaker = NO; + HBond[hc]->ExistPolarInter = NO; + + if( (HBond[hc]->AccDonDist = + Dist(Dnr[dc]->Chain->Rsd[Dnr[dc]->D_Res]->Coord[Dnr[dc]->D_At], + Acc[ac]->Chain->Rsd[Acc[ac]->A_Res]->Coord[Acc[ac]->A_At]) ) <= + Cmd->DistCutOff ) { + + + if( Cmd->MainChainPolarInt && Dnr[dc]->Group == Peptide && + Acc[ac]->Group == Peptide && Dnr[dc]->H != ERR) { + HBOND_Energy(Acc[ac]->Chain->Rsd[Acc[ac]->AA2_Res]->Coord[Acc[ac]->AA2_At], + Acc[ac]->Chain->Rsd[Acc[ac]->AA_Res]->Coord[Acc[ac]->AA_At], + Acc[ac]->Chain->Rsd[Acc[ac]->A_Res]->Coord[Acc[ac]->A_At], + Dnr[dc]->Chain->Rsd[Dnr[dc]->D_Res]->Coord[Dnr[dc]->H], + Dnr[dc]->Chain->Rsd[Dnr[dc]->D_Res]->Coord[Dnr[dc]->D_At], + Cmd,HBond[hc]); + + if( HBond[hc]->Energy < -10.0 && + ( (Cmd->EnergyType == 'G' && fabs(HBond[hc]->Et) > Eps && + fabs(HBond[hc]->Ep) > Eps ) || Cmd->EnergyType != 'G' ) ) + HBond[hc]->ExistPolarInter = YES; + } + + if( Cmd->MainChainHBond && + (HBond[hc]->OHDist = + Dist(Dnr[dc]->Chain->Rsd[Dnr[dc]->D_Res]->Coord[Dnr[dc]->H], + Acc[ac]->Chain->Rsd[Acc[ac]->A_Res]->Coord[Acc[ac]->A_At])) <= 2.5 && + (HBond[hc]->AngNHO = + Ang(Dnr[dc]->Chain->Rsd[Dnr[dc]->D_Res]->Coord[Dnr[dc]->D_At], + Dnr[dc]->Chain->Rsd[Dnr[dc]->D_Res]->Coord[Dnr[dc]->H], + Acc[ac]->Chain->Rsd[Acc[ac]->A_Res]->Coord[Acc[ac]->A_At])) >= 90.0 && + HBond[hc]->AngNHO <= 180.0 && + (HBond[hc]->AngCOH = + Ang(Acc[ac]->Chain->Rsd[Acc[ac]->AA_Res]->Coord[Acc[ac]->AA_At], + Acc[ac]->Chain->Rsd[Acc[ac]->A_Res]->Coord[Acc[ac]->A_At], + Dnr[dc]->Chain->Rsd[Dnr[dc]->D_Res]->Coord[Dnr[dc]->H])) >= 90.0 && + + HBond[hc]->AngCOH <= 180.0 ) + HBond[hc]->ExistHydrBondBaker = YES; + + if( Cmd->MainChainHBond && + HBond[hc]->AccDonDist <= Dnr[dc]->HB_Radius+Acc[ac]->HB_Radius ) { + + HBond[hc]->AccAng = + Ang(Dnr[dc]->Chain->Rsd[Dnr[dc]->D_Res]->Coord[Dnr[dc]->D_At], + Acc[ac]->Chain->Rsd[Acc[ac]->A_Res]->Coord[Acc[ac]->A_At], + Acc[ac]->Chain->Rsd[Acc[ac]->AA_Res]->Coord[Acc[ac]->AA_At]); + + if( ( ( Acc[ac]->Hybrid == Nsp2 || Acc[ac]->Hybrid == Osp2 ) && + ( HBond[hc]->AccAng >= MINACCANG_SP2 && + HBond[hc]->AccAng <= MAXACCANG_SP2 ) ) || + ( ( Acc[ac]->Hybrid == Ssp3 || Acc[ac]->Hybrid == Osp3 ) && + ( HBond[hc]->AccAng >= MINACCANG_SP3 && + HBond[hc]->AccAng <= MAXACCANG_SP3 ) ) ) { + + HBond[hc]->DonAng = + Ang(Acc[ac]->Chain->Rsd[Acc[ac]->A_Res]->Coord[Acc[ac]->A_At], + Dnr[dc]->Chain->Rsd[Dnr[dc]->D_Res]->Coord[Dnr[dc]->D_At], + Dnr[dc]->Chain->Rsd[Dnr[dc]->DD_Res]->Coord[Dnr[dc]->DD_At]); + + if( ( ( Dnr[dc]->Hybrid == Nsp2 || Dnr[dc]->Hybrid == Osp2 ) && + ( HBond[hc]->DonAng >= MINDONANG_SP2 && + HBond[hc]->DonAng <= MAXDONANG_SP2 ) ) || + ( ( Dnr[dc]->Hybrid == Nsp3 || Dnr[dc]->Hybrid == Osp3 ) && + ( HBond[hc]->DonAng >= MINDONANG_SP3 && + HBond[hc]->DonAng <= MAXDONANG_SP3 ) ) ) { + + if( Dnr[dc]->Hybrid == Nsp2 || Dnr[dc]->Hybrid == Osp2 ) { + HBond[hc]->AccDonAng = + fabs(Torsion(Dnr[dc]->Chain->Rsd[Dnr[dc]->DDI_Res]->Coord[Dnr[dc]->DDI_At], + Dnr[dc]->Chain->Rsd[Dnr[dc]->D_Res]->Coord[Dnr[dc]->D_At], + Dnr[dc]->Chain->Rsd[Dnr[dc]->DD_Res]->Coord[Dnr[dc]->DD_At], + Acc[ac]->Chain->Rsd[Acc[ac]->A_Res]->Coord[Acc[ac]->A_At])); + + if( HBond[hc]->AccDonAng > 90.0 && HBond[hc]->AccDonAng < 270.0 ) + HBond[hc]->AccDonAng = fabs(180.0 - HBond[hc]->AccDonAng); + + } + + if( Acc[ac]->Hybrid == Nsp2 || Acc[ac]->Hybrid == Osp2 ) { + HBond[hc]->DonAccAng = + fabs(Torsion(Dnr[dc]->Chain->Rsd[Dnr[dc]->D_Res]->Coord[Dnr[dc]->D_At], + Acc[ac]->Chain->Rsd[Acc[ac]->A_Res]->Coord[Acc[ac]->A_At], + Acc[ac]->Chain->Rsd[Acc[ac]->AA_Res]->Coord[Acc[ac]->AA_At], + Acc[ac]->Chain->Rsd[Acc[ac]->AA2_Res]->Coord[Acc[ac]->AA2_At])); + + if(HBond[hc]->DonAccAng > 90.0 && HBond[hc]->DonAccAng < 270.0) + HBond[hc]->DonAccAng = fabs(180.0 - HBond[hc]->DonAccAng); + + } + + if( ( Dnr[dc]->Hybrid != Nsp2 && Dnr[dc]->Hybrid != Osp2 && + Acc[ac]->Hybrid != Nsp2 && Acc[ac]->Hybrid != Osp2 ) || + ( Acc[ac]->Hybrid != Nsp2 && Acc[ac]->Hybrid != Osp2 && + ( Dnr[dc]->Hybrid == Nsp2 || Dnr[dc]->Hybrid == Osp2 ) && + HBond[hc]->AccDonAng <= ACCDONANG ) || + ( Dnr[dc]->Hybrid != Nsp2 && Dnr[dc]->Hybrid != Osp2 && + ( Acc[ac]->Hybrid == Nsp2 || Acc[ac]->Hybrid == Osp2 ) && + HBond[hc]->DonAccAng <= DONACCANG ) || + ( ( Dnr[dc]->Hybrid == Nsp2 || Dnr[dc]->Hybrid == Osp2 ) && + ( Acc[ac]->Hybrid == Nsp2 || Acc[ac]->Hybrid == Osp2 ) && + HBond[hc]->AccDonAng <= ACCDONANG && + HBond[hc]->DonAccAng <= DONACCANG ) ) + HBond[hc]->ExistHydrBondRose = YES; + } + } + } + + } + + if( (HBond[hc]->ExistPolarInter && HBond[hc]->Energy < 0.0) + || HBond[hc]->ExistHydrBondRose || HBond[hc]->ExistHydrBondBaker ) { + HBond[hc]->Dnr = Dnr[dc]; + HBond[hc]->Acc = Acc[ac]; + BondedDonor[dc] = YES; + BondedAcceptor[ac] = YES; + if( (ccd = FindChain(Chain,NChain,Dnr[dc]->Chain->Id)) != ERR ) { + if( Chain[ccd]->Rsd[Dnr[dc]->D_Res]->Inv->NBondDnr < MAXRESDNR ) + Chain[ccd]->Rsd[Dnr[dc]->D_Res]->Inv-> + HBondDnr[Chain[ccd]->Rsd[Dnr[dc]->D_Res]->Inv->NBondDnr++] = hc; + else + fprintf(stderr,"Residue %s %s of chain %s%c is involved in %d hydrogen bonds (%d are allowed)\n", + Chain[ccd]->Rsd[Dnr[dc]->D_Res]->ResType, + Chain[ccd]->Rsd[Dnr[dc]->D_Res]->PDB_ResNumb, + Chain[ccd]->File,SpaceToDash(Chain[ccd]->Id), + Chain[ccd]->Rsd[Dnr[dc]->D_Res]->Inv->NBondDnr,MAXRESDNR-1); + } + if( (cca = FindChain(Chain,NChain,Acc[ac]->Chain->Id)) != ERR ) { + if( Chain[cca]->Rsd[Acc[ac]->A_Res]->Inv->NBondAcc < MAXRESACC ) + Chain[cca]->Rsd[Acc[ac]->A_Res]->Inv-> + HBondAcc[Chain[cca]->Rsd[Acc[ac]->A_Res]->Inv->NBondAcc++] = hc; + else + fprintf(stderr,"Residue %s %s of chain %s%c is involved in %d hydrogen bonds (%d are allowed)\n", + Chain[cca]->Rsd[Acc[ac]->A_Res]->ResType, + Chain[cca]->Rsd[Acc[ac]->A_Res]->PDB_ResNumb, + Chain[cca]->File,SpaceToDash(Chain[cca]->Id), + Chain[cca]->Rsd[Acc[ac]->A_Res]->Inv->NBondAcc,MAXRESACC-1); + } + if( ccd != cca && ccd != ERR ) { + Chain[ccd]->Rsd[Dnr[dc]->D_Res]->Inv->InterchainHBonds = YES; + Chain[cca]->Rsd[Acc[ac]->A_Res]->Inv->InterchainHBonds = YES; + if( HBond[hc]->ExistHydrBondRose ) { + Chain[0]->NHydrBondInterchain++; + Chain[0]->NHydrBondTotal++; + } + } + else + if( ccd == cca && ccd != ERR && HBond[hc]->ExistHydrBondRose ) { + Chain[ccd]->NHydrBond++; + Chain[0]->NHydrBondTotal++; + } + hc++; + } + else + free(HBond[hc]); + } + } + if( Cmd->Info ) + for( i=0; iEnergy < 0.0 ) { + sprintf(Text,"%3d ",i); + PrintHydrBond(Text,HBond[i]); + } + } + + for( i=0; i %3s %4s %4d %c ",Text, + HBond->Dnr->Chain->File, + HBond->Dnr->Chain->Rsd[HBond->Dnr->D_Res]->ResType, + HBond->Dnr->Chain->Rsd[HBond->Dnr->D_Res]->PDB_ResNumb, + HBond->Dnr->D_Res,HBond->Dnr->Chain->Id, + HBond->Acc->Chain->Rsd[HBond->Acc->A_Res]->ResType, + HBond->Acc->Chain->Rsd[HBond->Acc->A_Res]->PDB_ResNumb, + HBond->Acc->A_Res,HBond->Acc->Chain->Id); + + fprintf(stdout," %7.1f ",HBond->AccDonDist); + if( HBond->ExistPolarInter ) + fprintf(stdout,"%7.1f ",HBond->Energy); + else + fprintf(stdout,"XXXXXXX "); + + if( HBond->ExistHydrBondRose ) + fprintf(stdout,"YES "); + else + fprintf(stdout,"NO "); + + if( HBond->ExistHydrBondBaker ) + fprintf(stdout,"YES\n"); + else + fprintf(stdout,"NO\n"); + + + +} + +int FindPolInt(HBOND **HBond, RESIDUE *Res1, RESIDUE *Res2) +{ + + register int i, j, hb; + INVOLVED *p1, *p2; + + p1 = Res1->Inv; + p2 = Res2->Inv; + + if( p1->NBondDnr && p2->NBondAcc ) { + for( i=0; iNBondDnr; i++ ) { + hb = p1->HBondDnr[i]; + for( j=0; jNBondAcc; j++ ) + if( hb == p2->HBondAcc[j] && HBond[hb]->ExistPolarInter ) + return(hb); + } + } + + return(ERR); +} + +int FindBnd(HBOND **HBond, RESIDUE *Res1, RESIDUE *Res2) +{ + + register int i, j, hb; + INVOLVED *p1, *p2; + + p1 = Res1->Inv; + p2 = Res2->Inv; + + if( p1->NBondDnr && p2->NBondAcc ) { + for( i=0; iNBondDnr; i++ ) { + hb = p1->HBondDnr[i]; + for( j=0; jNBondAcc; j++ ) + if( hb == p2->HBondAcc[j] && HBond[hb]->ExistHydrBondRose ) + return(hb); + } + } + + return(ERR); +} + +int NoDoubleHBond(HBOND **HBond, int NHBond) +{ + + int i, j, NExcl=0; + + for( i=0; iDnr->D_Res == HBond[j]->Dnr->D_Res && + HBond[i]->Dnr->Chain->Id == HBond[j]->Dnr->Chain->Id && + HBond[i]->ExistPolarInter && HBond[j]->ExistPolarInter ) { + if( HBond[i]->Energy < 5.0*HBond[j]->Energy ) { + HBond[j]->ExistPolarInter = NO; + NExcl++; + } + else + if( HBond[j]->Energy < 5.0*HBond[i]->Energy ) { + HBond[i]->ExistPolarInter = NO; + NExcl++; + } + } + + return(NExcl); +} + diff --git a/initchn.c b/initchn.c new file mode 100644 index 0000000..3738a61 --- /dev/null +++ b/initchn.c @@ -0,0 +1,39 @@ +#include "stride.h" + + +void InitChain(CHAIN **Chain) +{ + + *Chain = (CHAIN *)ckalloc(sizeof(CHAIN)); + + (*Chain)->NRes = 0; + (*Chain)->NHetRes = 0; + (*Chain)->NonStandRes = 0; + (*Chain)->NHet = 0; + (*Chain)->NonStandAtom = 0; + (*Chain)->NHelix = 0; + (*Chain)->NSheet = -1; + (*Chain)->NTurn = 0; + (*Chain)->NAssignedTurn = 0; + (*Chain)->NBond = 0; + (*Chain)->NHydrBond = 0; + (*Chain)->NHydrBondTotal = 0; + (*Chain)->NHydrBondInterchain = 0; + (*Chain)->Method = XRay; + (*Chain)->Ter = 0; + (*Chain)->Resolution = 0.0; + + (*Chain)->File = (char *)ckalloc(BUFSZ*sizeof(char)); + (*Chain)->Rsd = (RESIDUE **)ckalloc(MAX_RES*sizeof(RESIDUE *)); + (*Chain)->HetRsd = (HETERORESIDUE **)ckalloc(MAX_HETRES*sizeof(HETERORESIDUE *)); + (*Chain)->Het = (HET **)ckalloc(MAX_HET*sizeof(HET *)); + (*Chain)->Helix = (HELIX **)ckalloc(MAX_HELIX*sizeof(HELIX *)); + (*Chain)->Sheet = (SHEET **)ckalloc(MAX_SHEET*sizeof(SHEET *)); + (*Chain)->Turn = (TURN **)ckalloc(MAX_TURN*sizeof(TURN *)); + (*Chain)->AssignedTurn = (TURN **)ckalloc(MAX_TURN*sizeof(TURN *)); + (*Chain)->SSbond = (SSBOND **)ckalloc(MAX_BOND*sizeof(SSBOND *)); + (*Chain)->Info = (char **)ckalloc(MAX_INFO*sizeof(char *)); + + (*Chain)->Valid = YES; +} + diff --git a/measure.c b/measure.c new file mode 100644 index 0000000..832adb8 --- /dev/null +++ b/measure.c @@ -0,0 +1,299 @@ +#include "stride.h" + +void Measure(CHAIN **Chain, int NChain, int El, COMMAND *Cmd, FILE *Out) +{ + + QUALITY QualDssp_H, QualDssp_E, Qual_H, Qual_E; + int i, Cn, Flag1, Flag2; + float Q2_, Q2_Dssp, O_, O_Dssp; + float Content, AlphaCont, BetaCont, PerCor, PerCorDssp; + int HelAlp, HelPI, Hel310, Sheet, Turn; + int YYN_H, NYY_H, YNN_H, NNY_H, YYN_E, NYY_E, YNN_E, NNY_E; + int Total_H, Better_H, Worse_H, Total_E, Better_E, Worse_E; + char Tmp[3][MAX_RES], *Asn, *PdbAsn, *DsspAsn; + CHAIN *c; + + + for( Cn=0; CnValid ) + continue; + + Asn = (char *)ckalloc(c->NRes*sizeof(char)); + PdbAsn = (char *)ckalloc(c->NRes*sizeof(char)); + DsspAsn = (char *)ckalloc(c->NRes*sizeof(char)); + + ExtractAsn(Chain,Cn,Asn); + ExtractPdbAsn(Chain,Cn,PdbAsn); + ExtractDsspAsn(Chain,Cn,DsspAsn); + + for( i=0; iNRes; i++ ) { + if( Asn[i] != 'H' && Asn[i] != 'E' && Asn[i] != 'B' ) + Asn[i] = 'C'; + if( PdbAsn[i] != 'H' && PdbAsn[i] != 'E' ) + PdbAsn[i] = 'C'; + if( DsspAsn[i] != 'H' && DsspAsn[i] != 'E' && DsspAsn[i] != 'B' ) + DsspAsn[i] = 'C'; + if( Asn[i] == 'B' ) + Asn[i] = 'E'; + if( DsspAsn[i] == 'B' ) + DsspAsn[i] = 'E'; + } + + CorrectAsnDouble(Asn,DsspAsn,PdbAsn,c->NRes,'E','C'); + + + if( El ) { + FullElement(Asn,PdbAsn,DsspAsn,c->NRes,'H',4,'z',&YYN_H,&NYY_H,&YNN_H,&NNY_H); + FullElement(Asn,PdbAsn,DsspAsn,c->NRes,'E',1,'y',&YYN_E,&NYY_E,&YNN_E,&NNY_E); + fprintf(Out,"DIFF_EL "); + } + else + fprintf(Out,"DIFF "); + + Content = SecStrContent(c,&HelAlp,&HelPI,&Hel310,&Sheet,&Turn); + AlphaCont = (float)HelAlp/(float)c->NRes; + BetaCont = (float)Sheet/(float)c->NRes; + + Presnell(PdbAsn,c->NRes,DsspAsn,c->NRes,'E',0.5,&Q2_Dssp,&O_Dssp); + Presnell(PdbAsn,c->NRes,Asn,c->NRes,'E',0.5,&Q2_,&O_); + + Difference(DsspAsn,PdbAsn,c->NRes,'H',&QualDssp_H); + Difference(DsspAsn,PdbAsn,c->NRes,'E',&QualDssp_E); + Difference(Asn,PdbAsn,c->NRes,'H',&Qual_H); + Difference(Asn,PdbAsn,c->NRes,'E',&Qual_E); + + PerCor = PercentCorrect(Asn,PdbAsn,c->NRes); + PerCorDssp = PercentCorrect(DsspAsn,PdbAsn,c->NRes); + + Total_H = CompareElements(Asn,PdbAsn,DsspAsn,c->NRes,'H',&Better_H,&Worse_H); + Total_E = CompareElements(Asn,PdbAsn,DsspAsn,c->NRes,'E',&Better_E,&Worse_E); + + if( (Flag1=AssessCorr(&Qual_H)) ) + fprintf(Out,"%6.4f ",Qual_H.Corr); + else fprintf(Out," None "); + fprintf(Out,"%6.4f ",Qual_H.Perc); + + if( (Flag2=AssessCorr(&QualDssp_H)) ) + fprintf(Out,"%6.4f ",QualDssp_H.Corr); + else fprintf(Out," None "); + fprintf(Out,"%6.4f ",QualDssp_H.Perc); + + if( Flag1 && Flag2 ) + fprintf(Out,"%7.4f ",Qual_H.Corr-QualDssp_H.Corr); + else fprintf(Out," None "); + fprintf(Out,"%7.4f | ",Qual_H.Perc-QualDssp_H.Perc); + + + if( (Flag1=AssessCorr(&Qual_E)) ) + fprintf(Out,"%6.4f ",Qual_E.Corr); + else fprintf(Out," None "); + fprintf(Out,"%6.4f ",Qual_E.Perc); + + if( (Flag2=AssessCorr(&QualDssp_E)) ) + fprintf(Out,"%6.4f ",QualDssp_E.Corr); + else fprintf(Out," None "); + fprintf(Out,"%6.4f ",QualDssp_E.Perc); + + if( Flag1 && Flag2 ) + fprintf(Out,"%7.4f ",Qual_E.Corr-QualDssp_E.Corr); + else fprintf(Out," None "); + fprintf(Out,"%7.4f | ",Qual_E.Perc-QualDssp_E.Perc); + + fprintf(Out,"%6.4f %6.4f | %6.4f %6.4f | ",Q2_,Q2_Dssp,O_,O_Dssp); + + fprintf(Out,"%4d %4d %4d %4d | %4d %4d %4d %4d |%4d %4d %4d %4d |%4d %4d %4d %4d | %s%c %4d %4.2f | %5.3f %5.3f %5.3f", + Qual_H.TP,Qual_H.TN,Qual_H.FP,Qual_H.FN, + QualDssp_H.TP,QualDssp_H.TN,QualDssp_H.FP,QualDssp_H.FN, + Qual_E.TP,Qual_E.TN,Qual_E.FP,Qual_E.FN, + QualDssp_E.TP,QualDssp_E.TN,QualDssp_E.FP,QualDssp_E.FN, + c->File,c->Id,c->NRes,c->Resolution,Content,AlphaCont,BetaCont); + + if( El ) { + fprintf(Out," FullH: YYN %2d NYY %2d YNN %2d NNY %2d ",YYN_H,NYY_H,YNN_H,NNY_H); + fprintf(Out," FullE: YYN %2d NYY %2d YNN %2d NNY %2d ",YYN_E,NYY_E,YNN_E,NNY_E); + } + + memset(Tmp[0],'C',c->NRes); + memset(Tmp[1],'C',c->NRes); + memset(Tmp[2],'C',c->NRes); + + for( i=0; iNRes; i++ ) { + if( Asn[i] == 'H' ) + Tmp[0][i] = Asn[i]; + if( PdbAsn[i] == 'H' ) + Tmp[1][i] = PdbAsn[i]; + if( DsspAsn[i] == 'H' ) + Tmp[2][i] = DsspAsn[i]; + } + ExcludeObvious(Tmp[0],Tmp[2],Tmp[1],c->NRes); + Difference(Tmp[0],Tmp[1],c->NRes,'H',&Qual_H); + fprintf(Out," | ResH: YYN %3d NNY %3d YNN %3d NYY %3d", + Qual_H.TP,Qual_H.TN,Qual_H.FP,Qual_H.FN); + + memset(Tmp[0],'C',c->NRes); + memset(Tmp[1],'C',c->NRes); + memset(Tmp[2],'C',c->NRes); + + for( i=0; iNRes; i++ ) { + if( Asn[i] == 'E' ) + Tmp[0][i] = Asn[i]; + if( PdbAsn[i] == 'E' ) + Tmp[1][i] = PdbAsn[i]; + if( DsspAsn[i] == 'E' ) + Tmp[2][i] = DsspAsn[i]; + } + ExcludeObvious(Tmp[0],Tmp[2],Tmp[1],c->NRes); + Difference(Tmp[0],Tmp[1],c->NRes,'E',&Qual_E); + fprintf(Out," | ResE: YYN %3d NNY %3d YNN %3d NYY %3d", + Qual_E.TP,Qual_E.TN,Qual_E.FP,Qual_E.FN); + + fprintf(Out," | ToH: %2d BtH: %2d WsH: %2d ",Total_H,Better_H,Worse_H); + fprintf(Out," | ToE: %2d BtE: %2d WsE: %2d ",Total_E,Better_E,Worse_E); + fprintf(Out,"PerCor %7.4f PerCorDssp %7.4f\n",PerCor,PerCorDssp); + + fprintf(Out,"\n"); + +/* int Bound[MAX_ASSIGN][2], NElem; */ +/* if( !El ) { + * NElem = Boundaries(Asn,c->NRes,'H',Bound); + * for( i=0; iFile,c->Id); + * + * NElem = Boundaries(Asn,c->NRes,'E',Bound); + * for( i=0; iFile,c->Id); + * + * NElem = Boundaries(PdbAsn,c->NRes,'H',Bound); + * for( i=0; iFile,c->Id); + * + * NElem = Boundaries(PdbAsn,c->NRes,'E',Bound); + * for( i=0; iFile,c->Id); + * + * NElem = Boundaries(DsspAsn,c->NRes,'H',Bound); + * for( i=0; iFile,c->Id); + * + * NElem = Boundaries(DsspAsn,c->NRes,'E',Bound); + * for( i=0; iFile,c->Id); + * } + */ + free(Asn); + free(PdbAsn); + free(DsspAsn); + } +} + + +int Presnell(char *Asn1, int L1, char *Asn2, int L2, char SecStr, float Threshold, + float *Q2, float *O) +{ + int Boundaries(char *Asn, int L, char SecondStr, int (*Bound)[2]); + int Bound1[MAX_ASSIGN][2], Bound2[MAX_ASSIGN][2], Length1[MAX_ASSIGN], + Length2[MAX_ASSIGN], NSeg1, NSeg2; + int Overlap, MaxOverlap, TP=0, FP=0, FN=0; + register int i, j; + + NSeg1 = Boundaries(Asn1,L1,SecStr,Bound1); + NSeg2 = Boundaries(Asn2,L2,SecStr,Bound2); + + + for(i=0; i MaxOverlap ) MaxOverlap = Overlap; + } + if( (float)MaxOverlap/(float)Length1[i] >= Threshold ) + TP++; + else + FN++; + } + + for(i=0; i MaxOverlap ) MaxOverlap = Overlap; + } + if( (float)MaxOverlap/(float)Length2[i] < Threshold ) + FP++; + } + + if( TP+FN != 0 ) { + *Q2 = (float)TP/((float)TP+(float)FN); + *O = (float)FP/((float)TP+(float)FN); + } + else { + *Q2 = -1.0; + *O = -1.0; + } + + return(1); +} + + +int Sov(char *Asn1, int L1, char *Asn2, int L2, char SecStr, float Threshold, float *Q2) +{ + int Bound1[MAX_ASSIGN][2], Bound2[MAX_ASSIGN][2], Length1[MAX_ASSIGN], + Length2[MAX_ASSIGN], NSeg1, NSeg2; + int Overlap, MaxOverlap, TP=0, FN=0; + register int i, j; + + NSeg1 = Boundaries(Asn1,L1,SecStr,Bound1); + NSeg2 = Boundaries(Asn2,L2,SecStr,Bound2); + + + for(i=0; i Bound2[j][1] || Bound1[i][1] < Bound2[j][0] ) /*No overlap */ + Overlap = 0; + else if ( Bound2[j][0] >= Bound1[i][0] && Bound2[j][1] <= Bound1[i][1] ) /* j inside i */ + Overlap = Length2[j]; + else if ( Bound1[i][0] <= Bound2[j][0] ) /* j shifted to the right with respect to i */ + Overlap = Minimum(Bound2[j][1]-Bound2[j][0],Bound1[i][1]-Bound2[j][0])+1; + else if( Bound1[i][0] >= Bound2[j][0] ) /* i shifted to the right with respect to j */ + Overlap = Minimum(Bound2[j][1]-Bound2[j][0],Bound2[j][1]-Bound1[i][0])+1; + else + Overlap = Length1[i]; /* i inside j */ + if( Overlap > MaxOverlap ) MaxOverlap = Overlap; + } + if( (float)MaxOverlap/(float)Length1[i] >= Threshold ) + TP++; + else + FN++; + } + if( TP+FN != 0 ) + *Q2 = (float)TP/((float)TP+(float)FN); + else + *Q2 = -1.0; +/* O = (float)TP/((float)TP+(float)FN);*/ + return(1); +} + + diff --git a/memory.c b/memory.c new file mode 100644 index 0000000..429dd89 --- /dev/null +++ b/memory.c @@ -0,0 +1,204 @@ +#include +#include +#include +#include +#include +#include + +void *ckalloc(size_t bytes) +{ + register void *ret; + void die(char *format, ... ); + + if( !(ret = malloc(bytes)) ) die("Out of memory\n"); + + return ret; +} + +float **FloatMatrix(int M, int N) +{ + int m; + float **Matrix; + + Matrix = (float **)ckalloc(M*sizeof(float *)); + + for( m=0; mExistPattern ) continue; + + MinDB1 = MinDB2 = MinDW1 = MinDW2 = 1000; + Min = ERR; + Lnk1D = Lnk1A = ERR; + + Alias(&I1D,&I1A,&I2D,&I2A,&I1DCn,&I1ACn,&I2DCn,&I2ACn,Pat[i]); + + for( j=0; jExistPattern ) continue; + + Alias(&J1D,&J1A,&J2D,&J2A,&J1DCn,&J1ACn,&J2DCn,&J2ACn,Pat[j]); + + if( Near(I1D,J1D,J1A,I1A,J2A,J2D,I2A,I2D,I1DCn,J1DCn,J1ACn,I1ACn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSide(J1A,J1D,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J2D,&Lnk1D,J2A,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( Near(I1D,J1A,J1D,I1A,J2D,J2A,I2A,I2D,I1DCn,J1ACn,J1DCn,I1ACn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSide(J1D,J1A,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J2A,&Lnk1D,J2D,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( Near(I1D,J2D,J2A,I1A,J1A,J1D,I2A,I2D,I1DCn,J2DCn,J2ACn,I1ACn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSide(J2A,J2D,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J1D,&Lnk1D,J1A,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( Near(I1D,J2A,J2D,I1A,J1D,J1A,I2A,I2D,I1DCn,J2ACn,J2DCn,I1ACn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSide(J2D,J2A,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J1A,&Lnk1D,J1D,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( Near(I1A,J1D,J1A,I1D,J2A,J2D,I2D,I2A,I1ACn,J1DCn,J1ACn,I1DCn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSide(J1A,J1D,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J2A,&Lnk1D,J2D,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( Near(I1A,J1A,J1D,I1D,J2D,J2A,I2D,I2A,I1ACn,J1ACn,J1DCn,I1DCn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSide(J1A,J1D,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J2D,&Lnk1D,J2A,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( Near(I1A,J2D,J2A,I1D,J1A,J1D,I2D,I2A,I1ACn,J2DCn,J2ACn,I1DCn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSide(J2D,J2A,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J1A,&Lnk1D,J1D,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( Near(I1A,J2A,J2D,I1D,J1D,J1A,I2D,I2A,I1ACn,J2ACn,J2DCn,I1DCn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSide(J2A,J2D,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J1D,&Lnk1D,J2D,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + } + + for( j=0; jExistPattern ) continue; + + Alias(&J1D,&J1A,&J2D,&J2A,&J1DCn,&J1ACn,&J2DCn,&J2ACn,Pat[j]); + + if( Near(I2D,J1D,J1A,I2A,J2A,J2D,I1A,I1D,I2DCn,J1DCn,J1ACn,I2ACn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J2A,J2D,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( Near(I2D,J1A,J1D,I2A,J2D,J2A,I1A,I1D,I2DCn,J1ACn,J1DCn,I2ACn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J2D,J2A,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( Near(I2D,J2D,J2A,I2A,J1A,J1D,I1A,I1D,I2DCn,J2DCn,J2ACn,I2ACn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J1A,J1D,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( Near(I2D,J2A,J2D,I2A,J1D,J1A,I1A,I1D,I2DCn,J2ACn,J2DCn,I2ACn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J1D,J1A,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( Near(I2A,J1D,J1A,I2D,J2A,J2D,I1D,I1A,I2ACn,J1DCn,J1ACn,I2DCn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J2D,J2A,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( Near(I2A,J1A,J1D,I2D,J2D,J2A,I1D,I1A,I2ACn,J1ACn,J1DCn,I2DCn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J2A,J2D,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( Near(I2A,J2D,J2A,I2D,J1A,J1D,I1D,I1A,I2ACn,J2DCn,J2ACn,I2DCn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J1D,J1A,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( Near(I2A,J2A,J2D,I2D,J1D,J1A,I1D,I1A,I2ACn,J2ACn,J2DCn,I2DCn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J1A,J1D,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + } + } +} + +void MergePatternsPar(PATTERN **Pat, int NPat) +{ + register int i, j; + int DB, DW, MinDB1, MinDB2, MinDW1, MinDW2, Min, Lnk1A, Lnk1D; + int I1A, I1D, I2A, I2D, J1A, J1D, J2A, J2D; + char I1ACn, I1DCn, I2ACn, I2DCn, J1ACn, J1DCn, J2ACn, J2DCn; + + for( i=0; iExistPattern ) continue; + + MinDB1 = MinDB2 = MinDW1 = MinDW2 = 1000; + Min = ERR; + Lnk1D = Lnk1A = ERR; + + Alias(&I1D,&I1A,&I2D,&I2A,&I1DCn,&I1ACn,&I2DCn,&I2ACn,Pat[i]); + + for( j=0; jExistPattern ) continue; + + Alias(&J1D,&J1A,&J2D,&J2A,&J1DCn,&J1ACn,&J2DCn,&J2ACn,Pat[j]); + + if( NearPar(I1D,J1D,J1A,I1A,J2A,J2D,I2A,I2D,I1DCn,J1DCn,J1ACn,I1ACn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSidePar(J1A,J1D,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J2D,&Lnk1D,J2A,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( NearPar(I1D,J1A,J1D,I1A,J2D,J2A,I2A,I2D,I1DCn,J1ACn,J1DCn,I1ACn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSidePar(J1D,J1A,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J2A,&Lnk1D,J2D,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( NearPar(I1D,J2D,J2A,I1A,J1A,J1D,I2A,I2D,I1DCn,J2DCn,J2ACn,I1ACn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSidePar(J2A,J2D,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J1D,&Lnk1D,J1A,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( NearPar(I1D,J2A,J2D,I1A,J1D,J1A,I2A,I2D,I1DCn,J2ACn,J2DCn,I1ACn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSidePar(J2D,J2A,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J1A,&Lnk1D,J1D,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( NearPar(I1A,J1D,J1A,I1D,J2A,J2D,I2D,I2A,I1ACn,J1DCn,J1ACn,I1DCn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSidePar(J1A,J1D,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J2A,&Lnk1D,J2D,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( NearPar(I1A,J1A,J1D,I1D,J2D,J2A,I2D,I2A,I1ACn,J1ACn,J1DCn,I1DCn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSidePar(J1A,J1D,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J2D,&Lnk1D,J2A,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( NearPar(I1A,J2D,J2A,I1D,J1A,J1D,I2D,I2A,I1ACn,J2DCn,J2ACn,I1DCn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSidePar(J2D,J2A,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J1A,&Lnk1D,J1D,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + if( NearPar(I1A,J2A,J2D,I1D,J1D,J1A,I2D,I2A,I1ACn,J2ACn,J2DCn,I1DCn,&DB,&DW) && + ((DB < MinDB1 && DW <= MinDW1) || (DB <= MinDB1 && DW < MinDW1) ) && + RightSidePar(J2A,J2D,I1A,I1D,I2A,I2D) ) + JoinNeighbours(&Lnk1A,J1D,&Lnk1D,J2D,&Pat[i]->Nei1,Pat[j],&MinDB1,DB,&MinDW1,DW,&Min,j); + + } + + for( j=0; jExistPattern ) continue; + + Alias(&J1D,&J1A,&J2D,&J2A,&J1DCn,&J1ACn,&J2DCn,&J2ACn,Pat[j]); + + if( NearPar(I2D,J1D,J1A,I2A,J2A,J2D,I1A,I1D,I2DCn,J1DCn,J1ACn,I2ACn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J2A,J2D,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( NearPar(I2D,J1A,J1D,I2A,J2D,J2A,I1A,I1D,I2DCn,J1ACn,J1DCn,I2ACn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J2D,J2A,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( NearPar(I2D,J2D,J2A,I2A,J1A,J1D,I1A,I1D,I2DCn,J2DCn,J2ACn,I2ACn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J1A,J1D,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( NearPar(I2D,J2A,J2D,I2A,J1D,J1A,I1A,I1D,I2DCn,J2ACn,J2DCn,I2ACn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J1D,J1A,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( NearPar(I2A,J1D,J1A,I2D,J2A,J2D,I1D,I1A,I2ACn,J1DCn,J1ACn,I2DCn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J2D,J2A,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( NearPar(I2A,J1A,J1D,I2D,J2D,J2A,I1D,I1A,I2ACn,J1ACn,J1DCn,I2DCn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J2A,J2D,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( NearPar(I2A,J2D,J2A,I2D,J1A,J1D,I1D,I1A,I2ACn,J2DCn,J2ACn,I2DCn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J1D,J1A,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + + if( NearPar(I2A,J2A,J2D,I2D,J1D,J1A,I1D,I1A,I2ACn,J2ACn,J2DCn,I2DCn,&DB,&DW) && + (( DB < MinDB2 && DW <= MinDW2) || (DB <= MinDB2 && DW < MinDW2) ) && + RightSide2(Lnk1A,Lnk1D,J1A,J1D,I1A,I1D,I2A,I2D) ) + JoinNeighb(&Pat[i]->Nei2,Pat[j],&MinDB2,DB,&MinDW2,DW); + } + } +} + +int RightSide2(int L_A1, int L_D1, int LnkD, int LnkA, int I1A, int I1D, int I2A, int I2D) +{ + + if( ( I2A < I1D && LnkA <= I1D && LnkA <= I2A ) || + ( I2A > I1D && LnkA >= I1D && LnkA >= I2A ) || + ( I2D < I1A && LnkD <= I1A && LnkA <= I2D ) || + ( I2D > I1A && LnkD >= I1A && LnkD >= I2D ) ) + return(SUCCESS); + else + if( I2A == I1D && I2D == I1A ) { + if( L_A1 != ERR && + ( ( LnkD <= I2D && L_A1 <= I2D && LnkA >= I2A && L_D1 >= I2A ) || + ( LnkD >= I2D && L_A1 >= I2D && LnkA <= I2A && L_D1 <= I2A ) ) ) + return(FAILURE); + else + return(SUCCESS); + } + + return(FAILURE); +} + +int RightSide(int LnkA, int LnkD, int I1A, int I1D, int I2A, int I2D ) +{ + + if( ( I1A == I2D && I1D == I2A ) || + ( I1A < I2D && LnkA <= I2D && LnkA <= I1A ) || + ( I1A > I2D && LnkA >= I2D && LnkA >= I1A ) || + ( I1D < I2A && LnkD <= I2A && LnkD <= I1D ) || + ( I1D > I2A && LnkD >= I2A && LnkD >= I1D ) ) + return(SUCCESS); + + return(FAILURE); +} + +int RightSidePar(int LnkA, int LnkD, int I1A, int I1D, int I2A, int I2D ) +{ + + if( ( I1A == I2D && I1D == I2A ) || + ( I1A < I2D && LnkA < I2D && LnkA <= I1A && I1D <= I2A && LnkD <= I2A && LnkD <= I1D ) || + ( I1A > I2D && LnkA > I2D && LnkA >= I1A && I1D >= I2A && LnkD >= I2A && LnkD >= I1D ) || + ( I1D < I2A && LnkD < I2A && LnkD <= I1D && I1A <= I2D && LnkA <= I2D && LnkA <= I1A ) || + ( I1D > I2A && LnkD > I2A && LnkD >= I1D && I1A >= I2D && LnkA >= I2D && LnkA >= I1A) ) + return(SUCCESS); + + return(FAILURE); +} + +void JoinNeighbours(int *Lnk1A, int Res1, int *Lnk1D, int Res2, PATTERN **Nei, + PATTERN *Pat, int *MinDB1, int DB, int *MinDW1, int DW, int *Min, int j) +{ + *Lnk1A = Res1; + *Lnk1D = Res2; + (*Nei) = Pat; + *MinDB1 = DB; + *MinDW1 = DW; + *Min = j; +} + +void JoinNeighb(PATTERN **Nei, PATTERN *Pat, int *MinDB2, int DB, int *MinDW2, int DW) +{ + (*Nei) = Pat; + *MinDB2 = DB; + *MinDW2 = DW; +} + +int NearPar(int Res1, int Res2, int Res3, int Res4, int Res5, int Res6, int Res7, int Res8, + char Cn1, char Cn2, char Cn3, char Cn4, int *DistBest, int *DistWorst) +{ + +/* + Res5 Res2 Res1 + Res6 Res3 Res4 +*/ + + int a, b, c1, d1, c, d, Nei1, Nei2; + + if( Cn1 != Cn2 || Cn3 != Cn4 ) return(FAILURE); + + if( Res1 >= Res2 && Res2 >= Res5 && Res7 >= Res1 && + Res4 >= Res3 && Res4 >= Res6 && Res8 >= Res4 ) { + + if( Res5 == Res2 ) + Nei1 = Res2; + else + Nei1 = Res2-1; + + if( Res1 == Res7 ) + Nei2 = Res1; + else + Nei2 = Res1+1; + + a = Nei2-Nei1; + c1 = Nei2-Res5; + + if( Res3 == Res6 ) + Nei1 = Res3; + else + Nei1 = Res3-1; + + if( Res4 == Res8 ) + Nei2 = Res4; + else + Nei2 = Res4+1; + + b = Nei2-Nei1; + d1 = Nei2-Res6; + + } + else + if( Res1 <= Res2 && Res2 <= Res5 && Res7 <= Res1 && + Res4 <= Res3 && Res4 <= Res6 && Res8 <= Res4 ) { + + if( Res5 == Res2 ) + Nei1 = Res2; + else + Nei1 = Res2+1; + + if( Res1 == Res7 ) + Nei2 = Res1; + else + Nei2 = Res1-1; + + a = Nei1-Nei2; + c1 = Res1-Res7; + + if( Res3 == Res6 ) + Nei1 = Res3; + else + Nei1 = Res3+1; + + if( Res4 == Res8 ) + Nei2 = Res4; + else + Nei2 = Res4-1; + + b = Nei1-Nei2; + d1 = Nei1-Res8; + + + } + else + return(FAILURE); + + c = Maximum(c1,a); + d = Maximum(d1,b); + + if( a >= 0 && b >= 0 && c >= 0 && d >= 0 && + ( (a <= 2 && b <= 5) || (a <= 5 && b <= 2) ) ) { + *DistBest = Minimum(a,b); + *DistWorst = Maximum(c,d); + if( *DistBest <= *DistWorst ) + return(SUCCESS); + else + return(FAILURE); + } + + return(FAILURE); +} + +int Near(int Res1, int Res2, int Res3, int Res4, int Res5, int Res6, int Res7, int Res8, + char Cn1, char Cn2, char Cn3, char Cn4, int *DistBest, int *DistWorst) +{ + +/* + Res5 Res2 Res1 + Res6 Res3 Res4 +*/ + + int a, b, c1, d1, c, d, Nei1, Nei2; + + + if( Cn1 != Cn2 || Cn3 != Cn4 ) return(FAILURE); + + + if( Res1 >= Res2 && Res2 >= Res5 && Res7 >= Res1 && + Res4 <= Res3 && Res4 <= Res6 && Res8 <= Res4 ) { + + if( Res5 == Res2 ) + Nei1 = Res2; + else + Nei1 = Res2-1; + + if( Res1 == Res7 ) + Nei2 = Res1; + else + Nei2 = Res1+1; + + a = Nei2-Nei1; + c1 = Nei2-Res5; + + if( Res3 == Res6 ) + Nei1 = Res3; + else + Nei1 = Res3+1; + + if( Res4 == Res8 ) + Nei2 = Res4; + else + Nei2 = Res4-1; + + b = Nei1-Nei2; + d1 = Res6-Nei2; + } + else + return(FAILURE); + + c = Maximum(c1,a); + d = Maximum(d1,b); + + if( a >= 0 && b >= 0 && c >= 0 && d >= 0 && + ( (a <= 2 && b <= 5) || (a <= 5 && b <= 2) ) ) { + *DistBest = Minimum(a,b); + *DistWorst = Maximum(c,d); + if( *DistBest <= *DistWorst ) + return(SUCCESS); + else + return(FAILURE); + } + + return(FAILURE); +} + + diff --git a/molscr.c b/molscr.c new file mode 100644 index 0000000..3b60591 --- /dev/null +++ b/molscr.c @@ -0,0 +1,72 @@ +#include "stride.h" + +int MolScript(CHAIN **Chain, int NChain, COMMAND *Cmd) +{ + + int HelixBound[MAX_ASSIGN][2], SheetBound[MAX_ASSIGN][2], CoilBound[MAX_ASSIGN][2]; + int NHelix, NSheet, NCoil, i, Cn; + char *Asn; + FILE *fi; + + if( !(fi = fopen(Cmd->MolScriptFile,"w")) ) + return(escape(FAILURE,"\nCan not open molscript file %s\n\n",Cmd->MolScriptFile)); + + fprintf(fi,"plot\n"); + fprintf(fi,"read mol \"%s\";\n",Chain[0]->File); + fprintf(fi,"transform atom * by centre position in amino-acids\n"); + fprintf(fi,"by rotation z 0.0 \n"); + fprintf(fi,"by rotation y -260.0 \n"); + fprintf(fi,"by rotation x -40.0;\n"); + + for( Cn=0; CnValid ) + continue; + + Asn = (char *)ckalloc(Chain[Cn]->NRes*sizeof(char)); + + ExtractAsn(Chain,Cn,Asn); + for( i=0; iNRes; i++ ) + if( Asn[i] != 'H' && Asn[i] != 'E' ) + Asn[i] = 'C'; + + NHelix = Boundaries(Asn,Chain[Cn]->NRes,'H',HelixBound); + NSheet = Boundaries(Asn,Chain[Cn]->NRes,'E',SheetBound); + NCoil = Boundaries(Asn,Chain[Cn]->NRes,'C',CoilBound); + + free(Asn); + + for( i=0; iNRes-1 ) + SheetBound[i][1]++; + for( i=0; iNRes-1 ) + HelixBound[i][1]++; + for( i=0; iNRes-1 ) + CoilBound[i][1]++; + + for( i=0; iId,Chain[Cn]->Rsd[HelixBound[i][0]]->PDB_ResNumb, + Chain[Cn]->Id,Chain[Cn]->Rsd[HelixBound[i][1]]->PDB_ResNumb); + + for( i=0; iId,Chain[Cn]->Rsd[SheetBound[i][0]]->PDB_ResNumb, + Chain[Cn]->Id,Chain[Cn]->Rsd[SheetBound[i][1]]->PDB_ResNumb); + + for( i=0; iId,Chain[Cn]->Rsd[CoilBound[i][0]]->PDB_ResNumb, + Chain[Cn]->Id,Chain[Cn]->Rsd[CoilBound[i][1]]->PDB_ResNumb); + } + + fprintf(fi,"end_plot\n"); + fclose(fi); + + return(SUCCESS); +} + + + diff --git a/nsc.c b/nsc.c new file mode 100644 index 0000000..92b282c --- /dev/null +++ b/nsc.c @@ -0,0 +1,879 @@ +/* + * + * program NSC + * version 1.0 (April 1994) + * + * Author: Frank Eisenhaber + * + * For user notes see file nsc.h !! + * + * Copyright Notice: + * All rights reserved, whether the whole or part of the program is + * concerned. The software may not be used without specific, prior + * written permission of the author. + * + * An academic licence agreement for the package ASC/GM or its parts + * is granted if you make the following commitments: + * 1) In using this software, the user will respect the interests of + * the author. + * 2) The use of the software in commercial activities is not allowed + * without a prior written commercial licence agreement. The program + * will not be used in classified research. + * 3) Other interested research groups will be redirected + * to the author. The user will not redistribute the code outside + * his immediate research group. + * 4) The copyright messages will not be modified or suppressed. + * 5) The reference given below will be cited in any publication + * of scientific results based in part or completely on use of the + * program. + * 6) Bugs will be reported to the author. + * + * Permission to use, copy, and modify this software and + * its documentation is hereby granted without fee for + * academic use, provided + * that the above copyright notices and this permission notice appear in + * all copies of the software and related documentation. + * + * THE SOFTWARE IS PROVIDED "AS-IS" AND WITHOUT WARRANTY OF + * ANY KIND, + * EXPRESS, IMPLIED OR OTHERWISE, INCLUDING WITHOUT LIMITATION, ANY + * WARRANTY OF MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE. + * + * IN NO EVENT SHALL THE AUTHOR BE LIABLE FOR + * ANY SPECIAL, INCIDENTAL, INDIRECT OR CONSEQUENTIAL DAMAGES OF ANY KIND, + * OR ANY DAMAGES WHATSOEVER RESULTING FROM LOSS OF USE, DATA OR PROFITS, + * WHETHER OR NOT ADVISED OF THE POSSIBILITY OF DAMAGE, AND ON ANY THEORY OF + * LIABILITY, ARISING OUT OF OR IN CONNECTION WITH THE USE OR PERFORMANCE + * OF THIS SOFTWARE. + * + * + * contact address : European Molecular Biology Laboratory + * Biocomputing Unit + * Meyerhofstr. 1 + * Postfach 10.2209 + * D-69012 Heidelberg + * Federal Republic of Germany + * + * + * + * E-mail : IN%"EISENHABER@EMBL-Heidelberg.DE" + * Please send your contact address to get information on updates and + * new features. Questions will be answered as soon as possible. + * + * + * references : + * 1.F.Eisenhaber, P.Lijnzaad, P.Argos, M.Scharf + * "The Double Cubic Lattice Method: Efficient Approaches to + * Numerical Integration of Surface Area and Volume and to Dot + * Surface Contouring of Molecular Assemblies" + * Journal of Computational Chemistry (1994) submitted + * 2.F.Eisenhaber, P.Argos + * "Improved Strategy in Analytic Surface Calculation for Molecular + * Systems: Handling of Singularities and Computational Efficiency" + * Journal of Computational Chemistry (1993) v.14, N11, pp-1272-1280 + * + */ + +#include "stride.h" + +#define TEST_NSC 0 + +#define TEST_ARC 0 +#define TEST_DOD 0 +#define TEST_CUBE 0 + +#define UNSP_ICO_DOD 9 +#define UNSP_ICO_ARC 10 + +#define PI 3.14159265358979323846 +#define HALFPI 1.57079632679489661923 + +typedef double * point_double; +typedef int * point_int; +point_double xpunsp=NULL; +double del_cube; +point_int ico_wk=NULL, ico_pt=NULL; +int n_dot, ico_cube, last_n_dot=0, last_densit=0, last_unsp=0; +int last_cubus=0; + +#define FOURPI (4.*PI) +#define TORAD(A) ((A)*0.017453293) +#define DP_TOL 0.001 +#define MAXIMUM(A, B) (((A) > (B) ? (A) : (B))) +#define MINIMUM(A, B) (((A) < (B) ? (A) : (B))) + +#define UPDATE_FL __file__=__FILE__,__line__=__LINE__ +char * __file__; /* declared versions of macros */ +int __line__; /* __FILE__ and __LINE__ */ + +#define ERROR UPDATE_FL,error +void error(const char *fmt, ...) { + va_list args; + fprintf(stderr, + "\n---> ERROR when executing line %i in file %s !\n", + __line__,__file__); + va_start(args,fmt); + vfprintf(stderr, fmt, args); + va_end(args); + fprintf(stderr, "\n---> Execution stopped !\n\n"); + } + +#define WARNING UPDATE_FL,warning +void warning(const char *fmt, ...) { + va_list args; + fprintf(stderr, + "\n---> WARNING : line %i in file %s\n", + __line__,__file__); + va_start(args,fmt); + vfprintf(stderr, fmt, args); + va_end(args); + fprintf(stderr, " ...!\n\n"); + fflush(stderr); + fflush(stdout); + } + +#define ASIN safe_asin +double safe_asin(double f) { + if ( (fabs(f) < 1.00) ) return( asin(f) ); + if ( (fabs(f) - 1.00) < DP_TOL ) return(HALFPI); + else ERROR("ASIN : invalid argument %f", f); + return(0.0); + } + +#define CALLOC(n, size) mycalloc(__FILE__,__LINE__, n, size) +void * mycalloc(const char * filename, const int linenr, + size_t nelem, size_t elsize) { + int * ip; + ip = (int *) calloc(nelem, elsize); + if(ip) return(ip); + else ERROR("CALLOC : failed in file %s at line %d", filename, linenr); + return(void *)ip; + } + +#define REALLOC(ptr, size) myrealloc(__FILE__,__LINE__, ptr, size) +void * myrealloc(const char * filename, const int linenr, + void * ptr, size_t size) { + int * ip; + ip = (int *) realloc(ptr, size); + if(ip) return(ip); + else ERROR("REALLOC : failed in file %s at line %d", filename, linenr); + return(void*)ip; + } + + +/* routines for dot distributions on the surface of the unit sphere */ +double rg, rh; + +void icosaeder_vertices(double *xus) { + rh = sqrt(1.-2.*cos(TORAD(72.)))/(1.-cos(TORAD(72.))); + rg = cos(TORAD(72.))/(1.-cos(TORAD(72.))); +/* icosaeder vertices */ + xus[ 0] = 0.; xus[ 1] = 0.; xus[ 2] = 1.; + xus[ 3] = rh*cos(TORAD(72.)); xus[ 4] = rh*sin(TORAD(72.)); xus[ 5] = rg; + xus[ 6] = rh*cos(TORAD(144.)); xus[ 7] = rh*sin(TORAD(144.)); xus[ 8] = rg; + xus[ 9] = rh*cos(TORAD(216.)); xus[10] = rh*sin(TORAD(216.)); xus[11] = rg; + xus[12] = rh*cos(TORAD(288.)); xus[13] = rh*sin(TORAD(288.)); xus[14] = rg; + xus[15] = rh; xus[16] = 0; xus[17] = rg; + xus[18] = rh*cos(TORAD(36.)); xus[19] = rh*sin(TORAD(36.)); xus[20] = -rg; + xus[21] = rh*cos(TORAD(108.)); xus[22] = rh*sin(TORAD(108.)); xus[23] = -rg; + xus[24] = -rh; xus[25] = 0; xus[26] = -rg; + xus[27] = rh*cos(TORAD(252.)); xus[28] = rh*sin(TORAD(252.)); xus[29] = -rg; + xus[30] = rh*cos(TORAD(324.)); xus[31] = rh*sin(TORAD(324.)); xus[32] = -rg; + xus[33] = 0.; xus[34] = 0.; xus[35] = -1.; + } + + +void divarc(double x1, double y1, double z1, + double x2, double y2, double z2, + int div1, int div2, double *xr, double *yr, double *zr) { + + double xd, yd, zd, dd, d1, d2, s, x, y, z; + double phi, sphi, cphi; + + xd = y1*z2-y2*z1; + yd = z1*x2-z2*x1; + zd = x1*y2-x2*y1; + dd = sqrt(xd*xd+yd*yd+zd*zd); + if (dd < DP_TOL) ERROR("divarc: rotation axis of length %f", dd); + + d1 = x1*x1+y1*y1+z1*z1; + if (d1 < 0.5) ERROR("divarc: vector 1 of sq.length %f", d1); + d2 = x2*x2+y2*y2+z2*z2; + if (d2 < 0.5) ERROR("divarc: vector 2 of sq.length %f", d2); + + phi = ASIN(dd/sqrt(d1*d2)); + phi = phi*((double)div1)/((double)div2); + sphi = sin(phi); cphi = cos(phi); + s = (x1*xd+y1*yd+z1*zd)/dd; + + x = xd*s*(1.-cphi)/dd + x1 * cphi + (yd*z1-y1*zd)*sphi/dd; + y = yd*s*(1.-cphi)/dd + y1 * cphi + (zd*x1-z1*xd)*sphi/dd; + z = zd*s*(1.-cphi)/dd + z1 * cphi + (xd*y1-x1*yd)*sphi/dd; + dd = sqrt(x*x+y*y+z*z); + *xr = x/dd; *yr = y/dd; *zr = z/dd; + } + +int ico_dot_arc(int densit) { /* densit...required dots per unit sphere */ +/* dot distribution on a unit sphere based on an icosaeder * + * great circle average refining of icosahedral face */ + + int i, j, k, tl, tl2, tn, tess; + double a, d, x, y, z, x2, y2, z2, x3, y3, z3; + double xij, yij, zij, xji, yji, zji, xik, yik, zik, xki, yki, zki, + xjk, yjk, zjk, xkj, ykj, zkj; + point_double xus=NULL; + +/* calculate tessalation level */ + a = sqrt((((double) densit)-2.)/10.); + tess = (int) ceil(a); + n_dot = 10*tess*tess+2; + if (n_dot < densit) { + ERROR("ico_dot_arc: error in formula for tessalation level (%d->%d, %d)", + tess, n_dot, densit); + } + + xus = (double *) CALLOC(3*n_dot, sizeof(double)); + xpunsp = xus; + icosaeder_vertices(xus); + + if (tess > 1) { + tn = 12; + a = rh*rh*2.*(1.-cos(TORAD(72.))); +/* calculate tessalation of icosaeder edges */ + for (i=0; i<11; i++) { + for (j=i+1; j<12; j++) { + x = xus[3*i]-xus[3*j]; + y = xus[1+3*i]-xus[1+3*j]; z = xus[2+3*i]-xus[2+3*j]; + d = x*x+y*y+z*z; + if (fabs(a-d) > DP_TOL) continue; + for (tl=1; tl= n_dot) { ERROR("ico_dot: tn exceeds dimension of xus"); } + divarc(xus[3*i], xus[1+3*i], xus[2+3*i], + xus[3*j], xus[1+3*j], xus[2+3*j], + tl, tess, &xus[3*tn], &xus[1+3*tn], &xus[2+3*tn]); + tn++; + } + } + } +/* calculate tessalation of icosaeder faces */ + for (i=0; i<10; i++) { + for (j=i+1; j<11; j++) { + x = xus[3*i]-xus[3*j]; + y = xus[1+3*i]-xus[1+3*j]; z = xus[2+3*i]-xus[2+3*j]; + d = x*x+y*y+z*z; + if (fabs(a-d) > DP_TOL) continue; + + for (k=j+1; k<12; k++) { + x = xus[3*i]-xus[3*k]; + y = xus[1+3*i]-xus[1+3*k]; z = xus[2+3*i]-xus[2+3*k]; + d = x*x+y*y+z*z; + if (fabs(a-d) > DP_TOL) continue; + x = xus[3*j]-xus[3*k]; + y = xus[1+3*j]-xus[1+3*k]; z = xus[2+3*j]-xus[2+3*k]; + d = x*x+y*y+z*z; + if (fabs(a-d) > DP_TOL) continue; + for (tl=1; tl= n_dot) ERROR("ico_dot: tn exceeds dimension of xus"); + divarc(xki, yki, zki, xji, yji, zji, tl2, tess-tl, + &x, &y, &z); + divarc(xkj, ykj, zkj, xij, yij, zij, tl, tess-tl2, + &x2, &y2, &z2); + divarc(xjk, yjk, zjk, xik, yik, zik, tl, tl+tl2, + &x3, &y3, &z3); + x = x+x2+x3; y = y+y2+y3; z = z+z2+z3; + d = sqrt(x*x+y*y+z*z); + xus[3*tn] = x/d; + xus[1+3*tn] = y/d; + xus[2+3*tn] = z/d; + tn++; + } /* cycle tl2 */ + } /* cycle tl */ + } /* cycle k */ + } /* cycle j */ + } /* cycle i */ + if (n_dot != tn) { + ERROR("ico_dot: n_dot(%d) and tn(%d) differ", n_dot, tn); + } + } /* end of if (tess > 1) */ + return n_dot; + } /* end of routine ico_dot_arc */ + +int ico_dot_dod(int densit) { /* densit...required dots per unit sphere */ +/* dot distribution on a unit sphere based on an icosaeder * + * great circle average refining of icosahedral face */ + + int i, j, k, tl, tl2, tn, tess, j1, j2; + double a, d, x, y, z, x2, y2, z2, x3, y3, z3, ai_d, adod; + double xij, yij, zij, xji, yji, zji, xik, yik, zik, xki, yki, zki, + xjk, yjk, zjk, xkj, ykj, zkj; + point_double xus=NULL; +/* calculate tesselation level */ + a = sqrt((((double) densit)-2.)/30.); + tess = MAXIMUM((int) ceil(a), 1); + n_dot = 30*tess*tess+2; + if (n_dot < densit) { + ERROR("ico_dot_dod: error in formula for tessalation level (%d->%d, %d)", + tess, n_dot, densit); + } + + xus = (double *) CALLOC(3*n_dot, sizeof(double)); + xpunsp = xus; + icosaeder_vertices(xus); + + tn=12; +/* square of the edge of an icosaeder */ + a = rh*rh*2.*(1.-cos(TORAD(72.))); +/* dodecaeder vertices */ + for (i=0; i<10; i++) { + for (j=i+1; j<11; j++) { + x = xus[3*i]-xus[3*j]; + y = xus[1+3*i]-xus[1+3*j]; z = xus[2+3*i]-xus[2+3*j]; + d = x*x+y*y+z*z; + if (fabs(a-d) > DP_TOL) continue; + for (k=j+1; k<12; k++) { + x = xus[3*i]-xus[3*k]; + y = xus[1+3*i]-xus[1+3*k]; z = xus[2+3*i]-xus[2+3*k]; + d = x*x+y*y+z*z; + if (fabs(a-d) > DP_TOL) continue; + x = xus[3*j]-xus[3*k]; + y = xus[1+3*j]-xus[1+3*k]; z = xus[2+3*j]-xus[2+3*k]; + d = x*x+y*y+z*z; + if (fabs(a-d) > DP_TOL) continue; + x = xus[ 3*i]+xus[ 3*j]+xus[ 3*k]; + y = xus[1+3*i]+xus[1+3*j]+xus[1+3*k]; + z = xus[2+3*i]+xus[2+3*j]+xus[2+3*k]; + d = sqrt(x*x+y*y+z*z); + xus[3*tn]=x/d; xus[1+3*tn]=y/d; xus[2+3*tn]=z/d; + tn++; + } + } + } + + if (tess > 1) { + tn = 32; +/* square of the edge of an dodecaeder */ + adod = 4.*(cos(TORAD(108.))-cos(TORAD(120.)))/(1.-cos(TORAD(120.))); +/* square of the distance of two adjacent vertices of ico- and dodecaeder */ + ai_d = 2.*(1.-sqrt(1.-a/3.)); + +/* calculate tessalation of mixed edges */ + for (i=0; i<31; i++) { + j1 = 12; j2 = 32; a = ai_d; + if (i>=12) { j1=i+1; a = adod; } + for (j=j1; j DP_TOL) continue; + for (tl=1; tl= n_dot) { + ERROR("ico_dot: tn exceeds dimension of xus"); + } + divarc(xus[3*i], xus[1+3*i], xus[2+3*i], + xus[3*j], xus[1+3*j], xus[2+3*j], + tl, tess, &xus[3*tn], &xus[1+3*tn], &xus[2+3*tn]); + tn++; + } + } + } +/* calculate tessalation of pentakisdodecahedron faces */ + for (i=0; i<12; i++) { + for (j=12; j<31; j++) { + x = xus[3*i]-xus[3*j]; + y = xus[1+3*i]-xus[1+3*j]; z = xus[2+3*i]-xus[2+3*j]; + d = x*x+y*y+z*z; + if (fabs(ai_d-d) > DP_TOL) continue; + + for (k=j+1; k<32; k++) { + x = xus[3*i]-xus[3*k]; + y = xus[1+3*i]-xus[1+3*k]; z = xus[2+3*i]-xus[2+3*k]; + d = x*x+y*y+z*z; + if (fabs(ai_d-d) > DP_TOL) continue; + x = xus[3*j]-xus[3*k]; + y = xus[1+3*j]-xus[1+3*k]; z = xus[2+3*j]-xus[2+3*k]; + d = x*x+y*y+z*z; + if (fabs(adod-d) > DP_TOL) continue; + for (tl=1; tl= n_dot) { + ERROR("ico_dot: tn exceeds dimension of xus"); + } + divarc(xki, yki, zki, xji, yji, zji, tl2, tess-tl, + &x, &y, &z); + divarc(xkj, ykj, zkj, xij, yij, zij, tl, tess-tl2, + &x2, &y2, &z2); + divarc(xjk, yjk, zjk, xik, yik, zik, tl, tl+tl2, + &x3, &y3, &z3); + x = x+x2+x3; y = y+y2+y3; z = z+z2+z3; + d = sqrt(x*x+y*y+z*z); + xus[3*tn] = x/d; + xus[1+3*tn] = y/d; + xus[2+3*tn] = z/d; + tn++; + } /* cycle tl2 */ + } /* cycle tl */ + } /* cycle k */ + } /* cycle j */ + } /* cycle i */ + if (n_dot != tn) { + ERROR("ico_dot: n_dot(%d) and tn(%d) differ", n_dot, tn); + } + } /* end of if (tess > 1) */ + return n_dot; + } /* end of routine ico_dot_dod */ + +int unsp_type(int densit) { + int i1, i2; + i1 = 1; + while (10*i1*i1+2 < densit) i1++; + i2 = 1; + while (30*i2*i2+2 < densit) i2++; + if (10*i1*i1-2 < 30*i2*i2-2) return UNSP_ICO_ARC; + else return UNSP_ICO_DOD; + } + +int make_unsp(int densit, int mode, int * num_dot, int cubus) { + int ndot, ico_cube_cb, i, j, k, l, ijk, tn, tl, tl2; + point_double xus; + point_int work; + double x, y, z; + + if (xpunsp) free(xpunsp); if (ico_wk) free(ico_wk); + + k=1; if (mode < 0) { k=0; mode = -mode; } + if (mode == UNSP_ICO_ARC) { ndot = ico_dot_arc(densit); } + else if (mode == UNSP_ICO_DOD) { ndot = ico_dot_dod(densit); } + else { + WARNING("make_unsp: mode %c%d not allowed", (k) ? '+':'-',mode); + return 1; + } + + last_n_dot = ndot; last_densit = densit; last_unsp = mode; + *num_dot=ndot; if (k) return 0; + +/* in the following the dots of the unit sphere may be resorted */ + last_unsp = -last_unsp; + +/* determine distribution of points in elementary cubes */ + if (cubus) { + ico_cube = cubus; + } + else { + last_cubus = 0; + i=1; + while (i*i*i*2 < ndot) i++; + ico_cube = MAXIMUM(i-1, 0); + } + ico_cube_cb = ico_cube*ico_cube*ico_cube; + del_cube=2./((double)ico_cube); + work = (int *) CALLOC(ndot, sizeof(int)); + xus = xpunsp; + for (l=0; l=ico_cube) i = ico_cube-1; + j = MAXIMUM((int) floor((1.+xus[1+3*l])/del_cube), 0); + if (j>=ico_cube) j = ico_cube-1; + k = MAXIMUM((int) floor((1.+xus[2+3*l])/del_cube), 0); + if (k>=ico_cube) k = ico_cube-1; + ijk = i+j*ico_cube+k*ico_cube*ico_cube; + work[l] = ijk; + } + + ico_wk = (int *) CALLOC(2*ico_cube_cb+1, sizeof(int)); + ico_pt = ico_wk+ico_cube_cb; + for (l=0; l= iii2) continue; + ixs = MAXIMUM(ix-1,0); ixe = MINIMUM(ix+2, nxbox); + + iiat = 0; +/* make intermediate atom list */ + for (jz=izs; jz as*as) continue; + nnei++; + ctnb->x = dx; ctnb->y = dy; ctnb->z = dz; + ctnb->dot = (dd+aisq-ajsq)/(2.*ai); /* reference dot product */ + ctnb++; + } + +/* check points on accessibility */ + if (nnei) { + last = 0; i_ac = 0; + for (l=0; lx+ + xus[1+3*l]*(wknb+last)->y+ + xus[2+3*l]*(wknb+last)->z <= (wknb+last)->dot) { + for (j=0; jx+xus[1+3*l]*(wknb+j)->y+ + xus[2+3*l]*(wknb+j)->z > (wknb+j)->dot) { + last = j; break; + } + } + if (j >= nnei) { i_ac++; wkdot[l] = 1; } + } /* end of cycle j */ + } /* end of cycle l */ + } + else { + i_ac = n_dot; + for (l=0; l < n_dot; l++) wkdot[l] = 1; + } + +#if TEST_CUBE + printf("i_ac=%d, dotarea=%8.3f, aisq=%8.3f\n", i_ac, dotarea, aisq); +#endif + a = aisq*dotarea* (double) i_ac; + area = area + a; + if (mode & FLAG_ATOM_AREA) { + atom_area[i_at] = a; + } + if (mode & FLAG_DOTS) { + for (l=0; l 0 +#define NAT 2 +main () { + + int i, j, ndots; + double co[3*NAT], ra[NAT], area, volume, a, b, c; + double * dots; + double * at_area; + FILE *fp; + + + a = 1.; c= 0.1; + fp = fopen("nsc.txt", "w+"); + for (i=1; i<=NAT; i++) { + j = i-1; + co[3*i-3] = j*1*c; + co[3*i-2] = j*1*c; + co[3*i-1] = j*1*c; +/* + co[3*i-3] = i*1.4; + co[3*i-2] = 0.; + co[3*i-1] = 0.; +*/ +/* + co[3*i-2] = a*0.3; + a = -a; b=0; + if (i%3 == 0) b=0.5; + co[3*i-1] = b; + ra[i-1] = 2.0; +*/ + ra[i-1] = (1.+j*0.5)*c; + } +/* + if (NSC(co, ra, NAT, 42, NULL, &area, +*/ + + if (NSC(co, ra, NAT, 42,FLAG_VOLUME | FLAG_ATOM_AREA | FLAG_DOTS, &area, + &at_area, &volume, + &dots, &ndots)) ERROR("error in NSC"); + + fprintf(fp, "\n"); + fprintf(fp, "area : %8.3f\n", area); + printf("area : %8.3f\n", area); + fprintf(fp, "volume : %8.3f\n", volume); + printf("volume : %8.3f\n", volume); + fprintf(fp, "ndots : %8d\n", ndots); + printf("ndots : %8d\n", ndots); + fprintf(fp, "\n"); + for (i=1; i<=NAT; i++) { + fprintf(fp, "%4d ATOM %7.2f %7.2f %7.2f ra=%4.1f area=%8.3f\n", + i, co[3*i-3], co[3*i-2], co[3*i-1], ra[i-1], at_area[i-1]); + } + fprintf(fp, "\n"); + fprintf(fp, "DOTS : %8d\n", ndots); + for (i=1; i<=ndots; i++) { + fprintf(fp, "%4d DOTS %8.2f %8.2f %8.2f\n", + i, dots[3*i-3], dots[3*i-2], dots[3*i-1]); + } + } +#endif diff --git a/nsc.h b/nsc.h new file mode 100644 index 0000000..4868814 --- /dev/null +++ b/nsc.h @@ -0,0 +1,140 @@ +/* + * + * program NSC + * version 1.0 (April 1994) + * + * Author: Frank Eisenhaber + * + * Copyright Notice: + * All rights reserved, whether the whole or part of the program is + * concerned. The software may not be used without specific, prior + * written permission of the author. + * + * An academic licence agreement for the package ASC/GM or its parts + * is granted if you make the following commitments: + * 1) In using this software, the user will respect the interests of + * the author. + * 2) The use of the software in commercial activities is not allowed + * without a prior written commercial licence agreement. The program + * will not be used in classified research. + * 3) Other interested research groups will be redirected + * to the author. The user will not redistribute the code outside + * his immediate research group. + * 4) The copyright messages will not be modified or suppressed. + * 5) The reference given below will be cited in any publication + * of scientific results based in part or completely on use of the + * program. + * 6) Bugs will be reported to the author. + * + * Permission to use, copy, and modify this software and + * its documentation is hereby granted without fee for + * academic use, provided + * that the above copyright notices and this permission notice appear in + * all copies of the software and related documentation. + * + * THE SOFTWARE IS PROVIDED "AS-IS" AND WITHOUT WARRANTY OF + * ANY KIND, + * EXPRESS, IMPLIED OR OTHERWISE, INCLUDING WITHOUT LIMITATION, ANY + * WARRANTY OF MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE. + * + * IN NO EVENT SHALL THE AUTHOR BE LIABLE FOR + * ANY SPECIAL, INCIDENTAL, INDIRECT OR CONSEQUENTIAL DAMAGES OF ANY KIND, + * OR ANY DAMAGES WHATSOEVER RESULTING FROM LOSS OF USE, DATA OR PROFITS, + * WHETHER OR NOT ADVISED OF THE POSSIBILITY OF DAMAGE, AND ON ANY THEORY OF + * LIABILITY, ARISING OUT OF OR IN CONNECTION WITH THE USE OR PERFORMANCE + * OF THIS SOFTWARE. + * + * + * contact address : European Molecular Biology Laboratory + * Biocomputing Unit + * Meyerhofstr. 1 + * Postfach 10.2209 + * D-69012 Heidelberg + * Federal Republic of Germany + * + * + * + * E-mail : IN%"EISENHABER@EMBL-Heidelberg.DE" + * Please send your contact address to get information on updates and + * new features. Questions will be answered as soon as possible. + * + * + * references : + * 1.F.Eisenhaber, P.Lijnzaad, P.Argos, M.Scharf + * "The Double Cubic Lattice Method: Efficient Approaches to + * Numerical Integration of Surface Area and Volume and to Dot + * Surface Contouring of Molecular Assemblies" + * Journal of Computational Chemistry (1994) submitted + * 2.F.Eisenhaber, P.Argos + * "Improved Strategy in Analytic Surface Calculation for Molecular + * Systems: Handling of Singularities and Computational Efficiency" + * Journal of Computational Chemistry (1993) v.14, N11, pp-1272-1280 + * + */ + +#define FLAG_DOTS 01 +#define FLAG_VOLUME 02 +#define FLAG_ATOM_AREA 04 + +#define NSC nsc_dclm + +extern int NSC( + double * , /* atom coordinates xyz0, xyz1, ... */ + double * , /* atom radii r0, r1, r2, ... */ + int , /* number of atoms */ + int , /* number of dots per fully accessible sphere */ + int , /* flag : dots, volume and/or area per atom */ + double * , /* 1 output: overall area */ + double ** , /* 2 output: pointer to list of areas per atom */ + double * , /* 3 output: overall volume */ + double ** , /* 4 output: pointer to list of surface dots x0, y0, z0, ... */ + int * /* 5 output: number of surface dots */ + ); + +/* + User notes : +The input requirements : + The arrays with atom coordinates and radii are thought to start + with index 0, i.e., places 0, 1, and 2 are the x-, y-, and z- + coordinates of the zero-th atom and place 0 in the other array + is its radius. + The user can define any number of dots. The program selects a + dot density that is the lowest possible with at least the required + number of dots. The points are distributed in accordance with the + icosahedron-based or the dodecahedron-based method as described in + ref. 1. + +The output requirements are : + 1 and 3 : pointer to an existing double + 2 and 4 : pointer to an existing pointer to double + NSC allocates memory for an array + 5 : pointer to an existing integer + +The subroutine NSC makes use of variant 2 described in reference 1. +By selecting the necessary output via flags, the requirements for +cpu-time and computer memory can be adapted to the actual needs. + +Example : flag = FLAG_VOLUME | FLAG_ATOM_AREA | FLAG_DOTS + The routine calculates the area, volume and the dot surface. + This variant is not recommended because normally the dot surface + is needed for low point density (e.g.42) at which area and volume + are inaccurate. The sign "|" is used as binary AND ! + + flag = FLAG_VOLUME | FLAG_ATOM_AREA + In this case the large arrays for storing the surface dots + are not allocated. A large point number of the fully accessible + sphere can be selected. Good accuracy is already achieved with + 600-700 points per sphere (accuracy of about 1.5 square Angstrem + per atomic sphere). + Output pointers 4 and 5 may be NULL. + + flag = FLAG_DOTS + Only the dot surface is produced. + Output pointers 2 and 3 may be NULL. + +The output pointer 1 cannot be set to NULL in any circumstances. The +overall area value is returned in every mode. + +All files calling NSC should include nsc.h !! + +*/ diff --git a/one2thr.c b/one2thr.c new file mode 100644 index 0000000..aa79507 --- /dev/null +++ b/one2thr.c @@ -0,0 +1,31 @@ +#include +#include + +char *OneToThree(char One) +{ + + if( One == 'A' ) return("ALA"); + else if( One == 'R' ) return("ARG"); + else if( One == 'N' ) return("ASN"); + else if( One == 'D' ) return("ASP"); + else if( One == 'B' ) return("ASX"); + else if( One == 'C' ) return("CYS"); + else if( One == 'Q' ) return("GLN"); + else if( One == 'E' ) return("GLU"); + else if( One == 'Z' ) return("GLX"); + else if( One == 'G' ) return("GLY"); + else if( One == 'H' ) return("HIS"); + else if( One == 'I' ) return("ILE"); + else if( One == 'L' ) return("LEU"); + else if( One == 'K' ) return("LYS"); + else if( One == 'M' ) return("MET"); + else if( One == 'P' ) return("PRO"); + else if( One == 'F' ) return("PHE"); + else if( One == 'S' ) return("SER"); + else if( One == 'T' ) return("THR"); + else if( One == 'W' ) return("TRP"); + else if( One == 'Y' ) return("TYR"); + else if( One == 'V' ) return("VAL"); + else if( One == 'X' ) return("UNK"); + else return("***"); +} diff --git a/outseq.c b/outseq.c new file mode 100644 index 0000000..f917660 --- /dev/null +++ b/outseq.c @@ -0,0 +1,36 @@ +#include "stride.h" + +int OutSeq(CHAIN **Chain, int NChain, COMMAND *Cmd) +{ + int Cn, Res; + FILE *Seq; + + if( (int)strlen(Cmd->SeqFile) == 0 ) + Seq = stdout; + else + if( (Seq = fopen(Cmd->SeqFile,"a")) == NULL ) + die("Error writing sequence file %s\n",Cmd->SeqFile); + + for( Cn=0; CnValid ) + continue; + + fprintf(Seq,">%s %c %d %7.3f\n", + Chain[Cn]->File,SpaceToDash(Chain[Cn]->Id),Chain[Cn]->NRes, + Chain[Cn]->Resolution); + + for( Res=0; ResNRes; Res++ ) { + if( Res%60 == 0 && Res != 0 ) fprintf(Seq,"\n"); + fprintf(Seq,"%c",ThreeToOne(Chain[Cn]->Rsd[Res]->ResType)); + } + fprintf(Seq,"\n"); + } + fclose(Seq); + exit(0); + + return(SUCCESS); +} + + + diff --git a/p_atom.c b/p_atom.c new file mode 100644 index 0000000..2038c83 --- /dev/null +++ b/p_atom.c @@ -0,0 +1,110 @@ +#include "stride.h" + +int Process_ATOM(BUFFER Buffer, CHAIN **Chain, int *ChainNumber, + BOOLEAN *First_ATOM, COMMAND *Cmd) +{ + + char *Field[MAX_FIELD]; + BUFFER Tmp; + int CC, NR, NA; + static char LastRes[MAX_CHAIN][RES_FIELD]; + RESIDUE *r; + + if( Cmd->NActive && !ChInStr(Cmd->Active,SpaceToDash(Buffer[21])) ) + return(SUCCESS); + + if( Buffer[16] != 'A' && Buffer[16] != ' ' && Buffer[16] != '1' ) + return(SUCCESS); + + if( *First_ATOM ) { + for( CC=0; CCId != Buffer[21] ; CC++ ); + + if( CC == *ChainNumber ) { + InitChain(&Chain[CC]); + Chain[CC]->Id = Buffer[21]; + (*ChainNumber)++; + } + else + if( Chain[CC]->Ter == 1 ) + return(SUCCESS); + + if( Buffer[34] != '.' || Buffer[42] != '.' || Buffer[50] != '.' ) + return(escape(FAILURE,"File %s has no coordinates\n",Cmd->InputFile)); + + + if( Cmd->Stringent && Buffer[63] != '.') + return(escape(FAILURE,"File %s has no temperature factor\n",Cmd->InputFile)); + + + SplitString(Buffer+22,Field,1); + if( strcmp(Field[0],LastRes[CC]) ) { + if( strcmp(LastRes[CC],"XXXX") && !FindAtom(Chain[CC],Chain[CC]->NRes,"CA",&NA) ) { + free(Chain[CC]->Rsd[Chain[CC]->NRes]); + Chain[CC]->NRes--; + } + if( strcmp(LastRes[CC],"XXXX") ) Chain[CC]->NRes++; + NR = Chain[CC]->NRes; + strcpy(LastRes[CC],Field[0]); + Chain[CC]->Rsd[NR] = (RESIDUE *)ckalloc(sizeof(RESIDUE)); + strcpy(Chain[CC]->Rsd[NR]->PDB_ResNumb,LastRes[CC]); + Chain[CC]->Rsd[NR]->NAtom = 0; + SplitString(Buffer+17,Field,1); + strcpy(Chain[CC]->Rsd[NR]->ResType,Field[0]); + } + else + NR = Chain[CC]->NRes; + + NA = Chain[CC]->Rsd[NR]->NAtom; + + if( Buffer[16] != ' ' ) { + strcpy(Tmp,Buffer); + Tmp[16] = ' '; + SplitString(Tmp+12,Field,1); + } + else + SplitString(Buffer+12,Field,1); + + r = Chain[CC]->Rsd[NR]; + strcpy(r->AtomType[NA],Field[0]); + + + strcpy(Tmp,Buffer); + Buffer[38] = ' '; + SplitString(Tmp+30,Field,1); + r->Coord[NA][0] = atof(Field[0]); + + strcpy(Tmp,Buffer); + Buffer[46] = ' '; + SplitString(Tmp+38,Field,1); + r->Coord[NA][1] = atof(Field[0]); + + strcpy(Tmp,Buffer); + Buffer[54] = ' '; + SplitString(Tmp+46,Field,1); + r->Coord[NA][2] = atof(Field[0]); + + if( Buffer[57] == '.' ) { + strcpy(Tmp,Buffer); + Tmp[60] = ' '; + SplitString(Tmp+54,Field,1); + r->Occupancy[NA] = atof(Field[0]); + } + else + r->Occupancy[NA] = -1.00; + + SplitString(Buffer+63,Field,1); + r->TempFactor[NA] = atof(Field[0]); + + r->NAtom++; + + if( r->NAtom > MAX_AT_IN_RES-1 ) + return(escape(FAILURE,"File %s has too many atoms in residue %s %s %c\n", + Cmd->InputFile,r->ResType,r->PDB_ResNumb,Chain[CC]->Id)); + + return(SUCCESS); +} diff --git a/p_compnd.c b/p_compnd.c new file mode 100644 index 0000000..bcd82d5 --- /dev/null +++ b/p_compnd.c @@ -0,0 +1,15 @@ +#include "stride.h" + +int Process_COMPND(BUFFER Buffer, enum METHOD *Method) +{ + if( strstr(Buffer,"NMR") ) + *Method = NMR; + + if( strstr(Buffer,"MODEL") ) + if( *Method == XRay ) + *Method = Model; + + return(SUCCESS); +} + + diff --git a/p_endmdl.c b/p_endmdl.c new file mode 100644 index 0000000..392feb4 --- /dev/null +++ b/p_endmdl.c @@ -0,0 +1,12 @@ +#include "stride.h" + +int Process_ENDMDL(BUFFER Buffer, CHAIN **Chain, int *ChainNumber) +{ + + int CC; + + for( CC=0; CC < *ChainNumber; CC++ ) + Chain[CC]->Ter = 1; + + return(SUCCESS); +} diff --git a/p_expdta.c b/p_expdta.c new file mode 100644 index 0000000..a1d422a --- /dev/null +++ b/p_expdta.c @@ -0,0 +1,19 @@ +#include "stride.h" + +int Process_EXPDTA(BUFFER Buffer, enum METHOD *Method) +{ + char *Field[MAX_FIELD]; + int i, NFields; + + NFields = SplitString(Buffer,Field,10); + + for( i=0; iNActive && !ChInStr(Cmd->Active,SpaceToDash(Buffer[19])) ) + return(SUCCESS); + + for( CC=0; CC < *ChainNumber && Chain[CC]->Id != Buffer[19]; CC++ ); + + if( CC == *ChainNumber ) { + InitChain(&Chain[CC]); + Chain[CC]->Id = Buffer[19]; + (*ChainNumber)++; + } + + HC = Chain[CC]->NHelix; + Chain[CC]->Helix[HC] = (HELIX *)ckalloc(sizeof(HELIX)); + + SplitString(Buffer+15,Field,1); + + strcpy(Chain[CC]->Helix[HC]->Res1,Field[0]); + + SplitString(Buffer+27,Field,1); + + strcpy(Chain[CC]->Helix[HC]->Res2,Field[0]); + + strcpy(Tmp,Buffer); + Tmp[25] = ' '; + Tmp[37] = ' '; + SplitString(Tmp+21,Field,1); + strcpy(Chain[CC]->Helix[HC]->PDB_ResNumb1,Field[0]); + SplitString(Tmp+33,Field,1); + strcpy(Chain[CC]->Helix[HC]->PDB_ResNumb2,Field[0]); + + Chain[CC]->Helix[HC]->InsCode1 = Buffer[25]; + Chain[CC]->Helix[HC]->InsCode2 = Buffer[37]; + + Tmp[40] = ' '; + SplitString(Tmp+38,Field,1); + Chain[CC]->Helix[HC]->Class = atoi(Field[0]); + + Chain[CC]->NHelix++; + + return(SUCCESS); +} + diff --git a/p_jrnl.c b/p_jrnl.c new file mode 100644 index 0000000..c4b40ff --- /dev/null +++ b/p_jrnl.c @@ -0,0 +1,15 @@ +#include "stride.h" + +int Process_JRNL(BUFFER Buffer, BOOLEAN *Published) +{ + char *Field[MAX_FIELD]; + + SplitString(Buffer,Field,10); + + if( !strncmp(Field[1],"REF",3) && !strncmp(Field[2],"TO",2) && + !strncmp(Field[3],"BE",2) && !strncmp(Field[4],"PUBLISHED",9) ) + *Published = NO; + + return(SUCCESS); +} + diff --git a/p_model.c b/p_model.c new file mode 100644 index 0000000..db5eda8 --- /dev/null +++ b/p_model.c @@ -0,0 +1,12 @@ +#include "stride.h" + +int Process_MODEL(enum METHOD *Method) +{ + + if( *Method == XRay ) + *Method = Model; + + return(SUCCESS); +} + + diff --git a/p_rem.c b/p_rem.c new file mode 100644 index 0000000..d9ade68 --- /dev/null +++ b/p_rem.c @@ -0,0 +1,26 @@ +#include "stride.h" + +int Process_REMARK(BUFFER Buffer, enum METHOD *Method, float *Resolution, BOOLEAN *DsspAssigned) +{ + char *Field[MAX_FIELD]; + int NFields; + + NFields = SplitString(Buffer,Field,10); + + if( NFields >= 5 && !strncmp(Field[2],"RESOLUTION",10) && + !strncmp(Field[4],"ANGSTROMS",9) && isdigit(*Field[3]) ) + *Resolution = atof(Field[3]); + + if( NFields >= 9 && !strcmp(Field[2],"THESE") && !strcmp(Field[3],"COORDINATES") && + !strcmp(Field[4],"WERE") && !strcmp(Field[5],"GENERATED") && + !strcmp(Field[6],"FROM") && !strcmp(Field[7],"SOLUTION") && + ( !strcmp(Field[8],"NMR") || !strcmp(Field[8],"/NMR$") ) ) *Method = NMR; + + if( strstr(Buffer,"SANDER ") || strstr(Buffer,"SANDER,") || strstr(Buffer,"SANDER:") || + strstr(Buffer,"SANDER;") || strstr(Buffer,"SANDER.") || strstr(Buffer,"SANDER(") || + strstr(Buffer,"SANDER)") || strstr(Buffer,"DSSP") ) + *DsspAssigned = YES; + + return(SUCCESS); +} + diff --git a/p_sheet.c b/p_sheet.c new file mode 100644 index 0000000..a8e151b --- /dev/null +++ b/p_sheet.c @@ -0,0 +1,100 @@ +#include "stride.h" + +int Process_SHEET(BUFFER Buffer, CHAIN **Chain, int *ChainNumber, COMMAND *Cmd) +{ + int CC, SC, STC; + char *Field[MAX_FIELD]; + BUFFER Tmp; + static char PreviousChain, PreviousSheetId[RES_FIELD]; + + if( Cmd->NActive && !ChInStr(Cmd->Active,SpaceToDash(Buffer[21])) ) + return(SUCCESS); + + for( CC=0; CC < *ChainNumber && Chain[CC]->Id != Buffer[21]; CC++ ); + + if( CC == *ChainNumber ) { + InitChain(&Chain[CC]); + Chain[CC]->Id = Buffer[21]; + (*ChainNumber)++; + } + + if( Chain[CC]->NSheet == -1 ) { + PreviousChain = '*'; + strcpy(PreviousSheetId,"*"); + } + + SplitString(Buffer+7,Field,2); + + if( atoi(Field[0]) == 1 || Buffer[21] != PreviousChain ) { + if( Buffer[21] == PreviousChain && !strcmp(PreviousSheetId,Field[1]) ) + return(FAILURE); +/* die("Here it is! -> %s%c\n", Chain[CC]->File,Chain[CC]->Id);*/ + Chain[CC]->NSheet++; + SC = Chain[CC]->NSheet; + Chain[CC]->Sheet[SC] = (SHEET *)ckalloc(sizeof(SHEET)); + Chain[CC]->Sheet[SC]->NStrand = 0; + STC = Chain[CC]->Sheet[SC]->NStrand; + strcpy(Chain[CC]->Sheet[SC]->SheetId,Field[1]); + } + else + { + SC = Chain[CC]->NSheet; + STC = Chain[CC]->Sheet[SC]->NStrand; + } + + SplitString(Buffer+17,Field,1); + strcpy(Chain[CC]->Sheet[SC]->ResType1[STC],Field[0]); + + SplitString(Buffer+28,Field,1); + strcpy(Chain[CC]->Sheet[SC]->ResType2[STC],Field[0]); + + strcpy(Tmp,Buffer); + Tmp[27] = ' '; + Tmp[38] = ' '; + SplitString(Tmp+22,Field,1); + strcpy(Chain[CC]->Sheet[SC]->PDB_ResNumb1[STC],Field[0]); + SplitString(Tmp+33,Field,1); + strcpy(Chain[CC]->Sheet[SC]->PDB_ResNumb2[STC],Field[0]); + + Chain[CC]->Sheet[SC]->InsCode1[STC] = Buffer[26]; + Chain[CC]->Sheet[SC]->InsCode2[STC] = Buffer[37]; + + SplitString(Buffer+38,Field,1); + Chain[CC]->Sheet[SC]->Sence[STC] = atoi(Field[0]); + + if( Buffer[45] != ' ' ) { + Chain[CC]->Sheet[SC]->RegYN[STC] = 1; + SplitString(Buffer+45,Field,1); + strcpy(Chain[CC]->Sheet[SC]->ResTypeReg1[STC],Field[0]); + SplitString(Buffer+60,Field,1); + strcpy(Chain[CC]->Sheet[SC]->ResTypeReg2[STC],Field[0]); + + Tmp[55] = ' '; + Tmp[70] = ' '; + SplitString(Tmp+50,Field,1); + strcpy(Chain[CC]->Sheet[SC]->PDB_ResNumbReg1[STC],Field[0]); + SplitString(Tmp+66,Field,1); + strcpy(Chain[CC]->Sheet[SC]->PDB_ResNumbReg2[STC],Field[0]); + + Chain[CC]->Sheet[SC]->InsCodeReg1[STC] = Buffer[54]; + Chain[CC]->Sheet[SC]->InsCodeReg2[STC] = Buffer[69]; + + Tmp[45] = ' '; + Tmp[60] = ' '; + SplitString(Tmp+41,Field,1); + strcpy(Chain[CC]->Sheet[SC]->AtomNameReg1[STC],Field[0]); + SplitString(Tmp+56,Field,1); + strcpy(Chain[CC]->Sheet[SC]->AtomNameReg2[STC],Field[0]); + } + else Chain[CC]->Sheet[SC]->RegYN[STC] = 0; + + strcpy(PreviousSheetId,Chain[CC]->Sheet[SC]->SheetId); + PreviousChain = Buffer[21]; + Chain[CC]->Sheet[SC]->NStrand++; + + return(SUCCESS); +} + + + + diff --git a/p_ssbond.c b/p_ssbond.c new file mode 100644 index 0000000..03398b2 --- /dev/null +++ b/p_ssbond.c @@ -0,0 +1,43 @@ +#include "stride.h" + +int Process_SSBOND(BUFFER Buffer, CHAIN **Chain, int *ChainNumber, COMMAND *Cmd) +{ + int CC, BC; + char *Field[MAX_FIELD]; + BUFFER Tmp; + + if( Cmd->NActive && !ChInStr(Cmd->Active,SpaceToDash(Buffer[15])) ) + return(SUCCESS); + + CC = 0; + + if( *ChainNumber == 0 ) { + InitChain(&Chain[CC]); + Chain[CC]->Id = Buffer[15]; + (*ChainNumber)++; + } + + BC = Chain[CC]->NBond; + Chain[CC]->SSbond[BC] = (SSBOND *)ckalloc(sizeof(SSBOND)); + + strcpy(Tmp,Buffer); + Tmp[21] = ' '; + Tmp[35] = ' '; + SplitString(Tmp+17,Field,1); + strcpy(Chain[CC]->SSbond[BC]->PDB_ResNumb1,Field[0]); + SplitString(Tmp+31,Field,1); + strcpy(Chain[CC]->SSbond[BC]->PDB_ResNumb2,Field[0]); + + Chain[CC]->SSbond[BC]->ChainId1 = Buffer[15]; + Chain[CC]->SSbond[BC]->ChainId2 = Buffer[29]; + + Chain[CC]->SSbond[BC]->InsCode1 = Buffer[21]; + Chain[CC]->SSbond[BC]->InsCode2 = Buffer[35]; + + Chain[CC]->SSbond[BC]->AsnSource = Pdb; + + Chain[CC]->NBond++; + + return(SUCCESS); +} + diff --git a/p_turn.c b/p_turn.c new file mode 100644 index 0000000..1d5be21 --- /dev/null +++ b/p_turn.c @@ -0,0 +1,45 @@ +#include "stride.h" + +int Process_TURN(BUFFER Buffer, CHAIN **Chain, int *ChainNumber, COMMAND *Cmd) +{ + int CC, TC; + char *Field[MAX_FIELD]; + BUFFER Tmp; + + if( Cmd->NActive && !ChInStr(Cmd->Active,SpaceToDash(Buffer[19])) ) + return(SUCCESS); + + for( CC=0; CC < *ChainNumber && Chain[CC]->Id != Buffer[19]; CC++ ); + + if( CC == *ChainNumber ) { + InitChain(&Chain[CC]); + Chain[CC]->Id = Buffer[19]; + (*ChainNumber)++; + } + + TC = Chain[CC]->NTurn; + Chain[CC]->Turn[TC] = (TURN *)ckalloc(sizeof(TURN)); + + SplitString(Buffer+15,Field,1); + + strcpy(Chain[CC]->Turn[TC]->Res1,Field[0]); + + SplitString(Buffer+26,Field,1); + strcpy(Chain[CC]->Turn[TC]->Res2,Field[0]); + + strcpy(Tmp,Buffer); + Tmp[24] = ' '; + Tmp[35] = ' '; + SplitString(Tmp+20,Field,1); + strcpy(Chain[CC]->Turn[TC]->PDB_ResNumb1,Field[0]); + SplitString(Tmp+31,Field,1); + strcpy(Chain[CC]->Turn[TC]->PDB_ResNumb2,Field[0]); + + Chain[CC]->Turn[TC]->InsCode1 = Buffer[24]; + Chain[CC]->Turn[TC]->InsCode2 = Buffer[35]; + + Chain[CC]->NTurn++; + + return(SUCCESS); +} + diff --git a/pdb1fmc.pdb b/pdb1fmc.pdb new file mode 100644 index 0000000..a052e21 --- /dev/null +++ b/pdb1fmc.pdb @@ -0,0 +1,4662 @@ +HEADER OXIDOREDUCTASE 26-APR-96 1FMC +TITLE 7-ALPHA-HYDROXYSTEROID DEHYDROGENASE COMPLEX WITH NADH AND +TITLE 2 7-OXO GLYCOCHENODEOXYCHOLIC ACID +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: 7 ALPHA-HYDROXYSTEROID DEHYDROGENASE; +COMPND 3 CHAIN: A, B; +COMPND 4 EC: 1.1.1.159; +COMPND 5 ENGINEERED: YES; +COMPND 6 BIOLOGICAL_UNIT: TETRAMER; +COMPND 7 OTHER_DETAILS: LIGANDS ARE NADH AND 7-OXO +COMPND 8 GLYCOCHENODEOXYCHOLIC ACID (CHO) +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; +SOURCE 3 STRAIN: HB101; +SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI, DH1; +SOURCE 5 OTHER_DETAILS: COLON BACILLUS +KEYWDS SHORT-CHAIN DEHYDROGENASE/REDUCTASE, BILE ACID CATABOLISM +EXPDTA X-RAY DIFFRACTION +AUTHOR N.TANAKA,T.NONAKA,Y.MITSUI +REVDAT 1 08-NOV-96 1FMC 0 +JRNL AUTH N.TANAKA,T.NONAKA,T.TANABE,T.YOSHIMOTO,D.TSURU, +JRNL AUTH 2 Y.MITSUI +JRNL TITL CRYSTAL STRUCTURES OF THE BINARY AND TERNARY +JRNL TITL 2 COMPLEXES OF 7 ALPHA-HYDROXYSTEROID DEHYDROGENASE +JRNL TITL 3 FROM ESCHERICHIA COLI +JRNL REF BIOCHEMISTRY V. 35 7715 1996 +JRNL REFN ASTM BICHAW US ISSN 0006-2960 0033 +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH N.TANAKA,T.NONAKA,T.YOSHIMOTO,D.TSURU,Y.MITSUI +REMARK 1 TITL CRYSTALLIZATION AND PRELIMINARY X-RAY +REMARK 1 TITL 2 CRYSTALLOGRAPHIC STUDIES OF 7ALPHA-HYDROXYSTEROID +REMARK 1 TITL 3 DEHYDROGENASE FROM ESCHERICHIA COLI +REMARK 1 REF ACTA CRYSTALLOGR.,SECT.D V. 51 215 1996 +REMARK 1 REFN ASTM ABCRE6 DK ISSN 0907-4449 0766 +REMARK 1 REFERENCE 2 +REMARK 1 AUTH T.YOSHIMOTO,H.HIGASHI,A.KANATANI,X.S.LIN,H.NAGAI, +REMARK 1 AUTH 2 H.OYAMA,K.KURAZONO,D.TSURU +REMARK 1 TITL CLONING AND SEQUENCING OF THE 7 +REMARK 1 TITL 2 ALPHA-HYDROXYSTEROID DEHYDROGENASE GENE FROM +REMARK 1 TITL 3 ESCHERICHIA COLI HB101 AND CHARACTERIZATION OF THE +REMARK 1 TITL 4 EXPRESSED ENZYME +REMARK 1 REF J.BACTERIOL. V. 173 2173 1991 +REMARK 1 REFN ASTM JOBAAY US ISSN 0021-9193 0767 +REMARK 2 +REMARK 2 RESOLUTION. 1.80 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : X-PLOR 3.1 +REMARK 3 AUTHORS : BRUNGER +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.8 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 8.0 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 1.0 +REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL +REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL +REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 83.8 +REMARK 3 NUMBER OF REFLECTIONS : 56376 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : NULL +REMARK 3 FREE R VALUE TEST SET SELECTION : NULL +REMARK 3 R VALUE (WORKING SET) : 0.207 +REMARK 3 FREE R VALUE : 0.252 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.00 +REMARK 3 FREE R VALUE TEST SET COUNT : NULL +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 : NULL +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL +REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL +REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL +REMARK 3 BIN R VALUE (WORKING SET) : NULL +REMARK 3 BIN FREE R VALUE : NULL +REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL +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 : 3752 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 144 +REMARK 3 SOLVENT ATOMS : 242 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 26.1 +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) : 0.25 +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) : 0.011 +REMARK 3 BOND ANGLES (DEGREES) : 1.602 +REMARK 3 DIHEDRAL ANGLES (DEGREES) : 27.602 +REMARK 3 IMPROPER ANGLES (DEGREES) : 1.472 +REMARK 3 +REMARK 3 ISOTROPIC THERMAL MODEL : NULL +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 PARAMETER FILE 2 : NULL +REMARK 3 TOPOLOGY FILE 1 : NULL +REMARK 3 TOPOLOGY FILE 2 : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 1FMC COMPLIES WITH FORMAT V. 2.1, 25-OCT-1996 +REMARK 6 +REMARK 6 HET GROUP CHO IS 7-OXO GLYCOCHENODEOXYCHOLIC ACID. +REMARK 6 THE GLYCINE MOIETY OF THE 7-OXO GLYCOCHENODEOXYCHOLIC +REMARK 6 ACID MOLECULE COULD NOT BE LOCATED IN ANY DIFFERENCE +REMARK 6 ELECTRON DENSITY MAPS AND, THEREFORE, THE HETATM RECORDS +REMARK 6 BELOW FOR CHO CONTAIN THE REMAINING PORTION, CORRESPONDING +REMARK 6 TO 7-OXO LITHOCHOLIC ACID. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 23-APR-1995 +REMARK 200 TEMPERATURE (KELVIN) : 293 +REMARK 200 PH : 8.5 +REMARK 200 NUMBER OF CRYSTALS USED : NULL +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : PHOTON FACTORY +REMARK 200 BEAMLINE : BL18B +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1.00 +REMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL +REMARK 200 OPTICS : BENT CYLINDER +REMARK 200 +REMARK 200 DETECTOR TYPE : WEISSENBERG CAMERA +REMARK 200 DETECTOR MANUFACTURER : DR. N.WATANABE +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : WEIS +REMARK 200 DATA SCALING SOFTWARE : NULL +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 57290 +REMARK 200 RESOLUTION RANGE HIGH (A) : 1.80 +REMARK 200 RESOLUTION RANGE LOW (A) : 76.7 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1. +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 84.0 +REMARK 200 DATA REDUNDANCY : 3.9 +REMARK 200 R MERGE (I) : 0.085 +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : NULL +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL +REMARK 200 COMPLETENESS FOR SHELL (%) : NULL +REMARK 200 DATA REDUNDANCY IN SHELL : NULL +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL +REMARK 200 SOFTWARE USED: NULL +REMARK 200 STARTING MODEL: NULL +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 62. +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: NULL +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2 +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 3555 1/2-Y,1/2+X,1/4+Z +REMARK 290 4555 1/2+Y,1/2-X,3/4+Z +REMARK 290 5555 1/2-X,1/2+Y,1/4-Z +REMARK 290 6555 1/2+X,1/2-Y,3/4-Z +REMARK 290 7555 Y,X,-Z +REMARK 290 8555 -Y,-X,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 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 107.29613 +REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 40.82632 +REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 40.82632 +REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 53.64807 +REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 40.82632 +REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 40.82632 +REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 160.94420 +REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 40.82632 +REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 40.82632 +REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 53.64807 +REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 40.82632 +REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 40.82632 +REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 160.94420 +REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 107.29613 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 295 +REMARK 295 NON-CRYSTALLOGRAPHIC SYMMETRY +REMARK 295 THE TRANSFORMATIONS PRESENTED ON THE MTRIX RECORDS BELOW +REMARK 295 DESCRIBE NON-CRYSTALLOGRAPHIC RELATIONSHIPS AMONG ATOMS +REMARK 295 IN THIS ENTRY. APPLYING THE APPROPRIATE MTRIX +REMARK 295 TRANSFORMATION TO THE RESIDUES LISTED FIRST WILL YIELD +REMARK 295 APPROXIMATE COORDINATES FOR THE RESIDUES LISTED SECOND. +REMARK 295 CHAIN IDENTIFIERS GIVEN AS "?" REFER TO CHAINS FOR WHICH +REMARK 295 ATOMS ARE NOT FOUND IN THIS ENTRY. +REMARK 295 +REMARK 295 APPLIED TO TRANSFORMED TO +REMARK 295 TRANSFORM CHAIN RESIDUES CHAIN RESIDUES RMSD +REMARK 295 SSS +REMARK 295 M 1 A 1 .. 255 B 1 .. 255 0.325 +REMARK 295 +REMARK 295 WHERE SSS -> COLUMNS 8-10 OF MTRIX RECORDS +REMARK 295 +REMARK 295 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE +REMARK 300 THE ASYMMETRIC UNIT OF THE CRYSTAL CONTAINS TWO SUBUNITS +REMARK 300 CHAIN A AND CHAIN B) OF THE TETRAMER. THE OTHER TWO +REMARK 300 SUBUNITS ARE GENERATED BY APPLYING A TWO-FOLD ROTATION. +REMARK 350 +REMARK 350 GENERATING THE BIOMOLECULE +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 APPLY THE FOLLOWING TO CHAINS: A, B +REMARK 350 BIOMT1 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 -1.000000 0.00000 +REMARK 650 +REMARK 650 HELIX +REMARK 650 DETERMINATION METHOD: PROCHECK. +REMARK 700 +REMARK 700 SHEET +REMARK 700 DETERMINATION METHOD: PROCHECK. +DBREF 1FMC A 1 255 SWS P25529 HDHA_ECOLI 1 255 +DBREF 1FMC B 1 255 SWS P25529 HDHA_ECOLI 1 255 +SEQRES 1 A 255 MET PHE ASN SER ASP ASN LEU ARG LEU ASP GLY LYS CYS +SEQRES 2 A 255 ALA ILE ILE THR GLY ALA GLY ALA GLY ILE GLY LYS GLU +SEQRES 3 A 255 ILE ALA ILE THR PHE ALA THR ALA GLY ALA SER VAL VAL +SEQRES 4 A 255 VAL SER ASP ILE ASN ALA ASP ALA ALA ASN HIS VAL VAL +SEQRES 5 A 255 ASP GLU ILE GLN GLN LEU GLY GLY GLN ALA PHE ALA CYS +SEQRES 6 A 255 ARG CYS ASP ILE THR SER GLU GLN GLU LEU SER ALA LEU +SEQRES 7 A 255 ALA ASP PHE ALA ILE SER LYS LEU GLY LYS VAL ASP ILE +SEQRES 8 A 255 LEU VAL ASN ASN ALA GLY GLY GLY GLY PRO LYS PRO PHE +SEQRES 9 A 255 ASP MET PRO MET ALA ASP PHE ARG ARG ALA TYR GLU LEU +SEQRES 10 A 255 ASN VAL PHE SER PHE PHE HIS LEU SER GLN LEU VAL ALA +SEQRES 11 A 255 PRO GLU MET GLU LYS ASN GLY GLY GLY VAL ILE LEU THR +SEQRES 12 A 255 ILE THR SER MET ALA ALA GLU ASN LYS ASN ILE ASN MET +SEQRES 13 A 255 THR SER TYR ALA SER SER LYS ALA ALA ALA SER HIS LEU +SEQRES 14 A 255 VAL ARG ASN MET ALA PHE ASP LEU GLY GLU LYS ASN ILE +SEQRES 15 A 255 ARG VAL ASN GLY ILE ALA PRO GLY ALA ILE LEU THR ASP +SEQRES 16 A 255 ALA LEU LYS SER VAL ILE THR PRO GLU ILE GLU GLN LYS +SEQRES 17 A 255 MET LEU GLN HIS THR PRO ILE ARG ARG LEU GLY GLN PRO +SEQRES 18 A 255 GLN ASP ILE ALA ASN ALA ALA LEU PHE LEU CYS SER PRO +SEQRES 19 A 255 ALA ALA SER TRP VAL SER GLY GLN ILE LEU THR VAL SER +SEQRES 20 A 255 GLY GLY GLY VAL GLN GLU LEU ASN +SEQRES 1 B 255 MET PHE ASN SER ASP ASN LEU ARG LEU ASP GLY LYS CYS +SEQRES 2 B 255 ALA ILE ILE THR GLY ALA GLY ALA GLY ILE GLY LYS GLU +SEQRES 3 B 255 ILE ALA ILE THR PHE ALA THR ALA GLY ALA SER VAL VAL +SEQRES 4 B 255 VAL SER ASP ILE ASN ALA ASP ALA ALA ASN HIS VAL VAL +SEQRES 5 B 255 ASP GLU ILE GLN GLN LEU GLY GLY GLN ALA PHE ALA CYS +SEQRES 6 B 255 ARG CYS ASP ILE THR SER GLU GLN GLU LEU SER ALA LEU +SEQRES 7 B 255 ALA ASP PHE ALA ILE SER LYS LEU GLY LYS VAL ASP ILE +SEQRES 8 B 255 LEU VAL ASN ASN ALA GLY GLY GLY GLY PRO LYS PRO PHE +SEQRES 9 B 255 ASP MET PRO MET ALA ASP PHE ARG ARG ALA TYR GLU LEU +SEQRES 10 B 255 ASN VAL PHE SER PHE PHE HIS LEU SER GLN LEU VAL ALA +SEQRES 11 B 255 PRO GLU MET GLU LYS ASN GLY GLY GLY VAL ILE LEU THR +SEQRES 12 B 255 ILE THR SER MET ALA ALA GLU ASN LYS ASN ILE ASN MET +SEQRES 13 B 255 THR SER TYR ALA SER SER LYS ALA ALA ALA SER HIS LEU +SEQRES 14 B 255 VAL ARG ASN MET ALA PHE ASP LEU GLY GLU LYS ASN ILE +SEQRES 15 B 255 ARG VAL ASN GLY ILE ALA PRO GLY ALA ILE LEU THR ASP +SEQRES 16 B 255 ALA LEU LYS SER VAL ILE THR PRO GLU ILE GLU GLN LYS +SEQRES 17 B 255 MET LEU GLN HIS THR PRO ILE ARG ARG LEU GLY GLN PRO +SEQRES 18 B 255 GLN ASP ILE ALA ASN ALA ALA LEU PHE LEU CYS SER PRO +SEQRES 19 B 255 ALA ALA SER TRP VAL SER GLY GLN ILE LEU THR VAL SER +SEQRES 20 B 255 GLY GLY GLY VAL GLN GLU LEU ASN +HET NAD A 256 44 +HET CHO A 257 28 +HET NAD B 256 44 +HET CHO B 257 28 +HETNAM NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE +HETNAM CHO GLYCOCHENODEOXYCHOLIC ACID +FORMUL 3 NAD 2(C21 H27 N7 O14 P2) +FORMUL 4 CHO 2(C26 H42 N1 O5) +FORMUL 5 HOH *242(H2 O1) +HELIX 1 BA GLY A 22 ALA A 32 1 11 +HELIX 2 CA ALA A 45 GLN A 57 1 13 +HELIX 3 DA GLU A 72 LEU A 86 1 15 +HELIX 4 EA MET A 108 ASN A 136 1 29 +HELIX 5 FA THR A 157 GLY A 178 1 22 +HELIX 6 1A ASP A 195 LYS A 198 1 TERMED FG1 IN THE ABOVE JRNL. 4 +HELIX 7 2A PRO A 203 GLN A 211 1 TERMED FG2 IN THE ABOVE JRNL. 9 +HELIX 8 GA PRO A 221 CYS A 232 1 12 +HELIX 9 BB GLY B 22 THR B 33 1 12 +HELIX 10 CB ALA B 45 GLN B 57 1 13 +HELIX 11 DB GLU B 72 LEU B 86 1 15 +HELIX 12 EB MET B 108 LYS B 135 1 28 +HELIX 13 FB THR B 157 GLY B 178 1 22 +HELIX 14 1B ASP B 195 LYS B 198 1 TERMED FG1 IN THE ABOVE JRNL. 4 +HELIX 15 2B PRO B 203 GLN B 211 1 TERMED FG2 IN THE ABOVE JRNL. 9 +HELIX 16 GB PRO B 221 CYS B 232 1 12 +SHEET 1 S1A 7 ALA A 62 ARG A 66 0 +SHEET 2 S1A 7 SER A 37 ASP A 42 1 N VAL A 40 O PHE A 63 +SHEET 3 S1A 7 CYS A 13 ILE A 16 1 N ILE A 16 O VAL A 39 +SHEET 4 S1A 7 ILE A 91 ASN A 94 1 N VAL A 93 O ILE A 15 +SHEET 5 S1A 7 GLY A 139 ILE A 144 1 N LEU A 142 O LEU A 92 +SHEET 6 S1A 7 ILE A 182 PRO A 189 1 N ASN A 185 O ILE A 141 +SHEET 7 S1A 7 ILE A 243 VAL A 246 1 N LEU A 244 O GLY A 186 +SHEET 1 S1B 7 ALA B 62 ARG B 66 0 +SHEET 2 S1B 7 SER B 37 ASP B 42 1 N VAL B 40 O PHE B 63 +SHEET 3 S1B 7 CYS B 13 ILE B 16 1 N ILE B 16 O VAL B 39 +SHEET 4 S1B 7 ILE B 91 ASN B 94 1 N VAL B 93 O ILE B 15 +SHEET 5 S1B 7 GLY B 139 ILE B 144 1 N LEU B 142 O LEU B 92 +SHEET 6 S1B 7 ILE B 182 PRO B 189 1 N ASN B 185 O ILE B 141 +SHEET 7 S1B 7 ILE B 243 VAL B 246 1 N LEU B 244 O GLY B 186 +CRYST1 81.650 81.650 214.600 90.00 90.00 90.00 P 41 21 2 16 +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 0.012247 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.012247 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.004660 0.00000 +MTRIX1 1 -0.159630 -0.842545 -0.514428 53.16300 1 +MTRIX2 1 -0.846838 -0.150935 0.509984 53.07550 1 +MTRIX3 1 -0.507330 0.517046 -0.689406 -0.29780 1 +ATOM 1 N MET A 1 22.518 17.379 31.003 1.00 34.99 N +ATOM 2 CA MET A 1 23.426 17.764 32.113 1.00 34.03 C +ATOM 3 C MET A 1 24.847 17.467 31.658 1.00 31.63 C +ATOM 4 O MET A 1 25.068 16.552 30.866 1.00 30.35 O +ATOM 5 CB MET A 1 23.085 16.947 33.363 1.00 39.61 C +ATOM 6 CG MET A 1 23.898 17.270 34.619 1.00 43.11 C +ATOM 7 SD MET A 1 23.581 16.046 35.933 1.00 46.99 S +ATOM 8 CE MET A 1 21.775 16.030 35.928 1.00 45.56 C +ATOM 9 N PHE A 2 25.800 18.235 32.169 1.00 29.21 N +ATOM 10 CA PHE A 2 27.202 18.085 31.815 1.00 30.12 C +ATOM 11 C PHE A 2 27.819 16.790 32.347 1.00 32.54 C +ATOM 12 O PHE A 2 27.533 16.370 33.478 1.00 33.16 O +ATOM 13 CB PHE A 2 27.973 19.291 32.346 1.00 28.78 C +ATOM 14 CG PHE A 2 29.461 19.209 32.161 1.00 30.72 C +ATOM 15 CD1 PHE A 2 30.040 19.499 30.934 1.00 31.08 C +ATOM 16 CD2 PHE A 2 30.291 18.922 33.238 1.00 30.83 C +ATOM 17 CE1 PHE A 2 31.430 19.513 30.783 1.00 33.04 C +ATOM 18 CE2 PHE A 2 31.676 18.932 33.098 1.00 31.56 C +ATOM 19 CZ PHE A 2 32.247 19.230 31.869 1.00 32.48 C +ATOM 20 N ASN A 3 28.637 16.148 31.512 1.00 30.67 N +ATOM 21 CA ASN A 3 29.330 14.920 31.877 1.00 28.32 C +ATOM 22 C ASN A 3 30.701 14.951 31.233 1.00 28.64 C +ATOM 23 O ASN A 3 30.855 14.735 30.034 1.00 28.60 O +ATOM 24 CB ASN A 3 28.564 13.676 31.430 1.00 29.80 C +ATOM 25 CG ASN A 3 29.202 12.356 31.977 1.00 31.93 C +ATOM 26 OD1 ASN A 3 30.317 12.363 32.508 1.00 34.26 O +ATOM 27 ND2 ASN A 3 28.480 11.247 31.851 1.00 33.31 N +ATOM 28 N SER A 4 31.700 15.221 32.050 1.00 28.08 N +ATOM 29 CA SER A 4 33.065 15.312 31.592 1.00 29.50 C +ATOM 30 C SER A 4 33.536 14.084 30.839 1.00 27.19 C +ATOM 31 O SER A 4 34.386 14.185 29.963 1.00 26.71 O +ATOM 32 CB SER A 4 33.976 15.551 32.789 1.00 32.72 C +ATOM 33 OG SER A 4 33.711 14.588 33.797 1.00 39.40 O +ATOM 34 N ASP A 5 33.015 12.919 31.197 1.00 24.49 N +ATOM 35 CA ASP A 5 33.434 11.694 30.538 1.00 24.03 C +ATOM 36 C ASP A 5 32.945 11.548 29.105 1.00 22.48 C +ATOM 37 O ASP A 5 33.463 10.729 28.355 1.00 19.22 O +ATOM 38 CB ASP A 5 33.025 10.466 31.350 1.00 27.54 C +ATOM 39 CG ASP A 5 33.854 10.302 32.657 1.00 31.11 C +ATOM 40 OD1 ASP A 5 35.038 10.718 32.697 1.00 29.83 O +ATOM 41 OD2 ASP A 5 33.297 9.735 33.620 1.00 36.51 O +ATOM 42 N ASN A 6 31.926 12.313 28.740 1.00 21.26 N +ATOM 43 CA ASN A 6 31.381 12.266 27.388 1.00 23.61 C +ATOM 44 C ASN A 6 32.248 13.038 26.404 1.00 23.03 C +ATOM 45 O ASN A 6 32.019 12.997 25.194 1.00 23.85 O +ATOM 46 CB ASN A 6 29.972 12.834 27.363 1.00 22.44 C +ATOM 47 CG ASN A 6 28.946 11.833 27.751 1.00 24.96 C +ATOM 48 OD1 ASN A 6 27.807 12.196 28.019 1.00 30.53 O +ATOM 49 ND2 ASN A 6 29.315 10.554 27.782 1.00 23.30 N +ATOM 50 N LEU A 7 33.219 13.768 26.937 1.00 21.27 N +ATOM 51 CA LEU A 7 34.133 14.549 26.126 1.00 22.48 C +ATOM 52 C LEU A 7 35.491 13.872 26.053 1.00 23.54 C +ATOM 53 O LEU A 7 36.447 14.449 25.533 1.00 25.91 O +ATOM 54 CB LEU A 7 34.289 15.944 26.714 1.00 25.07 C +ATOM 55 CG LEU A 7 32.990 16.735 26.814 1.00 29.35 C +ATOM 56 CD1 LEU A 7 33.220 18.005 27.594 1.00 30.84 C +ATOM 57 CD2 LEU A 7 32.495 17.055 25.432 1.00 31.86 C +ATOM 58 N ARG A 8 35.585 12.660 26.592 1.00 22.88 N +ATOM 59 CA ARG A 8 36.838 11.918 26.575 1.00 22.62 C +ATOM 60 C ARG A 8 36.749 10.684 25.681 1.00 22.38 C +ATOM 61 O ARG A 8 35.657 10.261 25.281 1.00 21.76 O +ATOM 62 CB ARG A 8 37.263 11.529 27.997 1.00 24.37 C +ATOM 63 CG ARG A 8 37.886 12.678 28.796 1.00 25.10 C +ATOM 64 CD ARG A 8 38.305 12.233 30.201 1.00 26.02 C +ATOM 65 NE ARG A 8 39.302 11.168 30.166 1.00 24.82 N +ATOM 66 CZ ARG A 8 40.612 11.377 30.209 1.00 23.79 C +ATOM 67 NH1 ARG A 8 41.080 12.615 30.313 1.00 25.15 N +ATOM 68 NH2 ARG A 8 41.453 10.351 30.164 1.00 24.46 N +ATOM 69 N LEU A 9 37.907 10.097 25.401 1.00 22.99 N +ATOM 70 CA LEU A 9 38.018 8.939 24.522 1.00 25.34 C +ATOM 71 C LEU A 9 38.517 7.716 25.259 1.00 27.64 C +ATOM 72 O LEU A 9 39.194 6.862 24.673 1.00 26.82 O +ATOM 73 CB LEU A 9 38.996 9.252 23.377 1.00 23.29 C +ATOM 74 CG LEU A 9 38.557 10.004 22.106 1.00 23.38 C +ATOM 75 CD1 LEU A 9 37.175 10.594 22.210 1.00 19.11 C +ATOM 76 CD2 LEU A 9 39.585 11.066 21.778 1.00 22.03 C +ATOM 77 N ASP A 10 38.181 7.620 26.542 1.00 28.56 N +ATOM 78 CA ASP A 10 38.621 6.486 27.341 1.00 27.78 C +ATOM 79 C ASP A 10 38.260 5.133 26.719 1.00 26.60 C +ATOM 80 O ASP A 10 37.097 4.864 26.415 1.00 26.91 O +ATOM 81 CB ASP A 10 38.046 6.588 28.760 1.00 30.58 C +ATOM 82 CG ASP A 10 38.413 7.894 29.447 1.00 30.97 C +ATOM 83 OD1 ASP A 10 39.621 8.107 29.692 1.00 32.80 O +ATOM 84 OD2 ASP A 10 37.494 8.704 29.728 1.00 36.22 O +ATOM 85 N GLY A 11 39.275 4.300 26.514 1.00 26.50 N +ATOM 86 CA GLY A 11 39.060 2.976 25.954 1.00 27.05 C +ATOM 87 C GLY A 11 38.859 2.909 24.449 1.00 28.20 C +ATOM 88 O GLY A 11 38.480 1.855 23.936 1.00 27.01 O +ATOM 89 N LYS A 12 39.069 4.032 23.754 1.00 29.19 N +ATOM 90 CA LYS A 12 38.925 4.117 22.295 1.00 26.40 C +ATOM 91 C LYS A 12 40.296 3.983 21.642 1.00 25.90 C +ATOM 92 O LYS A 12 41.295 4.473 22.179 1.00 25.73 O +ATOM 93 CB LYS A 12 38.324 5.466 21.895 1.00 25.98 C +ATOM 94 CG LYS A 12 36.932 5.719 22.415 1.00 28.11 C +ATOM 95 CD LYS A 12 35.918 4.878 21.688 1.00 32.41 C +ATOM 96 CE LYS A 12 34.574 4.897 22.415 1.00 37.11 C +ATOM 97 NZ LYS A 12 34.053 6.270 22.674 1.00 38.90 N +ATOM 98 N CYS A 13 40.333 3.349 20.472 1.00 24.85 N +ATOM 99 CA CYS A 13 41.571 3.139 19.713 1.00 23.61 C +ATOM 100 C CYS A 13 41.473 3.917 18.405 1.00 23.61 C +ATOM 101 O CYS A 13 40.523 3.722 17.636 1.00 21.25 O +ATOM 102 CB CYS A 13 41.736 1.659 19.417 1.00 22.89 C +ATOM 103 SG CYS A 13 41.688 0.661 20.913 1.00 27.56 S +ATOM 104 N ALA A 14 42.461 4.769 18.150 1.00 21.33 N +ATOM 105 CA ALA A 14 42.464 5.614 16.961 1.00 20.05 C +ATOM 106 C ALA A 14 43.706 5.492 16.090 1.00 22.62 C +ATOM 107 O ALA A 14 44.813 5.269 16.597 1.00 22.02 O +ATOM 108 CB ALA A 14 42.298 7.061 17.372 1.00 15.35 C +ATOM 109 N ILE A 15 43.512 5.627 14.775 1.00 22.48 N +ATOM 110 CA ILE A 15 44.613 5.622 13.814 1.00 21.31 C +ATOM 111 C ILE A 15 44.682 7.065 13.336 1.00 20.05 C +ATOM 112 O ILE A 15 43.653 7.645 13.006 1.00 21.75 O +ATOM 113 CB ILE A 15 44.335 4.772 12.566 1.00 23.48 C +ATOM 114 CG1 ILE A 15 44.045 3.330 12.936 1.00 23.70 C +ATOM 115 CG2 ILE A 15 45.554 4.834 11.632 1.00 24.15 C +ATOM 116 CD1 ILE A 15 43.789 2.458 11.728 1.00 25.96 C +ATOM 117 N ILE A 16 45.864 7.663 13.356 1.00 19.76 N +ATOM 118 CA ILE A 16 46.031 9.042 12.908 1.00 23.07 C +ATOM 119 C ILE A 16 47.170 9.103 11.891 1.00 23.67 C +ATOM 120 O ILE A 16 48.307 8.732 12.196 1.00 24.33 O +ATOM 121 CB ILE A 16 46.338 9.993 14.094 1.00 23.74 C +ATOM 122 CG1 ILE A 16 45.271 9.810 15.182 1.00 25.36 C +ATOM 123 CG2 ILE A 16 46.366 11.443 13.621 1.00 20.50 C +ATOM 124 CD1 ILE A 16 45.528 10.541 16.436 1.00 28.63 C +ATOM 125 N THR A 17 46.839 9.505 10.666 1.00 22.47 N +ATOM 126 CA THR A 17 47.814 9.611 9.586 1.00 19.17 C +ATOM 127 C THR A 17 48.455 10.982 9.602 1.00 18.77 C +ATOM 128 O THR A 17 47.827 11.956 10.013 1.00 20.48 O +ATOM 129 CB THR A 17 47.150 9.355 8.223 1.00 19.32 C +ATOM 130 OG1 THR A 17 46.137 10.340 7.983 1.00 19.44 O +ATOM 131 CG2 THR A 17 46.521 7.981 8.206 1.00 17.31 C +ATOM 132 N GLY A 18 49.701 11.059 9.145 1.00 21.07 N +ATOM 133 CA GLY A 18 50.434 12.319 9.140 1.00 22.03 C +ATOM 134 C GLY A 18 50.574 12.918 10.537 1.00 23.05 C +ATOM 135 O GLY A 18 50.624 14.147 10.709 1.00 23.97 O +ATOM 136 N ALA A 19 50.677 12.041 11.533 1.00 25.24 N +ATOM 137 CA ALA A 19 50.773 12.439 12.935 1.00 26.55 C +ATOM 138 C ALA A 19 52.172 12.801 13.423 1.00 27.68 C +ATOM 139 O ALA A 19 52.349 13.149 14.585 1.00 28.70 O +ATOM 140 CB ALA A 19 50.182 11.346 13.809 1.00 26.25 C +ATOM 141 N GLY A 20 53.154 12.761 12.529 1.00 27.74 N +ATOM 142 CA GLY A 20 54.521 13.081 12.903 1.00 25.82 C +ATOM 143 C GLY A 20 54.782 14.547 13.196 1.00 26.12 C +ATOM 144 O GLY A 20 55.813 14.894 13.792 1.00 26.41 O +ATOM 145 N ALA A 21 53.865 15.414 12.772 1.00 24.84 N +ATOM 146 CA ALA A 21 54.019 16.846 12.992 1.00 23.83 C +ATOM 147 C ALA A 21 52.746 17.652 12.755 1.00 23.16 C +ATOM 148 O ALA A 21 51.706 17.113 12.359 1.00 22.54 O +ATOM 149 CB ALA A 21 55.157 17.396 12.138 1.00 22.85 C +ATOM 150 N GLY A 22 52.842 18.940 13.078 1.00 23.06 N +ATOM 151 CA GLY A 22 51.747 19.879 12.908 1.00 23.61 C +ATOM 152 C GLY A 22 50.436 19.428 13.493 1.00 24.21 C +ATOM 153 O GLY A 22 50.399 18.826 14.566 1.00 24.77 O +ATOM 154 N ILE A 23 49.363 19.693 12.759 1.00 22.49 N +ATOM 155 CA ILE A 23 48.013 19.331 13.164 1.00 21.86 C +ATOM 156 C ILE A 23 47.888 17.840 13.549 1.00 23.22 C +ATOM 157 O ILE A 23 47.277 17.508 14.574 1.00 25.24 O +ATOM 158 CB ILE A 23 47.013 19.665 12.029 1.00 20.49 C +ATOM 159 CG1 ILE A 23 47.009 21.166 11.745 1.00 22.88 C +ATOM 160 CG2 ILE A 23 45.633 19.173 12.365 1.00 20.50 C +ATOM 161 CD1 ILE A 23 46.183 21.553 10.513 1.00 23.00 C +ATOM 162 N GLY A 24 48.479 16.950 12.754 1.00 21.46 N +ATOM 163 CA GLY A 24 48.387 15.528 13.036 1.00 20.86 C +ATOM 164 C GLY A 24 48.970 15.164 14.388 1.00 22.41 C +ATOM 165 O GLY A 24 48.376 14.394 15.144 1.00 20.74 O +ATOM 166 N LYS A 25 50.127 15.737 14.702 1.00 24.12 N +ATOM 167 CA LYS A 25 50.789 15.482 15.982 1.00 27.88 C +ATOM 168 C LYS A 25 49.922 15.946 17.166 1.00 27.92 C +ATOM 169 O LYS A 25 49.712 15.197 18.130 1.00 27.91 O +ATOM 170 CB LYS A 25 52.150 16.187 16.023 1.00 28.45 C +ATOM 171 CG LYS A 25 52.922 16.001 17.323 1.00 28.60 C +ATOM 172 CD LYS A 25 54.137 16.893 17.327 1.00 29.16 C +ATOM 173 CE LYS A 25 55.003 16.636 18.538 1.00 33.32 C +ATOM 174 NZ LYS A 25 56.256 17.451 18.475 1.00 36.46 N +ATOM 175 N GLU A 26 49.407 17.169 17.073 1.00 26.69 N +ATOM 176 CA GLU A 26 48.574 17.730 18.124 1.00 26.24 C +ATOM 177 C GLU A 26 47.332 16.891 18.358 1.00 25.69 C +ATOM 178 O GLU A 26 46.891 16.730 19.490 1.00 24.18 O +ATOM 179 CB GLU A 26 48.171 19.155 17.789 1.00 31.06 C +ATOM 180 CG GLU A 26 47.738 19.932 18.998 1.00 38.45 C +ATOM 181 CD GLU A 26 48.832 19.946 20.063 1.00 45.52 C +ATOM 182 OE1 GLU A 26 49.842 20.667 19.883 1.00 46.76 O +ATOM 183 OE2 GLU A 26 48.687 19.208 21.065 1.00 50.66 O +ATOM 184 N ILE A 27 46.745 16.379 17.285 1.00 23.26 N +ATOM 185 CA ILE A 27 45.570 15.542 17.420 1.00 21.66 C +ATOM 186 C ILE A 27 45.960 14.249 18.141 1.00 20.67 C +ATOM 187 O ILE A 27 45.247 13.792 19.032 1.00 20.04 O +ATOM 188 CB ILE A 27 44.928 15.217 16.042 1.00 21.51 C +ATOM 189 CG1 ILE A 27 44.324 16.484 15.431 1.00 20.70 C +ATOM 190 CG2 ILE A 27 43.825 14.162 16.194 1.00 18.39 C +ATOM 191 CD1 ILE A 27 43.740 16.274 14.031 1.00 23.19 C +ATOM 192 N ALA A 28 47.105 13.682 17.787 1.00 19.90 N +ATOM 193 CA ALA A 28 47.565 12.446 18.406 1.00 19.84 C +ATOM 194 C ALA A 28 47.772 12.614 19.924 1.00 21.63 C +ATOM 195 O ALA A 28 47.298 11.801 20.719 1.00 20.78 O +ATOM 196 CB ALA A 28 48.859 11.980 17.739 1.00 17.42 C +ATOM 197 N ILE A 29 48.442 13.692 20.315 1.00 22.71 N +ATOM 198 CA ILE A 29 48.713 13.963 21.722 1.00 23.47 C +ATOM 199 C ILE A 29 47.427 14.275 22.472 1.00 23.69 C +ATOM 200 O ILE A 29 47.198 13.731 23.552 1.00 26.28 O +ATOM 201 CB ILE A 29 49.733 15.104 21.880 1.00 23.40 C +ATOM 202 CG1 ILE A 29 51.102 14.629 21.406 1.00 24.13 C +ATOM 203 CG2 ILE A 29 49.821 15.576 23.331 1.00 23.58 C +ATOM 204 CD1 ILE A 29 52.083 15.758 21.201 1.00 27.91 C +ATOM 205 N THR A 30 46.577 15.119 21.898 1.00 21.99 N +ATOM 206 CA THR A 30 45.314 15.460 22.526 1.00 20.52 C +ATOM 207 C THR A 30 44.430 14.225 22.722 1.00 22.41 C +ATOM 208 O THR A 30 43.829 14.065 23.781 1.00 24.16 O +ATOM 209 CB THR A 30 44.562 16.528 21.726 1.00 20.11 C +ATOM 210 OG1 THR A 30 45.279 17.769 21.804 1.00 20.31 O +ATOM 211 CG2 THR A 30 43.160 16.715 22.264 1.00 22.15 C +ATOM 212 N PHE A 31 44.386 13.331 21.735 1.00 20.82 N +ATOM 213 CA PHE A 31 43.574 12.114 21.828 1.00 20.64 C +ATOM 214 C PHE A 31 44.110 11.124 22.877 1.00 21.80 C +ATOM 215 O PHE A 31 43.330 10.477 23.584 1.00 20.12 O +ATOM 216 CB PHE A 31 43.484 11.401 20.462 1.00 21.50 C +ATOM 217 CG PHE A 31 42.387 11.926 19.546 1.00 19.44 C +ATOM 218 CD1 PHE A 31 41.926 13.234 19.646 1.00 19.19 C +ATOM 219 CD2 PHE A 31 41.828 11.096 18.570 1.00 19.67 C +ATOM 220 CE1 PHE A 31 40.925 13.711 18.787 1.00 20.01 C +ATOM 221 CE2 PHE A 31 40.830 11.561 17.709 1.00 18.19 C +ATOM 222 CZ PHE A 31 40.377 12.869 17.817 1.00 17.95 C +ATOM 223 N ALA A 32 45.427 10.937 22.898 1.00 22.41 N +ATOM 224 CA ALA A 32 46.072 10.033 23.858 1.00 23.92 C +ATOM 225 C ALA A 32 45.805 10.529 25.273 1.00 23.02 C +ATOM 226 O ALA A 32 45.392 9.760 26.137 1.00 22.86 O +ATOM 227 CB ALA A 32 47.572 9.969 23.610 1.00 20.67 C +ATOM 228 N THR A 33 45.979 11.831 25.482 1.00 22.89 N +ATOM 229 CA THR A 33 45.756 12.421 26.786 1.00 23.86 C +ATOM 230 C THR A 33 44.279 12.575 27.172 1.00 24.99 C +ATOM 231 O THR A 33 43.970 13.044 28.265 1.00 27.99 O +ATOM 232 CB THR A 33 46.537 13.743 26.961 1.00 23.87 C +ATOM 233 OG1 THR A 33 46.056 14.730 26.046 1.00 27.68 O +ATOM 234 CG2 THR A 33 48.022 13.509 26.741 1.00 22.30 C +ATOM 235 N ALA A 34 43.369 12.188 26.278 1.00 23.58 N +ATOM 236 CA ALA A 34 41.934 12.233 26.551 1.00 19.92 C +ATOM 237 C ALA A 34 41.477 10.789 26.710 1.00 19.68 C +ATOM 238 O ALA A 34 40.277 10.498 26.760 1.00 21.21 O +ATOM 239 CB ALA A 34 41.172 12.924 25.427 1.00 20.72 C +ATOM 240 N GLY A 35 42.449 9.878 26.743 1.00 21.27 N +ATOM 241 CA GLY A 35 42.147 8.475 26.953 1.00 21.09 C +ATOM 242 C GLY A 35 42.282 7.443 25.858 1.00 23.31 C +ATOM 243 O GLY A 35 42.130 6.259 26.141 1.00 23.07 O +ATOM 244 N ALA A 36 42.570 7.847 24.624 1.00 25.61 N +ATOM 245 CA ALA A 36 42.667 6.870 23.538 1.00 25.85 C +ATOM 246 C ALA A 36 44.055 6.277 23.315 1.00 25.35 C +ATOM 247 O ALA A 36 45.067 6.923 23.601 1.00 26.31 O +ATOM 248 CB ALA A 36 42.153 7.485 22.226 1.00 22.48 C +ATOM 249 N SER A 37 44.078 5.023 22.863 1.00 25.66 N +ATOM 250 CA SER A 37 45.316 4.331 22.492 1.00 27.50 C +ATOM 251 C SER A 37 45.502 4.808 21.048 1.00 25.98 C +ATOM 252 O SER A 37 44.575 4.731 20.242 1.00 25.26 O +ATOM 253 CB SER A 37 45.145 2.804 22.509 1.00 28.61 C +ATOM 254 OG SER A 37 45.038 2.305 23.829 1.00 33.00 O +ATOM 255 N VAL A 38 46.690 5.268 20.710 1.00 26.33 N +ATOM 256 CA VAL A 38 46.907 5.818 19.385 1.00 28.14 C +ATOM 257 C VAL A 38 47.962 5.146 18.514 1.00 28.54 C +ATOM 258 O VAL A 38 48.959 4.623 19.021 1.00 28.03 O +ATOM 259 CB VAL A 38 47.245 7.332 19.529 1.00 27.89 C +ATOM 260 CG1 VAL A 38 47.744 7.908 18.236 1.00 31.19 C +ATOM 261 CG2 VAL A 38 46.018 8.093 19.988 1.00 26.78 C +ATOM 262 N VAL A 39 47.661 5.035 17.218 1.00 28.16 N +ATOM 263 CA VAL A 39 48.635 4.539 16.254 1.00 26.21 C +ATOM 264 C VAL A 39 48.975 5.794 15.470 1.00 26.68 C +ATOM 265 O VAL A 39 48.099 6.433 14.881 1.00 25.90 O +ATOM 266 CB VAL A 39 48.122 3.469 15.280 1.00 24.30 C +ATOM 267 CG1 VAL A 39 49.122 3.311 14.139 1.00 24.31 C +ATOM 268 CG2 VAL A 39 48.007 2.143 15.980 1.00 25.49 C +ATOM 269 N VAL A 40 50.236 6.189 15.584 1.00 27.98 N +ATOM 270 CA VAL A 40 50.805 7.360 14.936 1.00 30.12 C +ATOM 271 C VAL A 40 51.457 6.938 13.612 1.00 30.95 C +ATOM 272 O VAL A 40 52.467 6.232 13.621 1.00 31.47 O +ATOM 273 CB VAL A 40 51.894 7.985 15.864 1.00 30.60 C +ATOM 274 CG1 VAL A 40 52.694 9.034 15.143 1.00 31.66 C +ATOM 275 CG2 VAL A 40 51.250 8.583 17.089 1.00 32.15 C +ATOM 276 N SER A 41 50.852 7.292 12.482 1.00 29.63 N +ATOM 277 CA SER A 41 51.465 6.951 11.207 1.00 29.97 C +ATOM 278 C SER A 41 51.985 8.214 10.527 1.00 29.06 C +ATOM 279 O SER A 41 51.460 9.311 10.743 1.00 30.34 O +ATOM 280 CB SER A 41 50.530 6.132 10.294 1.00 31.71 C +ATOM 281 OG SER A 41 49.323 6.805 9.976 1.00 38.60 O +ATOM 282 N ASP A 42 53.089 8.070 9.807 1.00 27.03 N +ATOM 283 CA ASP A 42 53.707 9.178 9.108 1.00 26.87 C +ATOM 284 C ASP A 42 54.703 8.562 8.154 1.00 29.66 C +ATOM 285 O ASP A 42 55.141 7.426 8.337 1.00 28.89 O +ATOM 286 CB ASP A 42 54.435 10.097 10.084 1.00 22.88 C +ATOM 287 CG ASP A 42 54.649 11.475 9.536 1.00 23.49 C +ATOM 288 OD1 ASP A 42 55.626 11.699 8.811 1.00 25.77 O +ATOM 289 OD2 ASP A 42 53.850 12.375 9.833 1.00 22.84 O +ATOM 290 N ILE A 43 55.007 9.297 7.096 1.00 32.22 N +ATOM 291 CA ILE A 43 55.962 8.844 6.105 1.00 34.71 C +ATOM 292 C ILE A 43 57.367 9.008 6.700 1.00 36.02 C +ATOM 293 O ILE A 43 58.282 8.250 6.393 1.00 37.35 O +ATOM 294 CB ILE A 43 55.777 9.647 4.792 1.00 35.29 C +ATOM 295 CG1 ILE A 43 56.385 8.898 3.620 1.00 36.61 C +ATOM 296 CG2 ILE A 43 56.324 11.063 4.926 1.00 33.94 C +ATOM 297 CD1 ILE A 43 56.094 9.555 2.291 1.00 40.78 C +ATOM 298 N ASN A 44 57.505 9.974 7.601 1.00 37.48 N +ATOM 299 CA ASN A 44 58.765 10.249 8.279 1.00 39.95 C +ATOM 300 C ASN A 44 58.824 9.464 9.595 1.00 40.91 C +ATOM 301 O ASN A 44 58.299 9.908 10.620 1.00 39.81 O +ATOM 302 CB ASN A 44 58.898 11.748 8.553 1.00 41.07 C +ATOM 303 CG ASN A 44 60.206 12.108 9.303 1.00 44.74 C +ATOM 304 OD1 ASN A 44 60.849 11.249 9.922 1.00 45.55 O +ATOM 305 ND2 ASN A 44 60.575 13.386 9.260 1.00 44.46 N +ATOM 306 N ALA A 45 59.497 8.318 9.558 1.00 42.64 N +ATOM 307 CA ALA A 45 59.630 7.438 10.717 1.00 44.85 C +ATOM 308 C ALA A 45 60.160 8.092 11.992 1.00 44.70 C +ATOM 309 O ALA A 45 59.660 7.817 13.086 1.00 44.09 O +ATOM 310 CB ALA A 45 60.487 6.233 10.358 1.00 46.76 C +ATOM 311 N ASP A 46 61.163 8.955 11.855 1.00 44.53 N +ATOM 312 CA ASP A 46 61.749 9.619 13.012 1.00 44.52 C +ATOM 313 C ASP A 46 60.746 10.473 13.735 1.00 42.68 C +ATOM 314 O ASP A 46 60.731 10.505 14.964 1.00 43.42 O +ATOM 315 CB ASP A 46 62.946 10.473 12.613 1.00 47.74 C +ATOM 316 CG ASP A 46 64.151 9.641 12.227 1.00 53.49 C +ATOM 317 OD1 ASP A 46 64.203 8.436 12.578 1.00 54.13 O +ATOM 318 OD2 ASP A 46 65.055 10.198 11.568 1.00 58.00 O +ATOM 319 N ALA A 47 59.909 11.163 12.970 1.00 40.07 N +ATOM 320 CA ALA A 47 58.888 12.021 13.542 1.00 36.06 C +ATOM 321 C ALA A 47 57.843 11.173 14.240 1.00 33.25 C +ATOM 322 O ALA A 47 57.414 11.505 15.335 1.00 30.88 O +ATOM 323 CB ALA A 47 58.242 12.872 12.463 1.00 38.36 C +ATOM 324 N ALA A 48 57.459 10.062 13.624 1.00 31.96 N +ATOM 325 CA ALA A 48 56.454 9.183 14.217 1.00 34.14 C +ATOM 326 C ALA A 48 56.941 8.653 15.568 1.00 35.74 C +ATOM 327 O ALA A 48 56.214 8.702 16.557 1.00 34.73 O +ATOM 328 CB ALA A 48 56.109 8.029 13.272 1.00 31.12 C +ATOM 329 N ASN A 49 58.188 8.197 15.617 1.00 37.95 N +ATOM 330 CA ASN A 49 58.765 7.672 16.852 1.00 39.15 C +ATOM 331 C ASN A 49 58.842 8.715 17.952 1.00 39.75 C +ATOM 332 O ASN A 49 58.518 8.433 19.112 1.00 39.99 O +ATOM 333 CB ASN A 49 60.140 7.076 16.590 1.00 40.79 C +ATOM 334 CG ASN A 49 60.059 5.732 15.960 1.00 42.54 C +ATOM 335 OD1 ASN A 49 59.062 5.028 16.111 1.00 42.88 O +ATOM 336 ND2 ASN A 49 61.101 5.352 15.234 1.00 46.64 N +ATOM 337 N HIS A 50 59.257 9.922 17.590 1.00 39.96 N +ATOM 338 CA HIS A 50 59.344 11.013 18.547 1.00 42.27 C +ATOM 339 C HIS A 50 57.978 11.274 19.205 1.00 40.83 C +ATOM 340 O HIS A 50 57.877 11.406 20.429 1.00 40.08 O +ATOM 341 CB HIS A 50 59.850 12.281 17.855 1.00 49.09 C +ATOM 342 CG HIS A 50 59.511 13.541 18.587 1.00 59.01 C +ATOM 343 ND1 HIS A 50 60.352 14.109 19.523 1.00 64.06 N +ATOM 344 CD2 HIS A 50 58.406 14.327 18.549 1.00 63.19 C +ATOM 345 CE1 HIS A 50 59.778 15.186 20.030 1.00 66.60 C +ATOM 346 NE2 HIS A 50 58.596 15.341 19.456 1.00 66.68 N +ATOM 347 N VAL A 51 56.940 11.393 18.386 1.00 37.74 N +ATOM 348 CA VAL A 51 55.605 11.637 18.897 1.00 33.96 C +ATOM 349 C VAL A 51 55.217 10.506 19.841 1.00 33.33 C +ATOM 350 O VAL A 51 54.706 10.753 20.928 1.00 32.55 O +ATOM 351 CB VAL A 51 54.586 11.799 17.740 1.00 32.81 C +ATOM 352 CG1 VAL A 51 53.162 11.875 18.267 1.00 29.14 C +ATOM 353 CG2 VAL A 51 54.901 13.069 16.979 1.00 30.91 C +ATOM 354 N VAL A 52 55.525 9.274 19.465 1.00 32.79 N +ATOM 355 CA VAL A 52 55.199 8.144 20.313 1.00 35.09 C +ATOM 356 C VAL A 52 55.867 8.270 21.686 1.00 37.23 C +ATOM 357 O VAL A 52 55.244 7.977 22.704 1.00 37.37 O +ATOM 358 CB VAL A 52 55.556 6.804 19.643 1.00 35.32 C +ATOM 359 CG1 VAL A 52 55.391 5.652 20.627 1.00 34.40 C +ATOM 360 CG2 VAL A 52 54.647 6.575 18.448 1.00 34.72 C +ATOM 361 N ASP A 53 57.103 8.758 21.723 1.00 38.91 N +ATOM 362 CA ASP A 53 57.807 8.932 22.995 1.00 42.82 C +ATOM 363 C ASP A 53 57.134 10.002 23.825 1.00 42.75 C +ATOM 364 O ASP A 53 56.871 9.797 25.009 1.00 42.25 O +ATOM 365 CB ASP A 53 59.272 9.306 22.775 1.00 46.67 C +ATOM 366 CG ASP A 53 60.052 8.205 22.065 1.00 53.51 C +ATOM 367 OD1 ASP A 53 59.587 7.031 22.062 1.00 55.76 O +ATOM 368 OD2 ASP A 53 61.126 8.522 21.501 1.00 56.23 O +ATOM 369 N GLU A 54 56.839 11.133 23.195 1.00 42.47 N +ATOM 370 CA GLU A 54 56.173 12.237 23.870 1.00 42.72 C +ATOM 371 C GLU A 54 54.873 11.779 24.532 1.00 41.04 C +ATOM 372 O GLU A 54 54.517 12.242 25.617 1.00 40.76 O +ATOM 373 CB GLU A 54 55.828 13.330 22.871 1.00 45.43 C +ATOM 374 CG GLU A 54 56.907 14.330 22.607 1.00 52.19 C +ATOM 375 CD GLU A 54 56.318 15.737 22.380 1.00 57.24 C +ATOM 376 OE1 GLU A 54 55.407 16.125 23.157 1.00 59.34 O +ATOM 377 OE2 GLU A 54 56.762 16.440 21.437 1.00 58.72 O +ATOM 378 N ILE A 55 54.151 10.897 23.851 1.00 38.23 N +ATOM 379 CA ILE A 55 52.887 10.390 24.356 1.00 36.95 C +ATOM 380 C ILE A 55 53.104 9.464 25.540 1.00 39.29 C +ATOM 381 O ILE A 55 52.478 9.640 26.582 1.00 39.88 O +ATOM 382 CB ILE A 55 52.066 9.704 23.233 1.00 33.06 C +ATOM 383 CG1 ILE A 55 51.457 10.782 22.326 1.00 31.25 C +ATOM 384 CG2 ILE A 55 50.981 8.812 23.810 1.00 27.03 C +ATOM 385 CD1 ILE A 55 50.808 10.251 21.063 1.00 27.44 C +ATOM 386 N GLN A 56 54.005 8.502 25.397 1.00 40.49 N +ATOM 387 CA GLN A 56 54.285 7.574 26.484 1.00 43.52 C +ATOM 388 C GLN A 56 54.716 8.296 27.753 1.00 44.35 C +ATOM 389 O GLN A 56 54.306 7.925 28.848 1.00 44.50 O +ATOM 390 CB GLN A 56 55.363 6.596 26.075 1.00 44.57 C +ATOM 391 CG GLN A 56 54.929 5.633 25.017 1.00 49.72 C +ATOM 392 CD GLN A 56 56.045 4.693 24.626 1.00 54.76 C +ATOM 393 OE1 GLN A 56 55.793 3.576 24.169 1.00 57.57 O +ATOM 394 NE2 GLN A 56 57.297 5.131 24.814 1.00 56.72 N +ATOM 395 N GLN A 57 55.549 9.319 27.605 1.00 45.52 N +ATOM 396 CA GLN A 57 56.014 10.096 28.747 1.00 49.34 C +ATOM 397 C GLN A 57 54.821 10.764 29.425 1.00 49.37 C +ATOM 398 O GLN A 57 54.774 10.889 30.645 1.00 50.49 O +ATOM 399 CB GLN A 57 57.034 11.141 28.300 1.00 52.65 C +ATOM 400 CG GLN A 57 58.342 10.532 27.809 1.00 62.38 C +ATOM 401 CD GLN A 57 59.263 11.558 27.094 1.00 68.87 C +ATOM 402 OE1 GLN A 57 59.378 12.713 27.518 1.00 72.75 O +ATOM 403 NE2 GLN A 57 59.915 11.122 26.011 1.00 71.64 N +ATOM 404 N LEU A 58 53.848 11.173 28.620 1.00 48.91 N +ATOM 405 CA LEU A 58 52.631 11.797 29.121 1.00 47.29 C +ATOM 406 C LEU A 58 51.746 10.710 29.739 1.00 45.95 C +ATOM 407 O LEU A 58 50.636 10.981 30.195 1.00 45.71 O +ATOM 408 CB LEU A 58 51.888 12.484 27.968 1.00 49.54 C +ATOM 409 CG LEU A 58 52.164 13.960 27.644 1.00 53.31 C +ATOM 410 CD1 LEU A 58 53.645 14.299 27.750 1.00 56.57 C +ATOM 411 CD2 LEU A 58 51.627 14.298 26.253 1.00 53.74 C +ATOM 412 N GLY A 59 52.248 9.479 29.740 1.00 44.08 N +ATOM 413 CA GLY A 59 51.502 8.361 30.283 1.00 46.08 C +ATOM 414 C GLY A 59 50.478 7.810 29.306 1.00 46.79 C +ATOM 415 O GLY A 59 49.484 7.205 29.716 1.00 47.17 O +ATOM 416 N GLY A 60 50.727 8.004 28.012 1.00 46.78 N +ATOM 417 CA GLY A 60 49.808 7.530 26.994 1.00 45.08 C +ATOM 418 C GLY A 60 50.223 6.219 26.368 1.00 44.47 C +ATOM 419 O GLY A 60 51.362 5.769 26.520 1.00 43.78 O +ATOM 420 N GLN A 61 49.299 5.641 25.613 1.00 45.23 N +ATOM 421 CA GLN A 61 49.498 4.365 24.927 1.00 45.93 C +ATOM 422 C GLN A 61 49.582 4.636 23.406 1.00 43.44 C +ATOM 423 O GLN A 61 48.606 5.065 22.798 1.00 41.14 O +ATOM 424 CB GLN A 61 48.298 3.474 25.260 1.00 50.84 C +ATOM 425 CG GLN A 61 48.628 2.052 25.624 1.00 60.67 C +ATOM 426 CD GLN A 61 48.956 1.240 24.429 1.00 66.71 C +ATOM 427 OE1 GLN A 61 50.104 1.227 23.970 1.00 70.25 O +ATOM 428 NE2 GLN A 61 47.947 0.562 23.877 1.00 69.17 N +ATOM 429 N ALA A 62 50.729 4.376 22.789 1.00 42.12 N +ATOM 430 CA ALA A 62 50.882 4.653 21.364 1.00 41.93 C +ATOM 431 C ALA A 62 51.883 3.760 20.642 1.00 43.07 C +ATOM 432 O ALA A 62 52.792 3.210 21.255 1.00 43.49 O +ATOM 433 CB ALA A 62 51.263 6.116 21.165 1.00 38.32 C +ATOM 434 N PHE A 63 51.707 3.636 19.327 1.00 43.40 N +ATOM 435 CA PHE A 63 52.579 2.831 18.468 1.00 42.68 C +ATOM 436 C PHE A 63 52.860 3.613 17.183 1.00 42.87 C +ATOM 437 O PHE A 63 52.044 4.428 16.760 1.00 41.31 O +ATOM 438 CB PHE A 63 51.901 1.514 18.122 1.00 42.44 C +ATOM 439 CG PHE A 63 51.332 0.812 19.308 1.00 45.85 C +ATOM 440 CD1 PHE A 63 50.092 1.189 19.825 1.00 48.38 C +ATOM 441 CD2 PHE A 63 52.031 -0.217 19.922 1.00 47.33 C +ATOM 442 CE1 PHE A 63 49.556 0.552 20.937 1.00 48.47 C +ATOM 443 CE2 PHE A 63 51.507 -0.866 21.038 1.00 48.21 C +ATOM 444 CZ PHE A 63 50.267 -0.481 21.546 1.00 49.10 C +ATOM 445 N ALA A 64 54.010 3.375 16.567 1.00 43.55 N +ATOM 446 CA ALA A 64 54.367 4.085 15.344 1.00 44.45 C +ATOM 447 C ALA A 64 54.273 3.204 14.109 1.00 45.15 C +ATOM 448 O ALA A 64 54.504 1.998 14.169 1.00 43.36 O +ATOM 449 CB ALA A 64 55.759 4.674 15.460 1.00 45.08 C +ATOM 450 N CYS A 65 53.943 3.822 12.984 1.00 47.42 N +ATOM 451 CA CYS A 65 53.816 3.103 11.726 1.00 49.84 C +ATOM 452 C CYS A 65 54.270 3.985 10.569 1.00 49.94 C +ATOM 453 O CYS A 65 53.693 5.041 10.326 1.00 49.51 O +ATOM 454 CB CYS A 65 52.365 2.676 11.513 1.00 50.40 C +ATOM 455 SG CYS A 65 52.144 1.544 10.137 1.00 53.76 S +ATOM 456 N ARG A 66 55.346 3.583 9.899 1.00 51.20 N +ATOM 457 CA ARG A 66 55.857 4.336 8.763 1.00 52.63 C +ATOM 458 C ARG A 66 54.971 3.976 7.571 1.00 50.91 C +ATOM 459 O ARG A 66 55.198 2.970 6.893 1.00 52.10 O +ATOM 460 CB ARG A 66 57.330 3.985 8.504 1.00 56.93 C +ATOM 461 CG ARG A 66 57.993 4.766 7.363 1.00 64.91 C +ATOM 462 CD ARG A 66 57.894 4.013 6.030 1.00 71.23 C +ATOM 463 NE ARG A 66 58.287 4.831 4.882 1.00 75.74 N +ATOM 464 CZ ARG A 66 57.441 5.269 3.950 1.00 77.56 C +ATOM 465 NH1 ARG A 66 56.149 4.976 4.025 1.00 78.38 N +ATOM 466 NH2 ARG A 66 57.887 6.005 2.939 1.00 79.43 N +ATOM 467 N CYS A 67 53.918 4.762 7.376 1.00 47.36 N +ATOM 468 CA CYS A 67 52.978 4.541 6.290 1.00 43.88 C +ATOM 469 C CYS A 67 52.919 5.719 5.352 1.00 41.04 C +ATOM 470 O CYS A 67 52.881 6.876 5.779 1.00 40.44 O +ATOM 471 CB CYS A 67 51.563 4.284 6.822 1.00 46.89 C +ATOM 472 SG CYS A 67 50.230 4.417 5.552 1.00 53.78 S +ATOM 473 N ASP A 68 52.941 5.419 4.062 1.00 36.24 N +ATOM 474 CA ASP A 68 52.824 6.445 3.054 1.00 31.95 C +ATOM 475 C ASP A 68 51.379 6.253 2.653 1.00 28.02 C +ATOM 476 O ASP A 68 51.004 5.173 2.210 1.00 26.80 O +ATOM 477 CB ASP A 68 53.740 6.137 1.879 1.00 34.45 C +ATOM 478 CG ASP A 68 53.758 7.231 0.859 1.00 36.45 C +ATOM 479 OD1 ASP A 68 52.830 8.063 0.838 1.00 36.06 O +ATOM 480 OD2 ASP A 68 54.712 7.268 0.062 1.00 40.88 O +ATOM 481 N ILE A 69 50.553 7.265 2.861 1.00 26.23 N +ATOM 482 CA ILE A 69 49.138 7.146 2.514 1.00 29.03 C +ATOM 483 C ILE A 69 48.880 6.965 1.011 1.00 30.86 C +ATOM 484 O ILE A 69 47.857 6.420 0.622 1.00 30.58 O +ATOM 485 CB ILE A 69 48.299 8.351 3.033 1.00 28.18 C +ATOM 486 CG1 ILE A 69 48.818 9.671 2.443 1.00 27.24 C +ATOM 487 CG2 ILE A 69 48.338 8.387 4.547 1.00 25.54 C +ATOM 488 CD1 ILE A 69 47.829 10.822 2.489 1.00 26.03 C +ATOM 489 N THR A 70 49.809 7.416 0.171 1.00 32.19 N +ATOM 490 CA THR A 70 49.639 7.294 -1.272 1.00 33.68 C +ATOM 491 C THR A 70 49.928 5.886 -1.827 1.00 35.66 C +ATOM 492 O THR A 70 49.990 5.700 -3.045 1.00 37.38 O +ATOM 493 CB THR A 70 50.451 8.383 -2.052 1.00 31.63 C +ATOM 494 OG1 THR A 70 51.856 8.175 -1.884 1.00 29.08 O +ATOM 495 CG2 THR A 70 50.093 9.777 -1.562 1.00 28.47 C +ATOM 496 N SER A 71 50.091 4.896 -0.947 1.00 36.21 N +ATOM 497 CA SER A 71 50.343 3.518 -1.380 1.00 36.16 C +ATOM 498 C SER A 71 49.241 2.599 -0.878 1.00 36.27 C +ATOM 499 O SER A 71 49.057 2.462 0.331 1.00 37.95 O +ATOM 500 CB SER A 71 51.690 3.014 -0.853 1.00 35.58 C +ATOM 501 OG SER A 71 51.849 1.622 -1.097 1.00 36.58 O +ATOM 502 N GLU A 72 48.523 1.956 -1.796 1.00 36.04 N +ATOM 503 CA GLU A 72 47.454 1.046 -1.413 1.00 38.69 C +ATOM 504 C GLU A 72 47.983 -0.041 -0.499 1.00 39.61 C +ATOM 505 O GLU A 72 47.329 -0.431 0.465 1.00 38.94 O +ATOM 506 CB GLU A 72 46.834 0.375 -2.633 1.00 39.85 C +ATOM 507 CG GLU A 72 45.880 1.239 -3.428 1.00 46.71 C +ATOM 508 CD GLU A 72 45.138 0.441 -4.526 1.00 51.51 C +ATOM 509 OE1 GLU A 72 45.071 -0.810 -4.430 1.00 54.78 O +ATOM 510 OE2 GLU A 72 44.626 1.071 -5.476 1.00 52.70 O +ATOM 511 N GLN A 73 49.189 -0.502 -0.793 1.00 40.49 N +ATOM 512 CA GLN A 73 49.817 -1.567 -0.026 1.00 43.23 C +ATOM 513 C GLN A 73 50.156 -1.134 1.392 1.00 40.93 C +ATOM 514 O GLN A 73 49.968 -1.897 2.335 1.00 40.17 O +ATOM 515 CB GLN A 73 51.074 -2.070 -0.734 1.00 50.19 C +ATOM 516 CG GLN A 73 50.836 -2.556 -2.167 1.00 61.60 C +ATOM 517 CD GLN A 73 50.470 -1.396 -3.164 1.00 68.34 C +ATOM 518 OE1 GLN A 73 50.976 -0.267 -3.044 1.00 71.49 O +ATOM 519 NE2 GLN A 73 49.574 -1.686 -4.113 1.00 70.87 N +ATOM 520 N GLU A 74 50.672 0.078 1.546 1.00 38.05 N +ATOM 521 CA GLU A 74 51.006 0.566 2.871 1.00 36.62 C +ATOM 522 C GLU A 74 49.763 0.941 3.668 1.00 34.81 C +ATOM 523 O GLU A 74 49.789 0.952 4.894 1.00 34.63 O +ATOM 524 CB GLU A 74 51.982 1.730 2.791 1.00 37.38 C +ATOM 525 CG GLU A 74 53.342 1.292 2.303 1.00 44.53 C +ATOM 526 CD GLU A 74 54.465 2.219 2.733 1.00 48.87 C +ATOM 527 OE1 GLU A 74 54.388 2.797 3.839 1.00 52.47 O +ATOM 528 OE2 GLU A 74 55.442 2.352 1.969 1.00 53.22 O +ATOM 529 N LEU A 75 48.663 1.217 2.981 1.00 32.93 N +ATOM 530 CA LEU A 75 47.434 1.557 3.678 1.00 31.96 C +ATOM 531 C LEU A 75 46.834 0.314 4.332 1.00 31.72 C +ATOM 532 O LEU A 75 46.411 0.362 5.494 1.00 31.01 O +ATOM 533 CB LEU A 75 46.412 2.209 2.738 1.00 29.95 C +ATOM 534 CG LEU A 75 46.660 3.640 2.247 1.00 29.54 C +ATOM 535 CD1 LEU A 75 45.606 3.985 1.209 1.00 29.35 C +ATOM 536 CD2 LEU A 75 46.614 4.632 3.386 1.00 27.57 C +ATOM 537 N SER A 76 46.797 -0.806 3.617 1.00 29.51 N +ATOM 538 CA SER A 76 46.230 -2.001 4.226 1.00 30.92 C +ATOM 539 C SER A 76 47.186 -2.532 5.296 1.00 29.37 C +ATOM 540 O SER A 76 46.771 -3.209 6.234 1.00 29.47 O +ATOM 541 CB SER A 76 45.909 -3.069 3.186 1.00 29.63 C +ATOM 542 OG SER A 76 47.088 -3.478 2.543 1.00 35.64 O +ATOM 543 N ALA A 77 48.466 -2.212 5.156 1.00 28.90 N +ATOM 544 CA ALA A 77 49.461 -2.624 6.133 1.00 29.70 C +ATOM 545 C ALA A 77 49.174 -1.860 7.421 1.00 30.34 C +ATOM 546 O ALA A 77 49.211 -2.440 8.508 1.00 31.39 O +ATOM 547 CB ALA A 77 50.872 -2.304 5.638 1.00 30.29 C +ATOM 548 N LEU A 78 48.893 -0.562 7.281 1.00 29.55 N +ATOM 549 CA LEU A 78 48.583 0.330 8.399 1.00 29.00 C +ATOM 550 C LEU A 78 47.372 -0.238 9.084 1.00 29.36 C +ATOM 551 O LEU A 78 47.339 -0.338 10.310 1.00 30.92 O +ATOM 552 CB LEU A 78 48.233 1.737 7.895 1.00 28.94 C +ATOM 553 CG LEU A 78 48.393 3.014 8.737 1.00 28.96 C +ATOM 554 CD1 LEU A 78 47.311 3.994 8.341 1.00 26.21 C +ATOM 555 CD2 LEU A 78 48.319 2.748 10.215 1.00 27.00 C +ATOM 556 N ALA A 79 46.380 -0.618 8.285 1.00 28.78 N +ATOM 557 CA ALA A 79 45.149 -1.183 8.822 1.00 30.88 C +ATOM 558 C ALA A 79 45.447 -2.450 9.629 1.00 32.15 C +ATOM 559 O ALA A 79 45.032 -2.571 10.780 1.00 31.81 O +ATOM 560 CB ALA A 79 44.143 -1.463 7.705 1.00 27.49 C +ATOM 561 N ASP A 80 46.224 -3.359 9.056 1.00 32.87 N +ATOM 562 CA ASP A 80 46.561 -4.593 9.747 1.00 35.13 C +ATOM 563 C ASP A 80 47.337 -4.368 11.033 1.00 34.15 C +ATOM 564 O ASP A 80 47.044 -4.979 12.055 1.00 34.32 O +ATOM 565 CB ASP A 80 47.341 -5.526 8.827 1.00 39.72 C +ATOM 566 CG ASP A 80 46.457 -6.173 7.772 1.00 45.74 C +ATOM 567 OD1 ASP A 80 45.212 -6.157 7.934 1.00 46.66 O +ATOM 568 OD2 ASP A 80 47.013 -6.700 6.780 1.00 51.31 O +ATOM 569 N PHE A 81 48.321 -3.482 10.976 1.00 33.56 N +ATOM 570 CA PHE A 81 49.156 -3.164 12.124 1.00 32.93 C +ATOM 571 C PHE A 81 48.333 -2.591 13.282 1.00 33.54 C +ATOM 572 O PHE A 81 48.508 -2.995 14.432 1.00 35.34 O +ATOM 573 CB PHE A 81 50.242 -2.188 11.685 1.00 32.59 C +ATOM 574 CG PHE A 81 51.014 -1.582 12.810 1.00 35.16 C +ATOM 575 CD1 PHE A 81 52.043 -2.284 13.424 1.00 35.61 C +ATOM 576 CD2 PHE A 81 50.744 -0.285 13.233 1.00 35.68 C +ATOM 577 CE1 PHE A 81 52.798 -1.700 14.446 1.00 35.10 C +ATOM 578 CE2 PHE A 81 51.492 0.307 14.253 1.00 37.58 C +ATOM 579 CZ PHE A 81 52.521 -0.403 14.859 1.00 35.93 C +ATOM 580 N ALA A 82 47.422 -1.672 12.977 1.00 31.23 N +ATOM 581 CA ALA A 82 46.592 -1.058 14.002 1.00 31.47 C +ATOM 582 C ALA A 82 45.661 -2.044 14.707 1.00 32.60 C +ATOM 583 O ALA A 82 45.547 -2.023 15.930 1.00 32.70 O +ATOM 584 CB ALA A 82 45.804 0.090 13.419 1.00 31.04 C +ATOM 585 N ILE A 83 44.974 -2.890 13.950 1.00 32.70 N +ATOM 586 CA ILE A 83 44.087 -3.862 14.570 1.00 35.27 C +ATOM 587 C ILE A 83 44.895 -4.873 15.389 1.00 36.22 C +ATOM 588 O ILE A 83 44.394 -5.414 16.365 1.00 35.92 O +ATOM 589 CB ILE A 83 43.208 -4.606 13.528 1.00 35.51 C +ATOM 590 CG1 ILE A 83 42.070 -3.711 13.056 1.00 38.32 C +ATOM 591 CG2 ILE A 83 42.565 -5.835 14.131 1.00 36.38 C +ATOM 592 CD1 ILE A 83 42.473 -2.631 12.090 1.00 41.24 C +ATOM 593 N SER A 84 46.144 -5.120 15.015 1.00 37.80 N +ATOM 594 CA SER A 84 46.959 -6.077 15.761 1.00 40.04 C +ATOM 595 C SER A 84 47.496 -5.462 17.056 1.00 40.13 C +ATOM 596 O SER A 84 47.512 -6.118 18.104 1.00 41.73 O +ATOM 597 CB SER A 84 48.119 -6.618 14.904 1.00 40.36 C +ATOM 598 OG SER A 84 49.185 -5.684 14.772 1.00 42.79 O +ATOM 599 N LYS A 85 47.961 -4.219 16.965 1.00 38.61 N +ATOM 600 CA LYS A 85 48.496 -3.507 18.113 1.00 37.74 C +ATOM 601 C LYS A 85 47.404 -3.016 19.057 1.00 37.43 C +ATOM 602 O LYS A 85 47.467 -3.252 20.259 1.00 38.50 O +ATOM 603 CB LYS A 85 49.353 -2.333 17.652 1.00 39.30 C +ATOM 604 CG LYS A 85 50.825 -2.654 17.563 1.00 44.63 C +ATOM 605 CD LYS A 85 51.054 -3.954 16.814 1.00 50.08 C +ATOM 606 CE LYS A 85 52.529 -4.342 16.770 1.00 53.25 C +ATOM 607 NZ LYS A 85 53.124 -4.485 18.124 1.00 56.31 N +ATOM 608 N LEU A 86 46.394 -2.350 18.511 1.00 35.60 N +ATOM 609 CA LEU A 86 45.301 -1.815 19.316 1.00 34.57 C +ATOM 610 C LEU A 86 44.205 -2.817 19.693 1.00 33.25 C +ATOM 611 O LEU A 86 43.531 -2.666 20.719 1.00 34.21 O +ATOM 612 CB LEU A 86 44.675 -0.622 18.602 1.00 34.76 C +ATOM 613 CG LEU A 86 45.617 0.529 18.264 1.00 35.22 C +ATOM 614 CD1 LEU A 86 44.813 1.628 17.592 1.00 36.29 C +ATOM 615 CD2 LEU A 86 46.310 1.044 19.506 1.00 33.63 C +ATOM 616 N GLY A 87 44.007 -3.823 18.852 1.00 32.78 N +ATOM 617 CA GLY A 87 42.983 -4.819 19.110 1.00 30.24 C +ATOM 618 C GLY A 87 41.706 -4.530 18.344 1.00 30.04 C +ATOM 619 O GLY A 87 40.954 -5.441 18.001 1.00 32.49 O +ATOM 620 N LYS A 88 41.458 -3.256 18.069 1.00 28.09 N +ATOM 621 CA LYS A 88 40.270 -2.840 17.345 1.00 25.59 C +ATOM 622 C LYS A 88 40.542 -1.423 16.895 1.00 24.79 C +ATOM 623 O LYS A 88 41.572 -0.851 17.248 1.00 26.26 O +ATOM 624 CB LYS A 88 39.048 -2.865 18.276 1.00 25.88 C +ATOM 625 CG LYS A 88 39.050 -1.818 19.397 1.00 25.43 C +ATOM 626 CD LYS A 88 38.163 -2.278 20.554 1.00 30.45 C +ATOM 627 CE LYS A 88 37.537 -1.124 21.330 1.00 31.73 C +ATOM 628 NZ LYS A 88 38.542 -0.211 21.914 1.00 31.82 N +ATOM 629 N VAL A 89 39.653 -0.872 16.077 1.00 22.96 N +ATOM 630 CA VAL A 89 39.803 0.503 15.625 1.00 21.32 C +ATOM 631 C VAL A 89 38.444 1.133 15.797 1.00 19.97 C +ATOM 632 O VAL A 89 37.450 0.584 15.356 1.00 22.87 O +ATOM 633 CB VAL A 89 40.263 0.608 14.149 1.00 21.32 C +ATOM 634 CG1 VAL A 89 40.351 2.068 13.732 1.00 20.30 C +ATOM 635 CG2 VAL A 89 41.631 -0.008 13.999 1.00 20.41 C +ATOM 636 N ASP A 90 38.391 2.241 16.512 1.00 19.36 N +ATOM 637 CA ASP A 90 37.125 2.914 16.732 1.00 20.21 C +ATOM 638 C ASP A 90 37.103 4.253 16.023 1.00 18.45 C +ATOM 639 O ASP A 90 36.044 4.759 15.651 1.00 19.47 O +ATOM 640 CB ASP A 90 36.896 3.164 18.237 1.00 21.44 C +ATOM 641 CG ASP A 90 37.006 1.912 19.066 1.00 22.12 C +ATOM 642 OD1 ASP A 90 36.102 1.054 18.967 1.00 26.01 O +ATOM 643 OD2 ASP A 90 37.997 1.783 19.811 1.00 19.96 O +ATOM 644 N ILE A 91 38.280 4.834 15.861 1.00 18.48 N +ATOM 645 CA ILE A 91 38.405 6.142 15.269 1.00 18.46 C +ATOM 646 C ILE A 91 39.512 6.192 14.215 1.00 19.12 C +ATOM 647 O ILE A 91 40.604 5.664 14.416 1.00 19.05 O +ATOM 648 CB ILE A 91 38.734 7.191 16.380 1.00 19.69 C +ATOM 649 CG1 ILE A 91 37.616 7.242 17.435 1.00 19.49 C +ATOM 650 CG2 ILE A 91 38.976 8.579 15.783 1.00 16.95 C +ATOM 651 CD1 ILE A 91 38.022 7.946 18.727 1.00 19.51 C +ATOM 652 N LEU A 92 39.201 6.810 13.080 1.00 19.02 N +ATOM 653 CA LEU A 92 40.169 7.009 12.013 1.00 17.89 C +ATOM 654 C LEU A 92 40.239 8.498 11.758 1.00 16.66 C +ATOM 655 O LEU A 92 39.220 9.126 11.449 1.00 19.01 O +ATOM 656 CB LEU A 92 39.750 6.311 10.716 1.00 18.20 C +ATOM 657 CG LEU A 92 40.543 6.771 9.475 1.00 19.27 C +ATOM 658 CD1 LEU A 92 42.014 6.433 9.637 1.00 18.51 C +ATOM 659 CD2 LEU A 92 39.979 6.150 8.207 1.00 16.11 C +ATOM 660 N VAL A 93 41.413 9.077 11.979 1.00 16.78 N +ATOM 661 CA VAL A 93 41.620 10.490 11.716 1.00 17.62 C +ATOM 662 C VAL A 93 42.532 10.596 10.484 1.00 18.93 C +ATOM 663 O VAL A 93 43.744 10.362 10.555 1.00 18.93 O +ATOM 664 CB VAL A 93 42.246 11.241 12.903 1.00 19.02 C +ATOM 665 CG1 VAL A 93 42.613 12.672 12.478 1.00 18.03 C +ATOM 666 CG2 VAL A 93 41.259 11.282 14.087 1.00 17.78 C +ATOM 667 N ASN A 94 41.918 10.895 9.345 1.00 20.44 N +ATOM 668 CA ASN A 94 42.630 11.031 8.074 1.00 20.40 C +ATOM 669 C ASN A 94 43.111 12.471 7.986 1.00 17.81 C +ATOM 670 O ASN A 94 42.378 13.369 7.583 1.00 18.98 O +ATOM 671 CB ASN A 94 41.677 10.688 6.927 1.00 23.98 C +ATOM 672 CG ASN A 94 42.380 10.580 5.617 1.00 28.13 C +ATOM 673 OD1 ASN A 94 42.864 9.504 5.249 1.00 30.02 O +ATOM 674 ND2 ASN A 94 42.454 11.692 4.890 1.00 27.47 N +ATOM 675 N ASN A 95 44.335 12.685 8.440 1.00 17.28 N +ATOM 676 CA ASN A 95 44.929 14.005 8.493 1.00 18.23 C +ATOM 677 C ASN A 95 45.888 14.307 7.358 1.00 18.35 C +ATOM 678 O ASN A 95 45.877 15.415 6.827 1.00 20.95 O +ATOM 679 CB ASN A 95 45.654 14.185 9.843 1.00 17.13 C +ATOM 680 CG ASN A 95 46.585 15.406 9.861 1.00 14.38 C +ATOM 681 OD1 ASN A 95 46.137 16.527 10.062 1.00 17.75 O +ATOM 682 ND2 ASN A 95 47.876 15.182 9.644 1.00 13.37 N +ATOM 683 N ALA A 96 46.752 13.346 7.030 1.00 18.85 N +ATOM 684 CA ALA A 96 47.747 13.529 5.964 1.00 20.10 C +ATOM 685 C ALA A 96 47.089 13.902 4.642 1.00 20.24 C +ATOM 686 O ALA A 96 46.073 13.332 4.254 1.00 19.76 O +ATOM 687 CB ALA A 96 48.596 12.285 5.796 1.00 18.74 C +ATOM 688 N GLY A 97 47.653 14.906 3.995 1.00 21.35 N +ATOM 689 CA GLY A 97 47.135 15.376 2.732 1.00 23.31 C +ATOM 690 C GLY A 97 48.108 16.444 2.293 1.00 25.53 C +ATOM 691 O GLY A 97 49.240 16.482 2.791 1.00 28.82 O +ATOM 692 N GLY A 98 47.699 17.310 1.372 1.00 25.19 N +ATOM 693 CA GLY A 98 48.594 18.358 0.919 1.00 25.17 C +ATOM 694 C GLY A 98 48.427 18.705 -0.543 1.00 25.46 C +ATOM 695 O GLY A 98 47.366 18.495 -1.118 1.00 24.42 O +ATOM 696 N GLY A 99 49.487 19.220 -1.149 1.00 25.82 N +ATOM 697 CA GLY A 99 49.424 19.604 -2.546 1.00 27.03 C +ATOM 698 C GLY A 99 49.858 21.047 -2.696 1.00 26.76 C +ATOM 699 O GLY A 99 50.922 21.317 -3.253 1.00 31.20 O +ATOM 700 N GLY A 100 49.060 21.976 -2.189 1.00 23.11 N +ATOM 701 CA GLY A 100 49.430 23.373 -2.291 1.00 22.37 C +ATOM 702 C GLY A 100 49.150 24.071 -3.617 1.00 24.03 C +ATOM 703 O GLY A 100 48.648 23.478 -4.584 1.00 19.95 O +ATOM 704 N PRO A 101 49.524 25.350 -3.695 1.00 24.36 N +ATOM 705 CA PRO A 101 49.346 26.218 -4.863 1.00 24.41 C +ATOM 706 C PRO A 101 50.101 25.692 -6.064 1.00 24.07 C +ATOM 707 O PRO A 101 51.236 25.230 -5.936 1.00 23.94 O +ATOM 708 CB PRO A 101 49.949 27.550 -4.408 1.00 25.51 C +ATOM 709 CG PRO A 101 50.068 27.423 -2.917 1.00 27.61 C +ATOM 710 CD PRO A 101 50.394 25.994 -2.702 1.00 23.59 C +ATOM 711 N LYS A 102 49.485 25.799 -7.236 1.00 24.78 N +ATOM 712 CA LYS A 102 50.097 25.341 -8.472 1.00 21.71 C +ATOM 713 C LYS A 102 49.553 26.135 -9.639 1.00 21.12 C +ATOM 714 O LYS A 102 48.401 26.554 -9.622 1.00 19.61 O +ATOM 715 CB LYS A 102 49.842 23.855 -8.656 1.00 20.59 C +ATOM 716 CG LYS A 102 51.060 23.061 -8.340 1.00 24.32 C +ATOM 717 CD LYS A 102 50.724 21.834 -7.588 1.00 28.72 C +ATOM 718 CE LYS A 102 51.993 21.073 -7.277 1.00 31.83 C +ATOM 719 NZ LYS A 102 52.961 21.899 -6.513 1.00 36.06 N +ATOM 720 N PRO A 103 50.397 26.411 -10.643 1.00 20.45 N +ATOM 721 CA PRO A 103 49.985 27.175 -11.829 1.00 21.14 C +ATOM 722 C PRO A 103 49.059 26.334 -12.720 1.00 18.74 C +ATOM 723 O PRO A 103 49.168 25.103 -12.748 1.00 20.15 O +ATOM 724 CB PRO A 103 51.319 27.471 -12.507 1.00 19.02 C +ATOM 725 CG PRO A 103 52.094 26.202 -12.233 1.00 21.51 C +ATOM 726 CD PRO A 103 51.790 25.955 -10.760 1.00 20.75 C +ATOM 727 N PHE A 104 48.156 26.992 -13.442 1.00 19.59 N +ATOM 728 CA PHE A 104 47.210 26.296 -14.314 1.00 19.93 C +ATOM 729 C PHE A 104 47.853 25.319 -15.294 1.00 19.05 C +ATOM 730 O PHE A 104 47.294 24.266 -15.589 1.00 17.26 O +ATOM 731 CB PHE A 104 46.347 27.303 -15.079 1.00 23.53 C +ATOM 732 CG PHE A 104 45.349 26.670 -16.026 1.00 26.18 C +ATOM 733 CD1 PHE A 104 44.151 26.126 -15.549 1.00 26.75 C +ATOM 734 CD2 PHE A 104 45.603 26.631 -17.399 1.00 25.72 C +ATOM 735 CE1 PHE A 104 43.215 25.551 -16.426 1.00 27.61 C +ATOM 736 CE2 PHE A 104 44.678 26.063 -18.276 1.00 26.39 C +ATOM 737 CZ PHE A 104 43.483 25.522 -17.789 1.00 26.91 C +ATOM 738 N ASP A 105 49.044 25.647 -15.767 1.00 19.62 N +ATOM 739 CA ASP A 105 49.726 24.793 -16.716 1.00 23.01 C +ATOM 740 C ASP A 105 50.681 23.791 -16.099 1.00 23.67 C +ATOM 741 O ASP A 105 51.703 23.461 -16.690 1.00 24.11 O +ATOM 742 CB ASP A 105 50.456 25.649 -17.749 1.00 28.91 C +ATOM 743 CG ASP A 105 51.468 26.609 -17.116 1.00 34.91 C +ATOM 744 OD1 ASP A 105 51.771 26.477 -15.906 1.00 36.58 O +ATOM 745 OD2 ASP A 105 51.964 27.495 -17.852 1.00 43.06 O +ATOM 746 N MET A 106 50.360 23.314 -14.903 1.00 22.89 N +ATOM 747 CA MET A 106 51.198 22.334 -14.212 1.00 20.29 C +ATOM 748 C MET A 106 51.107 20.966 -14.906 1.00 19.59 C +ATOM 749 O MET A 106 50.122 20.683 -15.598 1.00 18.71 O +ATOM 750 CB MET A 106 50.675 22.164 -12.781 1.00 21.05 C +ATOM 751 CG MET A 106 49.357 21.403 -12.754 1.00 18.88 C +ATOM 752 SD MET A 106 48.573 21.216 -11.159 1.00 19.88 S +ATOM 753 CE MET A 106 47.528 22.588 -11.171 1.00 10.74 C +ATOM 754 N PRO A 107 52.129 20.103 -14.739 1.00 18.69 N +ATOM 755 CA PRO A 107 52.089 18.774 -15.359 1.00 19.25 C +ATOM 756 C PRO A 107 50.867 18.042 -14.788 1.00 22.35 C +ATOM 757 O PRO A 107 50.483 18.271 -13.629 1.00 22.70 O +ATOM 758 CB PRO A 107 53.364 18.112 -14.839 1.00 18.02 C +ATOM 759 CG PRO A 107 54.292 19.247 -14.622 1.00 18.31 C +ATOM 760 CD PRO A 107 53.414 20.328 -14.051 1.00 20.09 C +ATOM 761 N MET A 108 50.248 17.173 -15.576 1.00 20.79 N +ATOM 762 CA MET A 108 49.100 16.426 -15.085 1.00 21.37 C +ATOM 763 C MET A 108 49.479 15.560 -13.862 1.00 22.13 C +ATOM 764 O MET A 108 48.618 15.198 -13.050 1.00 21.47 O +ATOM 765 CB MET A 108 48.507 15.562 -16.198 1.00 19.22 C +ATOM 766 CG MET A 108 47.578 16.323 -17.131 1.00 19.71 C +ATOM 767 SD MET A 108 46.141 17.030 -16.297 1.00 22.84 S +ATOM 768 CE MET A 108 45.254 15.537 -15.792 1.00 19.19 C +ATOM 769 N ALA A 109 50.760 15.209 -13.745 1.00 20.70 N +ATOM 770 CA ALA A 109 51.219 14.415 -12.608 1.00 22.08 C +ATOM 771 C ALA A 109 50.946 15.187 -11.316 1.00 21.21 C +ATOM 772 O ALA A 109 50.519 14.610 -10.323 1.00 21.29 O +ATOM 773 CB ALA A 109 52.706 14.118 -12.727 1.00 19.33 C +ATOM 774 N ASP A 110 51.217 16.485 -11.343 1.00 20.83 N +ATOM 775 CA ASP A 110 51.001 17.356 -10.202 1.00 23.27 C +ATOM 776 C ASP A 110 49.526 17.445 -9.847 1.00 24.00 C +ATOM 777 O ASP A 110 49.160 17.396 -8.666 1.00 24.37 O +ATOM 778 CB ASP A 110 51.530 18.763 -10.491 1.00 25.64 C +ATOM 779 CG ASP A 110 53.070 18.855 -10.410 1.00 29.40 C +ATOM 780 OD1 ASP A 110 53.733 17.812 -10.219 1.00 32.26 O +ATOM 781 OD2 ASP A 110 53.604 19.985 -10.528 1.00 32.68 O +ATOM 782 N PHE A 111 48.680 17.595 -10.861 1.00 20.83 N +ATOM 783 CA PHE A 111 47.251 17.696 -10.627 1.00 19.90 C +ATOM 784 C PHE A 111 46.741 16.393 -10.002 1.00 20.58 C +ATOM 785 O PHE A 111 45.986 16.412 -9.022 1.00 20.86 O +ATOM 786 CB PHE A 111 46.522 18.016 -11.936 1.00 16.87 C +ATOM 787 CG PHE A 111 45.078 18.328 -11.757 1.00 13.01 C +ATOM 788 CD1 PHE A 111 44.136 17.309 -11.747 1.00 14.09 C +ATOM 789 CD2 PHE A 111 44.662 19.634 -11.542 1.00 12.36 C +ATOM 790 CE1 PHE A 111 42.805 17.583 -11.512 1.00 12.87 C +ATOM 791 CE2 PHE A 111 43.325 19.923 -11.309 1.00 11.30 C +ATOM 792 CZ PHE A 111 42.395 18.891 -11.291 1.00 11.31 C +ATOM 793 N ARG A 112 47.188 15.265 -10.540 1.00 20.14 N +ATOM 794 CA ARG A 112 46.771 13.966 -10.034 1.00 21.81 C +ATOM 795 C ARG A 112 47.297 13.688 -8.626 1.00 22.76 C +ATOM 796 O ARG A 112 46.626 13.020 -7.844 1.00 23.33 O +ATOM 797 CB ARG A 112 47.200 12.857 -10.990 1.00 23.92 C +ATOM 798 CG ARG A 112 46.501 12.926 -12.323 1.00 26.08 C +ATOM 799 CD ARG A 112 46.906 11.771 -13.208 1.00 30.78 C +ATOM 800 NE ARG A 112 45.730 11.080 -13.725 1.00 35.49 N +ATOM 801 CZ ARG A 112 45.236 11.264 -14.941 1.00 37.63 C +ATOM 802 NH1 ARG A 112 45.815 12.111 -15.777 1.00 42.97 N +ATOM 803 NH2 ARG A 112 44.167 10.598 -15.325 1.00 38.68 N +ATOM 804 N ARG A 113 48.487 14.197 -8.304 1.00 22.31 N +ATOM 805 CA ARG A 113 49.073 13.998 -6.980 1.00 23.35 C +ATOM 806 C ARG A 113 48.167 14.544 -5.858 1.00 20.22 C +ATOM 807 O ARG A 113 47.976 13.892 -4.828 1.00 22.32 O +ATOM 808 CB ARG A 113 50.445 14.660 -6.892 1.00 25.33 C +ATOM 809 CG ARG A 113 51.211 14.288 -5.631 1.00 32.01 C +ATOM 810 CD ARG A 113 51.612 12.815 -5.671 1.00 41.26 C +ATOM 811 NE ARG A 113 52.104 12.245 -4.408 1.00 48.33 N +ATOM 812 CZ ARG A 113 52.928 12.839 -3.541 1.00 50.61 C +ATOM 813 NH1 ARG A 113 53.364 14.083 -3.733 1.00 51.45 N +ATOM 814 NH2 ARG A 113 53.297 12.183 -2.444 1.00 52.97 N +ATOM 815 N ALA A 114 47.578 15.713 -6.074 1.00 19.44 N +ATOM 816 CA ALA A 114 46.698 16.303 -5.074 1.00 18.42 C +ATOM 817 C ALA A 114 45.549 15.353 -4.757 1.00 19.44 C +ATOM 818 O ALA A 114 45.149 15.228 -3.606 1.00 19.68 O +ATOM 819 CB ALA A 114 46.168 17.645 -5.555 1.00 15.87 C +ATOM 820 N TYR A 115 45.057 14.644 -5.769 1.00 15.94 N +ATOM 821 CA TYR A 115 43.966 13.707 -5.597 1.00 15.47 C +ATOM 822 C TYR A 115 44.401 12.423 -4.911 1.00 17.59 C +ATOM 823 O TYR A 115 43.596 11.780 -4.228 1.00 17.13 O +ATOM 824 CB TYR A 115 43.263 13.424 -6.943 1.00 13.14 C +ATOM 825 CG TYR A 115 42.379 14.567 -7.381 1.00 10.61 C +ATOM 826 CD1 TYR A 115 42.927 15.733 -7.924 1.00 9.18 C +ATOM 827 CD2 TYR A 115 40.996 14.512 -7.187 1.00 11.00 C +ATOM 828 CE1 TYR A 115 42.119 16.823 -8.258 1.00 10.54 C +ATOM 829 CE2 TYR A 115 40.178 15.589 -7.519 1.00 12.33 C +ATOM 830 CZ TYR A 115 40.748 16.747 -8.053 1.00 10.47 C +ATOM 831 OH TYR A 115 39.943 17.823 -8.358 1.00 14.34 O +ATOM 832 N GLU A 116 45.661 12.035 -5.108 1.00 19.68 N +ATOM 833 CA GLU A 116 46.208 10.842 -4.454 1.00 22.71 C +ATOM 834 C GLU A 116 46.252 11.145 -2.962 1.00 21.74 C +ATOM 835 O GLU A 116 45.909 10.304 -2.137 1.00 22.60 O +ATOM 836 CB GLU A 116 47.657 10.568 -4.877 1.00 22.54 C +ATOM 837 CG GLU A 116 47.837 9.922 -6.217 1.00 30.77 C +ATOM 838 CD GLU A 116 46.878 8.770 -6.452 1.00 33.67 C +ATOM 839 OE1 GLU A 116 46.925 7.744 -5.734 1.00 34.51 O +ATOM 840 OE2 GLU A 116 46.061 8.917 -7.374 1.00 37.36 O +ATOM 841 N LEU A 117 46.721 12.346 -2.653 1.00 19.88 N +ATOM 842 CA LEU A 117 46.877 12.825 -1.289 1.00 21.09 C +ATOM 843 C LEU A 117 45.614 13.146 -0.483 1.00 20.49 C +ATOM 844 O LEU A 117 45.520 12.776 0.683 1.00 22.40 O +ATOM 845 CB LEU A 117 47.777 14.064 -1.293 1.00 19.41 C +ATOM 846 CG LEU A 117 49.258 13.888 -1.620 1.00 20.59 C +ATOM 847 CD1 LEU A 117 49.886 15.263 -1.764 1.00 17.98 C +ATOM 848 CD2 LEU A 117 49.934 13.088 -0.528 1.00 16.99 C +ATOM 849 N ASN A 118 44.653 13.837 -1.091 1.00 20.12 N +ATOM 850 CA ASN A 118 43.439 14.256 -0.392 1.00 17.10 C +ATOM 851 C ASN A 118 42.187 13.443 -0.625 1.00 17.23 C +ATOM 852 O ASN A 118 41.218 13.565 0.125 1.00 17.51 O +ATOM 853 CB ASN A 118 43.126 15.713 -0.747 1.00 16.68 C +ATOM 854 CG ASN A 118 44.280 16.663 -0.414 1.00 21.93 C +ATOM 855 OD1 ASN A 118 44.957 16.505 0.608 1.00 20.35 O +ATOM 856 ND2 ASN A 118 44.511 17.646 -1.278 1.00 19.83 N +ATOM 857 N VAL A 119 42.197 12.594 -1.645 1.00 17.73 N +ATOM 858 CA VAL A 119 40.987 11.858 -1.986 1.00 17.06 C +ATOM 859 C VAL A 119 41.066 10.348 -2.004 1.00 18.73 C +ATOM 860 O VAL A 119 40.384 9.685 -1.203 1.00 18.06 O +ATOM 861 CB VAL A 119 40.447 12.322 -3.377 1.00 18.63 C +ATOM 862 CG1 VAL A 119 39.136 11.628 -3.718 1.00 16.49 C +ATOM 863 CG2 VAL A 119 40.262 13.806 -3.393 1.00 18.08 C +ATOM 864 N PHE A 120 41.855 9.802 -2.936 1.00 16.35 N +ATOM 865 CA PHE A 120 41.967 8.356 -3.098 1.00 16.80 C +ATOM 866 C PHE A 120 42.463 7.648 -1.844 1.00 15.66 C +ATOM 867 O PHE A 120 41.937 6.600 -1.470 1.00 16.70 O +ATOM 868 CB PHE A 120 42.818 8.005 -4.333 1.00 16.30 C +ATOM 869 CG PHE A 120 42.298 8.622 -5.623 1.00 19.28 C +ATOM 870 CD1 PHE A 120 40.936 8.651 -5.900 1.00 19.73 C +ATOM 871 CD2 PHE A 120 43.169 9.211 -6.530 1.00 19.35 C +ATOM 872 CE1 PHE A 120 40.442 9.261 -7.055 1.00 20.06 C +ATOM 873 CE2 PHE A 120 42.687 9.824 -7.686 1.00 18.92 C +ATOM 874 CZ PHE A 120 41.323 9.852 -7.949 1.00 18.91 C +ATOM 875 N SER A 121 43.437 8.251 -1.177 1.00 16.33 N +ATOM 876 CA SER A 121 44.007 7.697 0.053 1.00 18.03 C +ATOM 877 C SER A 121 42.909 7.640 1.127 1.00 15.43 C +ATOM 878 O SER A 121 42.609 6.580 1.685 1.00 18.18 O +ATOM 879 CB SER A 121 45.172 8.584 0.503 1.00 15.12 C +ATOM 880 OG SER A 121 44.744 9.926 0.647 1.00 18.18 O +ATOM 881 N PHE A 122 42.264 8.786 1.327 1.00 16.98 N +ATOM 882 CA PHE A 122 41.172 8.948 2.271 1.00 16.10 C +ATOM 883 C PHE A 122 40.099 7.892 2.023 1.00 17.90 C +ATOM 884 O PHE A 122 39.782 7.092 2.911 1.00 16.72 O +ATOM 885 CB PHE A 122 40.593 10.367 2.132 1.00 17.64 C +ATOM 886 CG PHE A 122 39.301 10.595 2.890 1.00 21.73 C +ATOM 887 CD1 PHE A 122 39.037 9.930 4.094 1.00 24.75 C +ATOM 888 CD2 PHE A 122 38.330 11.444 2.374 1.00 22.21 C +ATOM 889 CE1 PHE A 122 37.822 10.108 4.758 1.00 24.70 C +ATOM 890 CE2 PHE A 122 37.112 11.633 3.028 1.00 23.62 C +ATOM 891 CZ PHE A 122 36.855 10.963 4.220 1.00 24.66 C +ATOM 892 N PHE A 123 39.593 7.829 0.796 1.00 16.65 N +ATOM 893 CA PHE A 123 38.553 6.865 0.477 1.00 14.65 C +ATOM 894 C PHE A 123 38.964 5.429 0.699 1.00 15.09 C +ATOM 895 O PHE A 123 38.201 4.642 1.253 1.00 15.74 O +ATOM 896 CB PHE A 123 38.058 7.028 -0.956 1.00 13.74 C +ATOM 897 CG PHE A 123 36.908 6.135 -1.283 1.00 14.40 C +ATOM 898 CD1 PHE A 123 35.643 6.398 -0.754 1.00 16.07 C +ATOM 899 CD2 PHE A 123 37.087 4.998 -2.065 1.00 16.05 C +ATOM 900 CE1 PHE A 123 34.575 5.545 -0.990 1.00 13.32 C +ATOM 901 CE2 PHE A 123 36.024 4.127 -2.312 1.00 16.15 C +ATOM 902 CZ PHE A 123 34.764 4.403 -1.769 1.00 15.75 C +ATOM 903 N HIS A 124 40.146 5.068 0.224 1.00 14.00 N +ATOM 904 CA HIS A 124 40.617 3.709 0.382 1.00 15.98 C +ATOM 905 C HIS A 124 40.874 3.298 1.840 1.00 18.91 C +ATOM 906 O HIS A 124 40.609 2.154 2.204 1.00 20.04 O +ATOM 907 CB HIS A 124 41.876 3.462 -0.434 1.00 15.45 C +ATOM 908 CG HIS A 124 42.239 2.022 -0.516 1.00 14.74 C +ATOM 909 ND1 HIS A 124 41.310 1.045 -0.800 1.00 16.43 N +ATOM 910 CD2 HIS A 124 43.401 1.378 -0.267 1.00 16.44 C +ATOM 911 CE1 HIS A 124 41.882 -0.140 -0.712 1.00 16.68 C +ATOM 912 NE2 HIS A 124 43.150 0.035 -0.390 1.00 16.23 N +ATOM 913 N LEU A 125 41.447 4.193 2.648 1.00 21.07 N +ATOM 914 CA LEU A 125 41.691 3.878 4.060 1.00 19.01 C +ATOM 915 C LEU A 125 40.343 3.647 4.744 1.00 19.27 C +ATOM 916 O LEU A 125 40.191 2.702 5.527 1.00 21.04 O +ATOM 917 CB LEU A 125 42.474 5.000 4.751 1.00 20.24 C +ATOM 918 CG LEU A 125 42.962 4.775 6.199 1.00 21.10 C +ATOM 919 CD1 LEU A 125 43.716 3.461 6.332 1.00 19.68 C +ATOM 920 CD2 LEU A 125 43.834 5.935 6.630 1.00 17.63 C +ATOM 921 N SER A 126 39.345 4.460 4.404 1.00 17.75 N +ATOM 922 CA SER A 126 38.016 4.285 4.971 1.00 16.88 C +ATOM 923 C SER A 126 37.429 2.921 4.627 1.00 18.88 C +ATOM 924 O SER A 126 36.777 2.295 5.456 1.00 18.25 O +ATOM 925 CB SER A 126 37.060 5.379 4.504 1.00 15.33 C +ATOM 926 OG SER A 126 37.472 6.657 4.954 1.00 15.82 O +ATOM 927 N GLN A 127 37.629 2.456 3.397 1.00 19.71 N +ATOM 928 CA GLN A 127 37.093 1.153 3.012 1.00 19.05 C +ATOM 929 C GLN A 127 37.738 0.038 3.843 1.00 18.90 C +ATOM 930 O GLN A 127 37.091 -0.963 4.174 1.00 17.54 O +ATOM 931 CB GLN A 127 37.370 0.853 1.538 1.00 19.09 C +ATOM 932 CG GLN A 127 36.584 1.623 0.514 1.00 18.28 C +ATOM 933 CD GLN A 127 36.917 1.108 -0.856 1.00 16.95 C +ATOM 934 OE1 GLN A 127 38.089 0.966 -1.195 1.00 17.47 O +ATOM 935 NE2 GLN A 127 35.904 0.764 -1.627 1.00 15.50 N +ATOM 936 N LEU A 128 39.031 0.205 4.113 1.00 18.81 N +ATOM 937 CA LEU A 128 39.834 -0.751 4.876 1.00 21.49 C +ATOM 938 C LEU A 128 39.417 -0.852 6.344 1.00 21.99 C +ATOM 939 O LEU A 128 39.394 -1.931 6.930 1.00 23.95 O +ATOM 940 CB LEU A 128 41.313 -0.337 4.795 1.00 21.54 C +ATOM 941 CG LEU A 128 42.331 -0.998 3.836 1.00 23.03 C +ATOM 942 CD1 LEU A 128 41.665 -1.808 2.760 1.00 19.71 C +ATOM 943 CD2 LEU A 128 43.271 0.046 3.264 1.00 19.26 C +ATOM 944 N VAL A 129 39.073 0.289 6.915 1.00 22.14 N +ATOM 945 CA VAL A 129 38.682 0.408 8.314 1.00 23.69 C +ATOM 946 C VAL A 129 37.203 0.128 8.620 1.00 23.24 C +ATOM 947 O VAL A 129 36.874 -0.502 9.632 1.00 21.69 O +ATOM 948 CB VAL A 129 39.110 1.806 8.794 1.00 23.48 C +ATOM 949 CG1 VAL A 129 38.314 2.262 9.947 1.00 29.56 C +ATOM 950 CG2 VAL A 129 40.575 1.783 9.127 1.00 22.97 C +ATOM 951 N ALA A 130 36.320 0.519 7.709 1.00 21.86 N +ATOM 952 CA ALA A 130 34.892 0.345 7.891 1.00 20.42 C +ATOM 953 C ALA A 130 34.412 -1.032 8.348 1.00 21.37 C +ATOM 954 O ALA A 130 33.542 -1.127 9.206 1.00 19.75 O +ATOM 955 CB ALA A 130 34.137 0.787 6.634 1.00 19.32 C +ATOM 956 N PRO A 131 34.959 -2.120 7.788 1.00 22.12 N +ATOM 957 CA PRO A 131 34.517 -3.460 8.201 1.00 22.10 C +ATOM 958 C PRO A 131 34.828 -3.769 9.668 1.00 22.55 C +ATOM 959 O PRO A 131 34.073 -4.495 10.336 1.00 20.36 O +ATOM 960 CB PRO A 131 35.309 -4.376 7.275 1.00 23.65 C +ATOM 961 CG PRO A 131 35.539 -3.518 6.063 1.00 24.41 C +ATOM 962 CD PRO A 131 35.921 -2.211 6.681 1.00 23.36 C +ATOM 963 N GLU A 132 35.953 -3.244 10.145 1.00 22.66 N +ATOM 964 CA GLU A 132 36.373 -3.431 11.528 1.00 24.35 C +ATOM 965 C GLU A 132 35.358 -2.718 12.428 1.00 23.65 C +ATOM 966 O GLU A 132 34.773 -3.315 13.345 1.00 23.91 O +ATOM 967 CB GLU A 132 37.750 -2.808 11.728 1.00 27.08 C +ATOM 968 CG GLU A 132 38.758 -3.709 12.409 1.00 38.74 C +ATOM 969 CD GLU A 132 38.402 -4.063 13.892 1.00 42.24 C +ATOM 970 OE1 GLU A 132 38.209 -3.134 14.717 1.00 45.20 O +ATOM 971 OE2 GLU A 132 38.347 -5.274 14.201 1.00 44.41 O +ATOM 972 N MET A 133 35.122 -1.449 12.121 1.00 20.35 N +ATOM 973 CA MET A 133 34.183 -0.644 12.872 1.00 19.80 C +ATOM 974 C MET A 133 32.800 -1.257 12.831 1.00 21.26 C +ATOM 975 O MET A 133 32.102 -1.290 13.839 1.00 23.70 O +ATOM 976 CB MET A 133 34.132 0.771 12.327 1.00 16.23 C +ATOM 977 CG MET A 133 35.408 1.537 12.494 1.00 14.60 C +ATOM 978 SD MET A 133 35.192 3.126 11.744 1.00 21.44 S +ATOM 979 CE MET A 133 36.656 3.995 12.223 1.00 13.27 C +ATOM 980 N GLU A 134 32.409 -1.781 11.680 1.00 20.44 N +ATOM 981 CA GLU A 134 31.098 -2.390 11.549 1.00 22.04 C +ATOM 982 C GLU A 134 30.977 -3.597 12.491 1.00 22.81 C +ATOM 983 O GLU A 134 29.959 -3.792 13.152 1.00 22.87 O +ATOM 984 CB GLU A 134 30.857 -2.816 10.092 1.00 23.41 C +ATOM 985 CG GLU A 134 29.549 -3.550 9.888 1.00 25.47 C +ATOM 986 CD GLU A 134 29.222 -3.812 8.435 1.00 30.44 C +ATOM 987 OE1 GLU A 134 30.155 -3.927 7.607 1.00 32.87 O +ATOM 988 OE2 GLU A 134 28.013 -3.898 8.121 1.00 34.86 O +ATOM 989 N LYS A 135 32.043 -4.383 12.559 1.00 22.95 N +ATOM 990 CA LYS A 135 32.088 -5.572 13.382 1.00 25.73 C +ATOM 991 C LYS A 135 31.891 -5.206 14.855 1.00 26.08 C +ATOM 992 O LYS A 135 31.228 -5.937 15.606 1.00 27.25 O +ATOM 993 CB LYS A 135 33.440 -6.245 13.189 1.00 27.58 C +ATOM 994 CG LYS A 135 33.559 -7.584 13.821 1.00 34.13 C +ATOM 995 CD LYS A 135 34.923 -8.174 13.544 1.00 40.36 C +ATOM 996 CE LYS A 135 36.004 -7.427 14.297 1.00 42.73 C +ATOM 997 NZ LYS A 135 35.948 -7.707 15.752 1.00 47.03 N +ATOM 998 N ASN A 136 32.466 -4.075 15.253 1.00 23.42 N +ATOM 999 CA ASN A 136 32.377 -3.602 16.623 1.00 23.17 C +ATOM 1000 C ASN A 136 31.090 -2.853 16.929 1.00 24.12 C +ATOM 1001 O ASN A 136 30.857 -2.461 18.070 1.00 25.25 O +ATOM 1002 CB ASN A 136 33.559 -2.699 16.949 1.00 24.65 C +ATOM 1003 CG ASN A 136 34.868 -3.410 16.862 1.00 29.30 C +ATOM 1004 OD1 ASN A 136 34.938 -4.626 17.030 1.00 30.93 O +ATOM 1005 ND2 ASN A 136 35.933 -2.662 16.601 1.00 30.19 N +ATOM 1006 N GLY A 137 30.276 -2.598 15.914 1.00 20.54 N +ATOM 1007 CA GLY A 137 29.035 -1.895 16.143 1.00 17.26 C +ATOM 1008 C GLY A 137 29.084 -0.394 15.979 1.00 15.90 C +ATOM 1009 O GLY A 137 28.100 0.278 16.290 1.00 17.40 O +ATOM 1010 N GLY A 138 30.199 0.147 15.501 1.00 14.30 N +ATOM 1011 CA GLY A 138 30.276 1.587 15.317 1.00 13.39 C +ATOM 1012 C GLY A 138 31.679 2.135 15.244 1.00 13.00 C +ATOM 1013 O GLY A 138 32.656 1.438 15.519 1.00 17.32 O +ATOM 1014 N GLY A 139 31.801 3.403 14.895 1.00 11.55 N +ATOM 1015 CA GLY A 139 33.115 3.991 14.808 1.00 10.95 C +ATOM 1016 C GLY A 139 32.972 5.411 14.335 1.00 7.95 C +ATOM 1017 O GLY A 139 31.865 5.901 14.112 1.00 10.73 O +ATOM 1018 N VAL A 140 34.089 6.093 14.190 1.00 12.57 N +ATOM 1019 CA VAL A 140 34.059 7.464 13.724 1.00 15.03 C +ATOM 1020 C VAL A 140 35.212 7.690 12.750 1.00 17.75 C +ATOM 1021 O VAL A 140 36.312 7.167 12.948 1.00 18.65 O +ATOM 1022 CB VAL A 140 34.211 8.475 14.888 1.00 17.84 C +ATOM 1023 CG1 VAL A 140 33.877 9.879 14.411 1.00 16.30 C +ATOM 1024 CG2 VAL A 140 33.292 8.110 16.019 1.00 20.08 C +ATOM 1025 N ILE A 141 34.934 8.412 11.667 1.00 16.88 N +ATOM 1026 CA ILE A 141 35.955 8.754 10.680 1.00 14.75 C +ATOM 1027 C ILE A 141 35.915 10.272 10.593 1.00 13.26 C +ATOM 1028 O ILE A 141 34.834 10.870 10.522 1.00 13.64 O +ATOM 1029 CB ILE A 141 35.653 8.165 9.267 1.00 15.32 C +ATOM 1030 CG1 ILE A 141 35.669 6.645 9.313 1.00 16.06 C +ATOM 1031 CG2 ILE A 141 36.713 8.641 8.264 1.00 16.36 C +ATOM 1032 CD1 ILE A 141 35.343 5.987 7.985 1.00 16.17 C +ATOM 1033 N LEU A 142 37.087 10.884 10.658 1.00 13.53 N +ATOM 1034 CA LEU A 142 37.217 12.324 10.578 1.00 17.29 C +ATOM 1035 C LEU A 142 38.324 12.583 9.567 1.00 17.18 C +ATOM 1036 O LEU A 142 39.325 11.864 9.543 1.00 19.18 O +ATOM 1037 CB LEU A 142 37.653 12.866 11.940 1.00 19.08 C +ATOM 1038 CG LEU A 142 37.605 14.332 12.383 1.00 22.30 C +ATOM 1039 CD1 LEU A 142 39.001 14.831 12.674 1.00 25.25 C +ATOM 1040 CD2 LEU A 142 36.865 15.226 11.438 1.00 21.84 C +ATOM 1041 N THR A 143 38.131 13.563 8.695 1.00 17.90 N +ATOM 1042 CA THR A 143 39.178 13.879 7.727 1.00 18.25 C +ATOM 1043 C THR A 143 39.453 15.367 7.826 1.00 15.53 C +ATOM 1044 O THR A 143 38.566 16.141 8.184 1.00 16.59 O +ATOM 1045 CB THR A 143 38.796 13.482 6.250 1.00 18.40 C +ATOM 1046 OG1 THR A 143 39.950 13.586 5.411 1.00 18.61 O +ATOM 1047 CG2 THR A 143 37.727 14.386 5.704 1.00 16.72 C +ATOM 1048 N ILE A 144 40.701 15.751 7.599 1.00 15.11 N +ATOM 1049 CA ILE A 144 41.077 17.145 7.623 1.00 15.49 C +ATOM 1050 C ILE A 144 41.067 17.634 6.167 1.00 17.65 C +ATOM 1051 O ILE A 144 41.896 17.203 5.365 1.00 16.75 O +ATOM 1052 CB ILE A 144 42.506 17.355 8.221 1.00 15.43 C +ATOM 1053 CG1 ILE A 144 42.614 16.703 9.610 1.00 17.28 C +ATOM 1054 CG2 ILE A 144 42.830 18.848 8.325 1.00 14.97 C +ATOM 1055 CD1 ILE A 144 41.532 17.156 10.596 1.00 15.39 C +ATOM 1056 N THR A 145 40.072 18.441 5.809 1.00 19.37 N +ATOM 1057 CA THR A 145 40.000 19.007 4.465 1.00 20.55 C +ATOM 1058 C THR A 145 40.657 20.391 4.486 1.00 16.65 C +ATOM 1059 O THR A 145 41.794 20.519 4.928 1.00 20.23 O +ATOM 1060 CB THR A 145 38.546 19.065 3.898 1.00 22.39 C +ATOM 1061 OG1 THR A 145 37.729 19.947 4.677 1.00 29.37 O +ATOM 1062 CG2 THR A 145 37.927 17.700 3.917 1.00 27.50 C +ATOM 1063 N SER A 146 39.943 21.435 4.089 1.00 14.33 N +ATOM 1064 CA SER A 146 40.524 22.772 4.062 1.00 14.58 C +ATOM 1065 C SER A 146 39.497 23.796 3.620 1.00 15.24 C +ATOM 1066 O SER A 146 38.508 23.447 2.972 1.00 17.75 O +ATOM 1067 CB SER A 146 41.727 22.807 3.100 1.00 14.96 C +ATOM 1068 OG SER A 146 42.097 24.140 2.780 1.00 17.46 O +ATOM 1069 N MET A 147 39.724 25.057 3.976 1.00 13.05 N +ATOM 1070 CA MET A 147 38.840 26.132 3.548 1.00 16.47 C +ATOM 1071 C MET A 147 38.982 26.294 2.016 1.00 15.78 C +ATOM 1072 O MET A 147 38.149 26.934 1.374 1.00 16.12 O +ATOM 1073 CB MET A 147 39.201 27.451 4.235 1.00 16.48 C +ATOM 1074 CG MET A 147 38.761 27.521 5.678 1.00 20.11 C +ATOM 1075 SD MET A 147 38.963 29.154 6.342 1.00 21.41 S +ATOM 1076 CE MET A 147 37.486 30.008 5.675 1.00 13.40 C +ATOM 1077 N ALA A 148 40.062 25.746 1.453 1.00 16.46 N +ATOM 1078 CA ALA A 148 40.293 25.803 0.007 1.00 15.23 C +ATOM 1079 C ALA A 148 39.112 25.145 -0.734 1.00 17.34 C +ATOM 1080 O ALA A 148 38.767 25.556 -1.842 1.00 18.43 O +ATOM 1081 CB ALA A 148 41.604 25.127 -0.341 1.00 9.74 C +ATOM 1082 N ALA A 149 38.456 24.177 -0.086 1.00 15.71 N +ATOM 1083 CA ALA A 149 37.298 23.485 -0.646 1.00 15.84 C +ATOM 1084 C ALA A 149 36.128 24.440 -0.877 1.00 15.71 C +ATOM 1085 O ALA A 149 35.171 24.111 -1.578 1.00 18.36 O +ATOM 1086 CB ALA A 149 36.875 22.340 0.262 1.00 14.04 C +ATOM 1087 N GLU A 150 36.202 25.629 -0.301 1.00 17.15 N +ATOM 1088 CA GLU A 150 35.147 26.619 -0.483 1.00 20.69 C +ATOM 1089 C GLU A 150 35.656 27.938 -1.068 1.00 19.17 C +ATOM 1090 O GLU A 150 34.893 28.673 -1.698 1.00 21.73 O +ATOM 1091 CB GLU A 150 34.393 26.872 0.822 1.00 26.55 C +ATOM 1092 CG GLU A 150 33.268 25.884 1.072 1.00 37.30 C +ATOM 1093 CD GLU A 150 32.330 26.286 2.299 1.00 46.81 C +ATOM 1094 OE1 GLU A 150 32.608 27.303 3.009 1.00 49.98 O +ATOM 1095 OE2 GLU A 150 31.327 25.552 2.520 1.00 51.11 O +ATOM 1096 N ASN A 151 36.930 28.240 -0.851 1.00 17.19 N +ATOM 1097 CA ASN A 151 37.526 29.453 -1.394 1.00 18.81 C +ATOM 1098 C ASN A 151 37.746 29.306 -2.904 1.00 18.75 C +ATOM 1099 O ASN A 151 37.813 28.183 -3.430 1.00 18.35 O +ATOM 1100 CB ASN A 151 38.883 29.710 -0.754 1.00 20.48 C +ATOM 1101 CG ASN A 151 38.783 30.019 0.653 1.00 21.05 C +ATOM 1102 OD1 ASN A 151 37.759 30.501 1.112 1.00 18.06 O +ATOM 1103 ND2 ASN A 151 39.849 29.751 1.392 1.00 20.82 N +ATOM 1104 N LYS A 152 37.891 30.445 -3.577 1.00 19.40 N +ATOM 1105 CA LYS A 152 38.143 30.489 -5.016 1.00 18.49 C +ATOM 1106 C LYS A 152 39.241 31.528 -5.192 1.00 17.58 C +ATOM 1107 O LYS A 152 39.109 32.656 -4.725 1.00 18.03 O +ATOM 1108 CB LYS A 152 36.921 30.977 -5.783 1.00 19.59 C +ATOM 1109 CG LYS A 152 35.601 30.683 -5.156 1.00 26.59 C +ATOM 1110 CD LYS A 152 34.661 31.837 -5.428 1.00 31.96 C +ATOM 1111 CE LYS A 152 33.252 31.575 -4.890 1.00 36.55 C +ATOM 1112 NZ LYS A 152 32.302 32.694 -5.217 1.00 38.61 N +ATOM 1113 N ASN A 153 40.331 31.147 -5.844 1.00 18.09 N +ATOM 1114 CA ASN A 153 41.437 32.065 -6.087 1.00 20.31 C +ATOM 1115 C ASN A 153 42.326 31.475 -7.169 1.00 20.22 C +ATOM 1116 O ASN A 153 42.106 30.355 -7.641 1.00 19.50 O +ATOM 1117 CB ASN A 153 42.264 32.312 -4.807 1.00 21.31 C +ATOM 1118 CG ASN A 153 42.757 33.800 -4.682 1.00 24.32 C +ATOM 1119 OD1 ASN A 153 43.230 34.395 -5.647 1.00 24.38 O +ATOM 1120 ND2 ASN A 153 42.615 34.375 -3.492 1.00 25.42 N +ATOM 1121 N ILE A 154 43.331 32.242 -7.556 1.00 21.17 N +ATOM 1122 CA ILE A 154 44.263 31.827 -8.587 1.00 22.64 C +ATOM 1123 C ILE A 154 45.292 30.848 -8.016 1.00 22.55 C +ATOM 1124 O ILE A 154 45.491 30.789 -6.798 1.00 22.76 O +ATOM 1125 CB ILE A 154 44.931 33.083 -9.224 1.00 22.37 C +ATOM 1126 CG1 ILE A 154 45.574 32.726 -10.561 1.00 25.60 C +ATOM 1127 CG2 ILE A 154 45.963 33.677 -8.281 1.00 20.97 C +ATOM 1128 CD1 ILE A 154 45.834 33.924 -11.443 1.00 28.63 C +ATOM 1129 N ASN A 155 45.869 30.023 -8.885 1.00 21.38 N +ATOM 1130 CA ASN A 155 46.886 29.032 -8.513 1.00 22.59 C +ATOM 1131 C ASN A 155 46.452 27.992 -7.493 1.00 22.49 C +ATOM 1132 O ASN A 155 47.286 27.469 -6.750 1.00 23.17 O +ATOM 1133 CB ASN A 155 48.134 29.738 -7.991 1.00 26.99 C +ATOM 1134 CG ASN A 155 48.698 30.711 -8.989 1.00 33.32 C +ATOM 1135 OD1 ASN A 155 48.643 30.477 -10.196 1.00 35.24 O +ATOM 1136 ND2 ASN A 155 49.216 31.829 -8.502 1.00 36.17 N +ATOM 1137 N MET A 156 45.179 27.624 -7.514 1.00 21.42 N +ATOM 1138 CA MET A 156 44.638 26.676 -6.540 1.00 21.41 C +ATOM 1139 C MET A 156 43.825 25.545 -7.147 1.00 21.25 C +ATOM 1140 O MET A 156 43.201 24.780 -6.412 1.00 17.54 O +ATOM 1141 CB MET A 156 43.713 27.422 -5.564 1.00 23.38 C +ATOM 1142 CG MET A 156 44.404 28.373 -4.588 1.00 28.24 C +ATOM 1143 SD MET A 156 45.560 27.540 -3.450 1.00 32.34 S +ATOM 1144 CE MET A 156 44.635 26.143 -3.044 1.00 34.13 C +ATOM 1145 N THR A 157 43.822 25.418 -8.471 1.00 20.14 N +ATOM 1146 CA THR A 157 43.006 24.388 -9.116 1.00 16.61 C +ATOM 1147 C THR A 157 43.087 22.971 -8.533 1.00 15.09 C +ATOM 1148 O THR A 157 42.058 22.395 -8.188 1.00 17.16 O +ATOM 1149 CB THR A 157 43.234 24.337 -10.668 1.00 16.55 C +ATOM 1150 OG1 THR A 157 44.628 24.156 -10.945 1.00 15.21 O +ATOM 1151 CG2 THR A 157 42.712 25.612 -11.339 1.00 14.22 C +ATOM 1152 N SER A 158 44.294 22.417 -8.441 1.00 14.45 N +ATOM 1153 CA SER A 158 44.501 21.065 -7.920 1.00 15.84 C +ATOM 1154 C SER A 158 44.158 20.906 -6.425 1.00 16.91 C +ATOM 1155 O SER A 158 43.391 20.018 -6.045 1.00 17.08 O +ATOM 1156 CB SER A 158 45.948 20.619 -8.174 1.00 14.01 C +ATOM 1157 OG SER A 158 46.862 21.651 -7.809 1.00 17.55 O +ATOM 1158 N TYR A 159 44.723 21.782 -5.594 1.00 18.92 N +ATOM 1159 CA TYR A 159 44.504 21.741 -4.152 1.00 17.26 C +ATOM 1160 C TYR A 159 43.039 21.967 -3.781 1.00 15.22 C +ATOM 1161 O TYR A 159 42.430 21.133 -3.118 1.00 17.78 O +ATOM 1162 CB TYR A 159 45.382 22.776 -3.440 1.00 18.70 C +ATOM 1163 CG TYR A 159 45.376 22.632 -1.918 1.00 19.70 C +ATOM 1164 CD1 TYR A 159 45.944 21.513 -1.300 1.00 22.89 C +ATOM 1165 CD2 TYR A 159 44.784 23.600 -1.104 1.00 20.70 C +ATOM 1166 CE1 TYR A 159 45.920 21.361 0.086 1.00 23.61 C +ATOM 1167 CE2 TYR A 159 44.753 23.459 0.281 1.00 20.57 C +ATOM 1168 CZ TYR A 159 45.320 22.340 0.863 1.00 23.91 C +ATOM 1169 OH TYR A 159 45.277 22.183 2.224 1.00 26.59 O +ATOM 1170 N ALA A 160 42.464 23.068 -4.252 1.00 14.67 N +ATOM 1171 CA ALA A 160 41.083 23.393 -3.934 1.00 13.18 C +ATOM 1172 C ALA A 160 40.050 22.380 -4.441 1.00 16.72 C +ATOM 1173 O ALA A 160 39.098 22.027 -3.716 1.00 14.66 O +ATOM 1174 CB ALA A 160 40.750 24.798 -4.411 1.00 12.15 C +ATOM 1175 N SER A 161 40.219 21.889 -5.667 1.00 15.61 N +ATOM 1176 CA SER A 161 39.243 20.945 -6.200 1.00 13.88 C +ATOM 1177 C SER A 161 39.317 19.565 -5.529 1.00 12.00 C +ATOM 1178 O SER A 161 38.285 18.912 -5.335 1.00 11.26 O +ATOM 1179 CB SER A 161 39.352 20.863 -7.730 1.00 12.25 C +ATOM 1180 OG SER A 161 40.610 20.359 -8.123 1.00 13.46 O +ATOM 1181 N SER A 162 40.524 19.122 -5.172 1.00 12.19 N +ATOM 1182 CA SER A 162 40.689 17.833 -4.495 1.00 13.79 C +ATOM 1183 C SER A 162 40.124 17.907 -3.060 1.00 14.37 C +ATOM 1184 O SER A 162 39.527 16.954 -2.595 1.00 15.29 O +ATOM 1185 CB SER A 162 42.144 17.376 -4.470 1.00 10.34 C +ATOM 1186 OG SER A 162 42.943 18.225 -3.673 1.00 16.59 O +ATOM 1187 N LYS A 163 40.305 19.034 -2.374 1.00 16.59 N +ATOM 1188 CA LYS A 163 39.744 19.190 -1.023 1.00 16.55 C +ATOM 1189 C LYS A 163 38.213 19.287 -1.114 1.00 16.29 C +ATOM 1190 O LYS A 163 37.501 18.792 -0.241 1.00 15.94 O +ATOM 1191 CB LYS A 163 40.338 20.411 -0.304 1.00 14.55 C +ATOM 1192 CG LYS A 163 41.806 20.241 0.106 1.00 15.42 C +ATOM 1193 CD LYS A 163 41.993 19.105 1.138 1.00 18.54 C +ATOM 1194 CE LYS A 163 43.227 19.342 2.020 1.00 20.34 C +ATOM 1195 NZ LYS A 163 43.509 18.216 2.948 1.00 17.84 N +ATOM 1196 N ALA A 164 37.702 19.878 -2.196 1.00 14.80 N +ATOM 1197 CA ALA A 164 36.256 19.970 -2.391 1.00 12.70 C +ATOM 1198 C ALA A 164 35.689 18.566 -2.578 1.00 12.55 C +ATOM 1199 O ALA A 164 34.594 18.257 -2.101 1.00 15.80 O +ATOM 1200 CB ALA A 164 35.907 20.870 -3.593 1.00 13.27 C +ATOM 1201 N ALA A 165 36.441 17.697 -3.242 1.00 11.43 N +ATOM 1202 CA ALA A 165 35.995 16.337 -3.446 1.00 10.50 C +ATOM 1203 C ALA A 165 35.959 15.623 -2.094 1.00 13.59 C +ATOM 1204 O ALA A 165 35.027 14.867 -1.826 1.00 9.99 O +ATOM 1205 CB ALA A 165 36.929 15.615 -4.372 1.00 11.16 C +ATOM 1206 N ALA A 166 36.997 15.827 -1.277 1.00 13.50 N +ATOM 1207 CA ALA A 166 37.079 15.191 0.054 1.00 14.72 C +ATOM 1208 C ALA A 166 35.914 15.643 0.938 1.00 12.00 C +ATOM 1209 O ALA A 166 35.302 14.817 1.617 1.00 14.83 O +ATOM 1210 CB ALA A 166 38.413 15.491 0.724 1.00 14.08 C +ATOM 1211 N SER A 167 35.560 16.927 0.885 1.00 12.55 N +ATOM 1212 CA SER A 167 34.431 17.418 1.667 1.00 13.02 C +ATOM 1213 C SER A 167 33.112 16.818 1.198 1.00 13.16 C +ATOM 1214 O SER A 167 32.289 16.401 2.025 1.00 12.50 O +ATOM 1215 CB SER A 167 34.347 18.930 1.637 1.00 10.51 C +ATOM 1216 OG SER A 167 35.404 19.501 2.370 1.00 14.96 O +ATOM 1217 N HIS A 168 32.902 16.709 -0.117 1.00 12.61 N +ATOM 1218 CA HIS A 168 31.648 16.141 -0.574 1.00 11.35 C +ATOM 1219 C HIS A 168 31.542 14.638 -0.367 1.00 8.88 C +ATOM 1220 O HIS A 168 30.446 14.105 -0.193 1.00 10.93 O +ATOM 1221 CB HIS A 168 31.319 16.551 -2.009 1.00 12.66 C +ATOM 1222 CG HIS A 168 29.860 16.494 -2.308 1.00 11.35 C +ATOM 1223 ND1 HIS A 168 28.927 17.189 -1.569 1.00 15.30 N +ATOM 1224 CD2 HIS A 168 29.164 15.782 -3.216 1.00 12.70 C +ATOM 1225 CE1 HIS A 168 27.715 16.902 -2.012 1.00 15.36 C +ATOM 1226 NE2 HIS A 168 27.834 16.048 -3.013 1.00 11.94 N +ATOM 1227 N LEU A 169 32.689 13.969 -0.358 1.00 10.83 N +ATOM 1228 CA LEU A 169 32.783 12.533 -0.107 1.00 12.10 C +ATOM 1229 C LEU A 169 32.257 12.311 1.329 1.00 13.98 C +ATOM 1230 O LEU A 169 31.550 11.331 1.594 1.00 14.29 O +ATOM 1231 CB LEU A 169 34.248 12.094 -0.138 1.00 11.73 C +ATOM 1232 CG LEU A 169 34.735 10.860 -0.884 1.00 16.48 C +ATOM 1233 CD1 LEU A 169 36.140 10.559 -0.411 1.00 13.19 C +ATOM 1234 CD2 LEU A 169 33.832 9.659 -0.685 1.00 18.53 C +ATOM 1235 N VAL A 170 32.628 13.218 2.243 1.00 15.76 N +ATOM 1236 CA VAL A 170 32.191 13.167 3.641 1.00 13.94 C +ATOM 1237 C VAL A 170 30.668 13.183 3.721 1.00 12.87 C +ATOM 1238 O VAL A 170 30.083 12.316 4.371 1.00 11.62 O +ATOM 1239 CB VAL A 170 32.767 14.347 4.457 1.00 11.75 C +ATOM 1240 CG1 VAL A 170 32.045 14.477 5.792 1.00 13.22 C +ATOM 1241 CG2 VAL A 170 34.267 14.155 4.676 1.00 10.64 C +ATOM 1242 N ARG A 171 30.026 14.125 3.034 1.00 10.65 N +ATOM 1243 CA ARG A 171 28.561 14.202 3.068 1.00 12.18 C +ATOM 1244 C ARG A 171 27.848 12.962 2.541 1.00 13.50 C +ATOM 1245 O ARG A 171 26.779 12.579 3.023 1.00 15.64 O +ATOM 1246 CB ARG A 171 28.074 15.422 2.317 1.00 9.38 C +ATOM 1247 CG ARG A 171 28.845 16.652 2.626 1.00 10.79 C +ATOM 1248 CD ARG A 171 28.169 17.863 2.045 1.00 13.11 C +ATOM 1249 NE ARG A 171 28.906 19.074 2.379 1.00 17.87 N +ATOM 1250 CZ ARG A 171 29.818 19.639 1.605 1.00 18.16 C +ATOM 1251 NH1 ARG A 171 30.085 19.126 0.419 1.00 18.57 N +ATOM 1252 NH2 ARG A 171 30.441 20.736 2.005 1.00 17.86 N +ATOM 1253 N ASN A 172 28.456 12.302 1.564 1.00 15.69 N +ATOM 1254 CA ASN A 172 27.860 11.115 0.971 1.00 14.29 C +ATOM 1255 C ASN A 172 28.221 9.825 1.680 1.00 11.82 C +ATOM 1256 O ASN A 172 27.373 8.946 1.827 1.00 11.51 O +ATOM 1257 CB ASN A 172 28.192 11.060 -0.532 1.00 13.17 C +ATOM 1258 CG ASN A 172 27.358 12.031 -1.325 1.00 10.03 C +ATOM 1259 OD1 ASN A 172 26.265 11.687 -1.772 1.00 12.85 O +ATOM 1260 ND2 ASN A 172 27.800 13.289 -1.402 1.00 11.93 N +ATOM 1261 N MET A 173 29.471 9.714 2.128 1.00 13.76 N +ATOM 1262 CA MET A 173 29.935 8.539 2.871 1.00 16.62 C +ATOM 1263 C MET A 173 29.092 8.354 4.163 1.00 16.58 C +ATOM 1264 O MET A 173 28.819 7.227 4.586 1.00 19.13 O +ATOM 1265 CB MET A 173 31.398 8.702 3.247 1.00 17.62 C +ATOM 1266 CG MET A 173 32.338 7.854 2.460 1.00 23.26 C +ATOM 1267 SD MET A 173 34.017 8.312 2.864 1.00 32.03 S +ATOM 1268 CE MET A 173 34.307 7.266 4.188 1.00 29.39 C +ATOM 1269 N ALA A 174 28.663 9.470 4.754 1.00 17.05 N +ATOM 1270 CA ALA A 174 27.835 9.472 5.962 1.00 14.33 C +ATOM 1271 C ALA A 174 26.601 8.608 5.745 1.00 16.93 C +ATOM 1272 O ALA A 174 26.114 7.948 6.670 1.00 14.88 O +ATOM 1273 CB ALA A 174 27.421 10.884 6.294 1.00 10.99 C +ATOM 1274 N PHE A 175 26.078 8.632 4.519 1.00 14.36 N +ATOM 1275 CA PHE A 175 24.917 7.838 4.181 1.00 13.00 C +ATOM 1276 C PHE A 175 25.253 6.365 4.106 1.00 15.17 C +ATOM 1277 O PHE A 175 24.567 5.535 4.702 1.00 16.62 O +ATOM 1278 CB PHE A 175 24.311 8.313 2.858 1.00 12.76 C +ATOM 1279 CG PHE A 175 23.361 9.439 3.026 1.00 10.48 C +ATOM 1280 CD1 PHE A 175 23.818 10.744 3.073 1.00 8.51 C +ATOM 1281 CD2 PHE A 175 22.010 9.191 3.238 1.00 11.17 C +ATOM 1282 CE1 PHE A 175 22.941 11.785 3.335 1.00 9.14 C +ATOM 1283 CE2 PHE A 175 21.125 10.229 3.504 1.00 10.02 C +ATOM 1284 CZ PHE A 175 21.586 11.521 3.556 1.00 9.79 C +ATOM 1285 N ASP A 176 26.332 6.037 3.399 1.00 14.95 N +ATOM 1286 CA ASP A 176 26.735 4.646 3.234 1.00 17.44 C +ATOM 1287 C ASP A 176 27.153 3.993 4.543 1.00 18.08 C +ATOM 1288 O ASP A 176 26.799 2.849 4.818 1.00 19.01 O +ATOM 1289 CB ASP A 176 27.901 4.538 2.235 1.00 19.57 C +ATOM 1290 CG ASP A 176 27.533 5.035 0.837 1.00 20.13 C +ATOM 1291 OD1 ASP A 176 27.199 6.220 0.683 1.00 26.47 O +ATOM 1292 OD2 ASP A 176 27.580 4.242 -0.106 1.00 24.00 O +ATOM 1293 N LEU A 177 27.932 4.721 5.331 1.00 19.00 N +ATOM 1294 CA LEU A 177 28.441 4.220 6.601 1.00 17.67 C +ATOM 1295 C LEU A 177 27.474 4.371 7.790 1.00 20.15 C +ATOM 1296 O LEU A 177 27.627 3.692 8.819 1.00 18.38 O +ATOM 1297 CB LEU A 177 29.801 4.857 6.886 1.00 14.15 C +ATOM 1298 CG LEU A 177 30.850 4.566 5.803 1.00 16.45 C +ATOM 1299 CD1 LEU A 177 32.185 5.090 6.198 1.00 15.35 C +ATOM 1300 CD2 LEU A 177 30.962 3.087 5.519 1.00 15.04 C +ATOM 1301 N GLY A 178 26.460 5.219 7.626 1.00 18.46 N +ATOM 1302 CA GLY A 178 25.467 5.422 8.666 1.00 21.95 C +ATOM 1303 C GLY A 178 24.779 4.107 8.988 1.00 23.51 C +ATOM 1304 O GLY A 178 24.450 3.821 10.139 1.00 21.43 O +ATOM 1305 N GLU A 179 24.598 3.279 7.968 1.00 25.37 N +ATOM 1306 CA GLU A 179 23.975 1.977 8.141 1.00 25.79 C +ATOM 1307 C GLU A 179 24.831 1.071 9.018 1.00 22.21 C +ATOM 1308 O GLU A 179 24.300 0.205 9.680 1.00 24.27 O +ATOM 1309 CB GLU A 179 23.723 1.313 6.782 1.00 32.99 C +ATOM 1310 CG GLU A 179 22.831 2.147 5.870 1.00 46.23 C +ATOM 1311 CD GLU A 179 22.460 1.433 4.526 1.00 54.93 C +ATOM 1312 OE1 GLU A 179 23.319 0.709 3.955 1.00 59.31 O +ATOM 1313 OE2 GLU A 179 21.310 1.630 4.055 1.00 58.46 O +ATOM 1314 N LYS A 180 26.146 1.282 9.033 1.00 20.21 N +ATOM 1315 CA LYS A 180 27.046 0.472 9.845 1.00 19.44 C +ATOM 1316 C LYS A 180 27.216 1.155 11.205 1.00 20.59 C +ATOM 1317 O LYS A 180 28.075 0.765 11.993 1.00 18.67 O +ATOM 1318 CB LYS A 180 28.437 0.407 9.224 1.00 21.02 C +ATOM 1319 CG LYS A 180 28.504 0.378 7.730 1.00 26.41 C +ATOM 1320 CD LYS A 180 28.088 -0.942 7.166 1.00 31.72 C +ATOM 1321 CE LYS A 180 28.810 -1.190 5.838 1.00 32.35 C +ATOM 1322 NZ LYS A 180 30.287 -0.988 6.012 1.00 36.11 N +ATOM 1323 N ASN A 181 26.458 2.228 11.424 1.00 18.78 N +ATOM 1324 CA ASN A 181 26.520 3.019 12.647 1.00 19.93 C +ATOM 1325 C ASN A 181 27.869 3.758 12.768 1.00 17.55 C +ATOM 1326 O ASN A 181 28.433 3.870 13.857 1.00 15.74 O +ATOM 1327 CB ASN A 181 26.240 2.145 13.881 1.00 20.50 C +ATOM 1328 CG ASN A 181 25.945 2.968 15.135 1.00 21.94 C +ATOM 1329 OD1 ASN A 181 26.416 2.632 16.214 1.00 25.99 O +ATOM 1330 ND2 ASN A 181 25.141 4.016 15.001 1.00 18.12 N +ATOM 1331 N ILE A 182 28.380 4.251 11.634 1.00 16.22 N +ATOM 1332 CA ILE A 182 29.641 4.996 11.590 1.00 14.27 C +ATOM 1333 C ILE A 182 29.357 6.453 11.213 1.00 16.60 C +ATOM 1334 O ILE A 182 28.593 6.720 10.277 1.00 16.88 O +ATOM 1335 CB ILE A 182 30.634 4.413 10.547 1.00 15.32 C +ATOM 1336 CG1 ILE A 182 30.928 2.940 10.856 1.00 14.47 C +ATOM 1337 CG2 ILE A 182 31.918 5.263 10.482 1.00 12.83 C +ATOM 1338 CD1 ILE A 182 31.880 2.259 9.880 1.00 15.37 C +ATOM 1339 N ARG A 183 29.941 7.389 11.963 1.00 15.16 N +ATOM 1340 CA ARG A 183 29.763 8.813 11.703 1.00 15.99 C +ATOM 1341 C ARG A 183 30.962 9.284 10.890 1.00 15.57 C +ATOM 1342 O ARG A 183 32.074 8.774 11.083 1.00 14.97 O +ATOM 1343 CB ARG A 183 29.681 9.612 13.019 1.00 18.14 C +ATOM 1344 CG ARG A 183 28.500 9.218 13.908 1.00 17.29 C +ATOM 1345 CD ARG A 183 28.326 10.162 15.086 1.00 21.59 C +ATOM 1346 NE ARG A 183 29.425 10.094 16.043 1.00 19.44 N +ATOM 1347 CZ ARG A 183 30.361 11.031 16.185 1.00 23.08 C +ATOM 1348 NH1 ARG A 183 30.362 12.121 15.420 1.00 18.83 N +ATOM 1349 NH2 ARG A 183 31.314 10.873 17.094 1.00 25.20 N +ATOM 1350 N VAL A 184 30.745 10.246 9.994 1.00 13.77 N +ATOM 1351 CA VAL A 184 31.822 10.751 9.152 1.00 12.22 C +ATOM 1352 C VAL A 184 31.715 12.255 9.129 1.00 8.93 C +ATOM 1353 O VAL A 184 30.661 12.788 8.827 1.00 12.43 O +ATOM 1354 CB VAL A 184 31.700 10.222 7.678 1.00 12.80 C +ATOM 1355 CG1 VAL A 184 32.964 10.539 6.904 1.00 8.95 C +ATOM 1356 CG2 VAL A 184 31.438 8.724 7.663 1.00 10.20 C +ATOM 1357 N ASN A 185 32.797 12.942 9.475 1.00 13.19 N +ATOM 1358 CA ASN A 185 32.809 14.403 9.477 1.00 13.57 C +ATOM 1359 C ASN A 185 34.174 14.884 9.012 1.00 12.90 C +ATOM 1360 O ASN A 185 35.107 14.092 8.833 1.00 14.36 O +ATOM 1361 CB ASN A 185 32.543 14.972 10.888 1.00 13.35 C +ATOM 1362 CG ASN A 185 31.191 14.578 11.434 1.00 15.37 C +ATOM 1363 OD1 ASN A 185 31.080 13.689 12.292 1.00 18.97 O +ATOM 1364 ND2 ASN A 185 30.147 15.205 10.927 1.00 9.73 N +ATOM 1365 N GLY A 186 34.282 16.186 8.807 1.00 12.87 N +ATOM 1366 CA GLY A 186 35.536 16.757 8.418 1.00 12.16 C +ATOM 1367 C GLY A 186 35.705 18.089 9.111 1.00 13.45 C +ATOM 1368 O GLY A 186 34.750 18.655 9.660 1.00 15.38 O +ATOM 1369 N ILE A 187 36.942 18.559 9.146 1.00 12.58 N +ATOM 1370 CA ILE A 187 37.261 19.861 9.700 1.00 16.17 C +ATOM 1371 C ILE A 187 38.018 20.579 8.580 1.00 15.36 C +ATOM 1372 O ILE A 187 38.963 20.017 8.006 1.00 15.61 O +ATOM 1373 CB ILE A 187 38.221 19.785 10.942 1.00 16.04 C +ATOM 1374 CG1 ILE A 187 37.513 19.129 12.132 1.00 16.83 C +ATOM 1375 CG2 ILE A 187 38.703 21.180 11.308 1.00 13.12 C +ATOM 1376 CD1 ILE A 187 38.452 18.702 13.229 1.00 16.78 C +ATOM 1377 N ALA A 188 37.610 21.813 8.302 1.00 16.15 N +ATOM 1378 CA ALA A 188 38.242 22.641 7.287 1.00 15.66 C +ATOM 1379 C ALA A 188 38.960 23.787 7.985 1.00 14.45 C +ATOM 1380 O ALA A 188 38.358 24.810 8.320 1.00 16.15 O +ATOM 1381 CB ALA A 188 37.199 23.179 6.320 1.00 15.21 C +ATOM 1382 N PRO A 189 40.261 23.630 8.224 1.00 15.79 N +ATOM 1383 CA PRO A 189 41.050 24.667 8.889 1.00 17.14 C +ATOM 1384 C PRO A 189 41.360 25.837 7.963 1.00 20.64 C +ATOM 1385 O PRO A 189 41.386 25.681 6.727 1.00 22.20 O +ATOM 1386 CB PRO A 189 42.360 23.938 9.229 1.00 13.72 C +ATOM 1387 CG PRO A 189 42.053 22.497 9.100 1.00 13.69 C +ATOM 1388 CD PRO A 189 41.089 22.446 7.959 1.00 15.76 C +ATOM 1389 N GLY A 190 41.530 27.008 8.568 1.00 20.32 N +ATOM 1390 CA GLY A 190 41.920 28.203 7.850 1.00 19.22 C +ATOM 1391 C GLY A 190 43.437 28.177 7.995 1.00 17.62 C +ATOM 1392 O GLY A 190 44.026 27.094 8.079 1.00 18.04 O +ATOM 1393 N ALA A 191 44.074 29.338 8.080 1.00 20.53 N +ATOM 1394 CA ALA A 191 45.535 29.395 8.211 1.00 23.56 C +ATOM 1395 C ALA A 191 45.995 28.871 9.571 1.00 24.40 C +ATOM 1396 O ALA A 191 45.715 29.484 10.601 1.00 24.68 O +ATOM 1397 CB ALA A 191 46.035 30.824 8.005 1.00 23.68 C +ATOM 1398 N ILE A 192 46.675 27.734 9.575 1.00 23.28 N +ATOM 1399 CA ILE A 192 47.156 27.147 10.811 1.00 25.21 C +ATOM 1400 C ILE A 192 48.680 27.174 10.796 1.00 28.41 C +ATOM 1401 O ILE A 192 49.313 26.719 9.834 1.00 28.69 O +ATOM 1402 CB ILE A 192 46.680 25.671 10.989 1.00 23.86 C +ATOM 1403 CG1 ILE A 192 45.155 25.551 10.872 1.00 21.72 C +ATOM 1404 CG2 ILE A 192 47.171 25.117 12.315 1.00 21.76 C +ATOM 1405 CD1 ILE A 192 44.366 26.480 11.785 1.00 19.84 C +ATOM 1406 N LEU A 193 49.264 27.692 11.874 1.00 31.38 N +ATOM 1407 CA LEU A 193 50.716 27.782 12.010 1.00 34.36 C +ATOM 1408 C LEU A 193 51.452 26.434 12.113 1.00 35.89 C +ATOM 1409 O LEU A 193 51.631 25.883 13.207 1.00 38.00 O +ATOM 1410 CB LEU A 193 51.076 28.649 13.214 1.00 37.39 C +ATOM 1411 CG LEU A 193 51.738 29.994 12.921 1.00 41.52 C +ATOM 1412 CD1 LEU A 193 52.944 29.790 12.009 1.00 42.07 C +ATOM 1413 CD2 LEU A 193 50.738 30.933 12.284 1.00 43.23 C +ATOM 1414 N THR A 194 51.862 25.904 10.964 1.00 34.71 N +ATOM 1415 CA THR A 194 52.607 24.649 10.887 1.00 32.41 C +ATOM 1416 C THR A 194 53.764 24.918 9.930 1.00 33.12 C +ATOM 1417 O THR A 194 53.861 26.007 9.354 1.00 29.18 O +ATOM 1418 CB THR A 194 51.747 23.489 10.318 1.00 32.80 C +ATOM 1419 OG1 THR A 194 51.173 23.885 9.061 1.00 32.92 O +ATOM 1420 CG2 THR A 194 50.638 23.093 11.305 1.00 28.08 C +ATOM 1421 N ASP A 195 54.645 23.943 9.753 1.00 34.22 N +ATOM 1422 CA ASP A 195 55.757 24.142 8.840 1.00 38.22 C +ATOM 1423 C ASP A 195 55.211 24.327 7.430 1.00 38.86 C +ATOM 1424 O ASP A 195 55.760 25.109 6.650 1.00 38.49 O +ATOM 1425 CB ASP A 195 56.731 22.970 8.903 1.00 41.87 C +ATOM 1426 CG ASP A 195 57.482 22.901 10.246 1.00 46.20 C +ATOM 1427 OD1 ASP A 195 58.015 23.949 10.688 1.00 44.98 O +ATOM 1428 OD2 ASP A 195 57.526 21.798 10.844 1.00 51.51 O +ATOM 1429 N ALA A 196 54.086 23.664 7.149 1.00 38.91 N +ATOM 1430 CA ALA A 196 53.417 23.743 5.851 1.00 39.05 C +ATOM 1431 C ALA A 196 52.978 25.176 5.536 1.00 40.05 C +ATOM 1432 O ALA A 196 53.269 25.693 4.463 1.00 38.96 O +ATOM 1433 CB ALA A 196 52.228 22.805 5.819 1.00 38.87 C +ATOM 1434 N LEU A 197 52.298 25.828 6.475 1.00 41.35 N +ATOM 1435 CA LEU A 197 51.869 27.206 6.251 1.00 42.42 C +ATOM 1436 C LEU A 197 53.103 28.077 6.124 1.00 44.46 C +ATOM 1437 O LEU A 197 53.167 28.948 5.265 1.00 42.81 O +ATOM 1438 CB LEU A 197 50.996 27.729 7.397 1.00 41.76 C +ATOM 1439 CG LEU A 197 50.547 29.195 7.277 1.00 41.98 C +ATOM 1440 CD1 LEU A 197 49.639 29.371 6.072 1.00 41.94 C +ATOM 1441 CD2 LEU A 197 49.830 29.634 8.523 1.00 41.25 C +ATOM 1442 N LYS A 198 54.094 27.809 6.967 1.00 47.98 N +ATOM 1443 CA LYS A 198 55.337 28.569 6.969 1.00 52.72 C +ATOM 1444 C LYS A 198 56.141 28.486 5.666 1.00 53.88 C +ATOM 1445 O LYS A 198 56.946 29.376 5.376 1.00 53.47 O +ATOM 1446 CB LYS A 198 56.197 28.164 8.168 1.00 55.89 C +ATOM 1447 CG LYS A 198 55.783 28.854 9.466 1.00 60.69 C +ATOM 1448 CD LYS A 198 55.741 27.900 10.653 1.00 64.26 C +ATOM 1449 CE LYS A 198 57.074 27.217 10.909 1.00 67.76 C +ATOM 1450 NZ LYS A 198 56.982 26.288 12.081 1.00 71.31 N +ATOM 1451 N SER A 199 55.887 27.456 4.862 1.00 53.66 N +ATOM 1452 CA SER A 199 56.598 27.291 3.602 1.00 54.94 C +ATOM 1453 C SER A 199 56.041 28.155 2.461 1.00 56.22 C +ATOM 1454 O SER A 199 56.683 28.312 1.421 1.00 56.51 O +ATOM 1455 CB SER A 199 56.579 25.825 3.181 1.00 54.73 C +ATOM 1456 OG SER A 199 55.269 25.429 2.828 1.00 54.71 O +ATOM 1457 N VAL A 200 54.852 28.715 2.648 1.00 57.02 N +ATOM 1458 CA VAL A 200 54.240 29.533 1.606 1.00 57.50 C +ATOM 1459 C VAL A 200 53.790 30.924 2.104 1.00 58.70 C +ATOM 1460 O VAL A 200 53.431 31.801 1.311 1.00 58.75 O +ATOM 1461 CB VAL A 200 53.057 28.749 0.940 1.00 55.45 C +ATOM 1462 CG1 VAL A 200 51.849 28.687 1.862 1.00 53.95 C +ATOM 1463 CG2 VAL A 200 52.704 29.348 -0.398 1.00 56.92 C +ATOM 1464 N ILE A 201 53.853 31.141 3.412 1.00 59.51 N +ATOM 1465 CA ILE A 201 53.440 32.412 3.992 1.00 59.50 C +ATOM 1466 C ILE A 201 54.595 33.406 4.028 1.00 59.46 C +ATOM 1467 O ILE A 201 55.755 33.023 4.174 1.00 59.56 O +ATOM 1468 CB ILE A 201 52.866 32.216 5.425 1.00 60.64 C +ATOM 1469 CG1 ILE A 201 52.168 33.490 5.897 1.00 61.78 C +ATOM 1470 CG2 ILE A 201 53.972 31.824 6.410 1.00 59.91 C +ATOM 1471 CD1 ILE A 201 51.562 33.379 7.291 1.00 64.72 C +ATOM 1472 N THR A 202 54.267 34.679 3.850 1.00 60.12 N +ATOM 1473 CA THR A 202 55.251 35.754 3.886 1.00 60.35 C +ATOM 1474 C THR A 202 54.646 36.826 4.803 1.00 61.24 C +ATOM 1475 O THR A 202 53.421 36.929 4.903 1.00 61.97 O +ATOM 1476 CB THR A 202 55.553 36.298 2.456 1.00 59.46 C +ATOM 1477 OG1 THR A 202 56.770 37.046 2.481 1.00 61.68 O +ATOM 1478 CG2 THR A 202 54.449 37.199 1.951 1.00 57.90 C +ATOM 1479 N PRO A 203 55.481 37.609 5.513 1.00 61.90 N +ATOM 1480 CA PRO A 203 54.953 38.645 6.411 1.00 61.92 C +ATOM 1481 C PRO A 203 53.893 39.563 5.798 1.00 61.35 C +ATOM 1482 O PRO A 203 53.018 40.057 6.508 1.00 60.02 O +ATOM 1483 CB PRO A 203 56.214 39.396 6.859 1.00 62.37 C +ATOM 1484 CG PRO A 203 57.233 39.073 5.795 1.00 62.15 C +ATOM 1485 CD PRO A 203 56.953 37.632 5.505 1.00 62.28 C +ATOM 1486 N GLU A 204 53.958 39.767 4.483 1.00 62.30 N +ATOM 1487 CA GLU A 204 52.975 40.597 3.787 1.00 63.42 C +ATOM 1488 C GLU A 204 51.656 39.836 3.719 1.00 60.60 C +ATOM 1489 O GLU A 204 50.585 40.412 3.900 1.00 60.49 O +ATOM 1490 CB GLU A 204 53.423 40.925 2.361 1.00 68.82 C +ATOM 1491 CG GLU A 204 54.757 41.638 2.247 1.00 76.97 C +ATOM 1492 CD GLU A 204 55.934 40.670 2.103 1.00 81.35 C +ATOM 1493 OE1 GLU A 204 55.964 39.903 1.108 1.00 84.81 O +ATOM 1494 OE2 GLU A 204 56.827 40.691 2.979 1.00 84.12 O +ATOM 1495 N ILE A 205 51.748 38.539 3.439 1.00 56.89 N +ATOM 1496 CA ILE A 205 50.581 37.670 3.355 1.00 54.06 C +ATOM 1497 C ILE A 205 49.923 37.527 4.738 1.00 52.89 C +ATOM 1498 O ILE A 205 48.705 37.649 4.873 1.00 50.63 O +ATOM 1499 CB ILE A 205 50.973 36.278 2.798 1.00 52.12 C +ATOM 1500 CG1 ILE A 205 51.381 36.403 1.329 1.00 52.39 C +ATOM 1501 CG2 ILE A 205 49.827 35.297 2.937 1.00 51.42 C +ATOM 1502 CD1 ILE A 205 51.923 35.118 0.728 1.00 52.44 C +ATOM 1503 N GLU A 206 50.741 37.340 5.769 1.00 52.12 N +ATOM 1504 CA GLU A 206 50.232 37.187 7.122 1.00 52.29 C +ATOM 1505 C GLU A 206 49.389 38.371 7.535 1.00 50.62 C +ATOM 1506 O GLU A 206 48.310 38.206 8.090 1.00 48.75 O +ATOM 1507 CB GLU A 206 51.363 37.037 8.120 1.00 54.86 C +ATOM 1508 CG GLU A 206 50.834 36.753 9.503 1.00 61.11 C +ATOM 1509 CD GLU A 206 51.866 36.852 10.554 1.00 63.67 C +ATOM 1510 OE1 GLU A 206 52.818 36.038 10.543 1.00 65.11 O +ATOM 1511 OE2 GLU A 206 51.722 37.742 11.417 1.00 67.50 O +ATOM 1512 N GLN A 207 49.892 39.566 7.266 1.00 50.66 N +ATOM 1513 CA GLN A 207 49.171 40.777 7.612 1.00 52.53 C +ATOM 1514 C GLN A 207 47.819 40.871 6.935 1.00 50.64 C +ATOM 1515 O GLN A 207 46.853 41.330 7.549 1.00 49.52 O +ATOM 1516 CB GLN A 207 50.009 42.017 7.308 1.00 58.57 C +ATOM 1517 CG GLN A 207 51.139 42.227 8.307 1.00 68.93 C +ATOM 1518 CD GLN A 207 50.664 42.035 9.795 1.00 75.08 C +ATOM 1519 OE1 GLN A 207 51.216 41.212 10.533 1.00 78.40 O +ATOM 1520 NE2 GLN A 207 49.633 42.780 10.198 1.00 77.84 N +ATOM 1521 N LYS A 208 47.752 40.438 5.677 1.00 49.30 N +ATOM 1522 CA LYS A 208 46.504 40.460 4.920 1.00 46.73 C +ATOM 1523 C LYS A 208 45.561 39.459 5.548 1.00 41.54 C +ATOM 1524 O LYS A 208 44.385 39.750 5.761 1.00 40.83 O +ATOM 1525 CB LYS A 208 46.720 40.070 3.456 1.00 52.86 C +ATOM 1526 CG LYS A 208 45.427 40.113 2.615 1.00 60.51 C +ATOM 1527 CD LYS A 208 45.474 39.214 1.357 1.00 65.90 C +ATOM 1528 CE LYS A 208 45.116 37.747 1.657 1.00 68.23 C +ATOM 1529 NZ LYS A 208 43.677 37.532 2.039 1.00 70.58 N +ATOM 1530 N MET A 209 46.083 38.272 5.829 1.00 37.09 N +ATOM 1531 CA MET A 209 45.292 37.220 6.444 1.00 34.58 C +ATOM 1532 C MET A 209 44.643 37.751 7.715 1.00 32.86 C +ATOM 1533 O MET A 209 43.416 37.695 7.866 1.00 30.16 O +ATOM 1534 CB MET A 209 46.166 36.010 6.764 1.00 33.29 C +ATOM 1535 CG MET A 209 46.766 35.352 5.538 1.00 34.50 C +ATOM 1536 SD MET A 209 47.692 33.856 5.922 1.00 35.99 S +ATOM 1537 CE MET A 209 47.367 32.838 4.441 1.00 35.47 C +ATOM 1538 N LEU A 210 45.463 38.343 8.581 1.00 31.76 N +ATOM 1539 CA LEU A 210 44.978 38.894 9.841 1.00 31.16 C +ATOM 1540 C LEU A 210 43.954 39.992 9.647 1.00 31.60 C +ATOM 1541 O LEU A 210 42.971 40.045 10.379 1.00 31.97 O +ATOM 1542 CB LEU A 210 46.132 39.398 10.714 1.00 31.11 C +ATOM 1543 CG LEU A 210 47.067 38.311 11.259 1.00 33.57 C +ATOM 1544 CD1 LEU A 210 48.211 38.915 12.069 1.00 32.97 C +ATOM 1545 CD2 LEU A 210 46.269 37.321 12.090 1.00 34.21 C +ATOM 1546 N GLN A 211 44.135 40.848 8.648 1.00 34.03 N +ATOM 1547 CA GLN A 211 43.157 41.908 8.465 1.00 37.95 C +ATOM 1548 C GLN A 211 41.804 41.392 7.979 1.00 37.18 C +ATOM 1549 O GLN A 211 40.816 42.125 7.986 1.00 37.14 O +ATOM 1550 CB GLN A 211 43.690 43.042 7.589 1.00 41.57 C +ATOM 1551 CG GLN A 211 44.180 42.615 6.243 1.00 53.10 C +ATOM 1552 CD GLN A 211 44.810 43.782 5.428 1.00 60.64 C +ATOM 1553 OE1 GLN A 211 44.711 43.812 4.194 1.00 63.69 O +ATOM 1554 NE2 GLN A 211 45.461 44.721 6.122 1.00 62.74 N +ATOM 1555 N HIS A 212 41.747 40.116 7.610 1.00 36.20 N +ATOM 1556 CA HIS A 212 40.495 39.521 7.151 1.00 36.21 C +ATOM 1557 C HIS A 212 39.954 38.479 8.127 1.00 32.08 C +ATOM 1558 O HIS A 212 39.017 37.750 7.811 1.00 30.42 O +ATOM 1559 CB HIS A 212 40.673 38.926 5.750 1.00 43.29 C +ATOM 1560 CG HIS A 212 41.051 39.948 4.721 1.00 52.06 C +ATOM 1561 ND1 HIS A 212 40.347 41.125 4.542 1.00 55.51 N +ATOM 1562 CD2 HIS A 212 42.104 40.007 3.868 1.00 53.50 C +ATOM 1563 CE1 HIS A 212 40.951 41.865 3.630 1.00 55.80 C +ATOM 1564 NE2 HIS A 212 42.021 41.211 3.206 1.00 56.52 N +ATOM 1565 N THR A 213 40.539 38.439 9.320 1.00 27.48 N +ATOM 1566 CA THR A 213 40.133 37.505 10.368 1.00 25.18 C +ATOM 1567 C THR A 213 39.607 38.268 11.604 1.00 23.16 C +ATOM 1568 O THR A 213 40.376 38.935 12.303 1.00 23.72 O +ATOM 1569 CB THR A 213 41.330 36.610 10.753 1.00 25.70 C +ATOM 1570 OG1 THR A 213 41.829 35.975 9.570 1.00 25.31 O +ATOM 1571 CG2 THR A 213 40.930 35.537 11.747 1.00 23.86 C +ATOM 1572 N PRO A 214 38.283 38.218 11.850 1.00 21.22 N +ATOM 1573 CA PRO A 214 37.620 38.884 12.978 1.00 22.02 C +ATOM 1574 C PRO A 214 38.314 38.590 14.320 1.00 22.81 C +ATOM 1575 O PRO A 214 38.619 39.522 15.067 1.00 24.29 O +ATOM 1576 CB PRO A 214 36.211 38.303 12.927 1.00 22.26 C +ATOM 1577 CG PRO A 214 35.997 38.099 11.481 1.00 19.51 C +ATOM 1578 CD PRO A 214 37.296 37.478 11.047 1.00 20.09 C +ATOM 1579 N ILE A 215 38.520 37.308 14.641 1.00 22.59 N +ATOM 1580 CA ILE A 215 39.229 36.916 15.865 1.00 22.20 C +ATOM 1581 C ILE A 215 40.679 36.956 15.397 1.00 23.97 C +ATOM 1582 O ILE A 215 41.269 35.955 14.992 1.00 24.01 O +ATOM 1583 CB ILE A 215 38.832 35.513 16.344 1.00 20.66 C +ATOM 1584 CG1 ILE A 215 37.351 35.482 16.762 1.00 20.05 C +ATOM 1585 CG2 ILE A 215 39.738 35.066 17.463 1.00 21.13 C +ATOM 1586 CD1 ILE A 215 36.883 36.677 17.581 1.00 20.46 C +ATOM 1587 N ARG A 216 41.228 38.160 15.449 1.00 27.32 N +ATOM 1588 CA ARG A 216 42.549 38.456 14.948 1.00 28.63 C +ATOM 1589 C ARG A 216 43.778 37.715 15.431 1.00 28.74 C +ATOM 1590 O ARG A 216 44.542 38.197 16.269 1.00 29.66 O +ATOM 1591 CB ARG A 216 42.781 39.968 14.954 1.00 33.14 C +ATOM 1592 CG ARG A 216 43.827 40.437 13.932 1.00 40.11 C +ATOM 1593 CD ARG A 216 43.905 41.967 13.851 1.00 47.00 C +ATOM 1594 NE ARG A 216 44.984 42.435 12.973 1.00 54.31 N +ATOM 1595 CZ ARG A 216 46.277 42.473 13.303 1.00 57.05 C +ATOM 1596 NH1 ARG A 216 46.689 42.071 14.507 1.00 58.99 N +ATOM 1597 NH2 ARG A 216 47.167 42.918 12.422 1.00 58.59 N +ATOM 1598 N ARG A 217 43.997 36.563 14.816 1.00 27.22 N +ATOM 1599 CA ARG A 217 45.155 35.736 15.077 1.00 25.29 C +ATOM 1600 C ARG A 217 45.113 34.579 14.106 1.00 24.52 C +ATOM 1601 O ARG A 217 44.091 34.338 13.477 1.00 23.24 O +ATOM 1602 CB ARG A 217 45.169 35.208 16.512 1.00 25.24 C +ATOM 1603 CG ARG A 217 44.163 34.118 16.835 1.00 22.77 C +ATOM 1604 CD ARG A 217 44.590 33.460 18.128 1.00 23.31 C +ATOM 1605 NE ARG A 217 43.626 32.508 18.652 1.00 20.96 N +ATOM 1606 CZ ARG A 217 43.643 31.208 18.380 1.00 23.59 C +ATOM 1607 NH1 ARG A 217 44.547 30.714 17.541 1.00 24.49 N +ATOM 1608 NH2 ARG A 217 42.730 30.406 18.920 1.00 21.64 N +ATOM 1609 N LEU A 218 46.245 33.914 13.942 1.00 24.46 N +ATOM 1610 CA LEU A 218 46.323 32.750 13.079 1.00 25.87 C +ATOM 1611 C LEU A 218 46.001 31.537 13.955 1.00 26.99 C +ATOM 1612 O LEU A 218 46.168 31.575 15.183 1.00 26.48 O +ATOM 1613 CB LEU A 218 47.720 32.636 12.455 1.00 27.88 C +ATOM 1614 CG LEU A 218 47.966 33.088 10.999 1.00 28.03 C +ATOM 1615 CD1 LEU A 218 46.978 34.152 10.540 1.00 26.44 C +ATOM 1616 CD2 LEU A 218 49.382 33.594 10.865 1.00 26.70 C +ATOM 1617 N GLY A 219 45.500 30.480 13.326 1.00 26.04 N +ATOM 1618 CA GLY A 219 45.142 29.277 14.040 1.00 23.82 C +ATOM 1619 C GLY A 219 46.366 28.551 14.528 1.00 26.57 C +ATOM 1620 O GLY A 219 47.478 28.804 14.062 1.00 25.81 O +ATOM 1621 N GLN A 220 46.136 27.607 15.433 1.00 26.31 N +ATOM 1622 CA GLN A 220 47.178 26.800 16.042 1.00 25.84 C +ATOM 1623 C GLN A 220 46.739 25.358 15.943 1.00 21.95 C +ATOM 1624 O GLN A 220 45.544 25.071 15.952 1.00 21.91 O +ATOM 1625 CB GLN A 220 47.293 27.158 17.525 1.00 30.48 C +ATOM 1626 CG GLN A 220 47.829 28.543 17.805 1.00 38.72 C +ATOM 1627 CD GLN A 220 49.276 28.676 17.374 1.00 44.03 C +ATOM 1628 OE1 GLN A 220 49.988 27.675 17.220 1.00 46.95 O +ATOM 1629 NE2 GLN A 220 49.725 29.908 17.185 1.00 46.39 N +ATOM 1630 N PRO A 221 47.691 24.423 15.868 1.00 21.72 N +ATOM 1631 CA PRO A 221 47.314 23.009 15.782 1.00 20.82 C +ATOM 1632 C PRO A 221 46.303 22.609 16.879 1.00 21.54 C +ATOM 1633 O PRO A 221 45.424 21.771 16.654 1.00 20.15 O +ATOM 1634 CB PRO A 221 48.655 22.296 15.954 1.00 20.21 C +ATOM 1635 CG PRO A 221 49.615 23.238 15.286 1.00 20.86 C +ATOM 1636 CD PRO A 221 49.153 24.594 15.787 1.00 21.67 C +ATOM 1637 N GLN A 222 46.418 23.225 18.059 1.00 20.99 N +ATOM 1638 CA GLN A 222 45.517 22.919 19.165 1.00 20.78 C +ATOM 1639 C GLN A 222 44.054 23.277 18.865 1.00 20.19 C +ATOM 1640 O GLN A 222 43.141 22.587 19.327 1.00 18.78 O +ATOM 1641 CB GLN A 222 45.988 23.600 20.449 1.00 21.35 C +ATOM 1642 CG GLN A 222 45.278 23.087 21.689 1.00 23.75 C +ATOM 1643 CD GLN A 222 45.466 21.586 21.892 1.00 25.43 C +ATOM 1644 OE1 GLN A 222 46.590 21.108 22.038 1.00 29.53 O +ATOM 1645 NE2 GLN A 222 44.368 20.843 21.911 1.00 26.56 N +ATOM 1646 N ASP A 223 43.831 24.339 18.091 1.00 18.95 N +ATOM 1647 CA ASP A 223 42.474 24.743 17.717 1.00 18.67 C +ATOM 1648 C ASP A 223 41.801 23.614 16.943 1.00 18.32 C +ATOM 1649 O ASP A 223 40.617 23.329 17.119 1.00 18.94 O +ATOM 1650 CB ASP A 223 42.514 25.981 16.829 1.00 19.45 C +ATOM 1651 CG ASP A 223 43.009 27.174 17.543 1.00 22.57 C +ATOM 1652 OD1 ASP A 223 42.525 27.435 18.664 1.00 22.16 O +ATOM 1653 OD2 ASP A 223 43.867 27.885 16.990 1.00 22.24 O +ATOM 1654 N ILE A 224 42.578 22.958 16.094 1.00 17.74 N +ATOM 1655 CA ILE A 224 42.054 21.863 15.303 1.00 17.63 C +ATOM 1656 C ILE A 224 41.905 20.608 16.154 1.00 19.00 C +ATOM 1657 O ILE A 224 40.918 19.882 16.010 1.00 17.87 O +ATOM 1658 CB ILE A 224 42.949 21.564 14.082 1.00 17.29 C +ATOM 1659 CG1 ILE A 224 43.185 22.854 13.288 1.00 14.41 C +ATOM 1660 CG2 ILE A 224 42.310 20.477 13.218 1.00 15.09 C +ATOM 1661 CD1 ILE A 224 41.895 23.555 12.846 1.00 14.60 C +ATOM 1662 N ALA A 225 42.872 20.349 17.038 1.00 18.11 N +ATOM 1663 CA ALA A 225 42.800 19.161 17.893 1.00 16.91 C +ATOM 1664 C ALA A 225 41.566 19.227 18.811 1.00 15.22 C +ATOM 1665 O ALA A 225 40.886 18.231 19.014 1.00 15.23 O +ATOM 1666 CB ALA A 225 44.088 18.990 18.696 1.00 16.35 C +ATOM 1667 N ASN A 226 41.218 20.422 19.275 1.00 16.08 N +ATOM 1668 CA ASN A 226 40.053 20.580 20.143 1.00 16.77 C +ATOM 1669 C ASN A 226 38.782 20.203 19.397 1.00 17.60 C +ATOM 1670 O ASN A 226 37.968 19.430 19.903 1.00 17.40 O +ATOM 1671 CB ASN A 226 39.935 22.015 20.691 1.00 16.92 C +ATOM 1672 CG ASN A 226 41.023 22.343 21.794 1.00 18.61 C +ATOM 1673 OD1 ASN A 226 41.626 21.444 22.382 1.00 16.77 O +ATOM 1674 ND2 ASN A 226 41.270 23.625 22.012 1.00 20.30 N +ATOM 1675 N ALA A 227 38.643 20.711 18.173 1.00 16.24 N +ATOM 1676 CA ALA A 227 37.477 20.418 17.352 1.00 14.77 C +ATOM 1677 C ALA A 227 37.416 18.924 17.003 1.00 13.57 C +ATOM 1678 O ALA A 227 36.350 18.308 17.049 1.00 13.47 O +ATOM 1679 CB ALA A 227 37.496 21.289 16.090 1.00 18.45 C +ATOM 1680 N ALA A 228 38.569 18.336 16.700 1.00 14.22 N +ATOM 1681 CA ALA A 228 38.653 16.927 16.371 1.00 13.52 C +ATOM 1682 C ALA A 228 38.193 16.088 17.559 1.00 15.68 C +ATOM 1683 O ALA A 228 37.466 15.103 17.381 1.00 16.86 O +ATOM 1684 CB ALA A 228 40.069 16.564 15.995 1.00 12.87 C +ATOM 1685 N LEU A 229 38.627 16.472 18.766 1.00 15.74 N +ATOM 1686 CA LEU A 229 38.250 15.750 20.000 1.00 15.91 C +ATOM 1687 C LEU A 229 36.749 15.722 20.128 1.00 12.32 C +ATOM 1688 O LEU A 229 36.163 14.656 20.282 1.00 14.71 O +ATOM 1689 CB LEU A 229 38.842 16.414 21.253 1.00 16.56 C +ATOM 1690 CG LEU A 229 38.479 15.714 22.584 1.00 16.63 C +ATOM 1691 CD1 LEU A 229 38.987 14.266 22.596 1.00 15.30 C +ATOM 1692 CD2 LEU A 229 39.094 16.495 23.727 1.00 15.02 C +ATOM 1693 N PHE A 230 36.131 16.894 20.027 1.00 14.12 N +ATOM 1694 CA PHE A 230 34.685 17.001 20.114 1.00 16.05 C +ATOM 1695 C PHE A 230 33.960 16.127 19.074 1.00 16.23 C +ATOM 1696 O PHE A 230 33.096 15.306 19.427 1.00 13.83 O +ATOM 1697 CB PHE A 230 34.229 18.451 19.955 1.00 14.45 C +ATOM 1698 CG PHE A 230 32.739 18.591 19.826 1.00 19.26 C +ATOM 1699 CD1 PHE A 230 31.905 18.329 20.915 1.00 17.98 C +ATOM 1700 CD2 PHE A 230 32.154 18.894 18.590 1.00 19.19 C +ATOM 1701 CE1 PHE A 230 30.511 18.359 20.772 1.00 18.72 C +ATOM 1702 CE2 PHE A 230 30.762 18.924 18.436 1.00 20.05 C +ATOM 1703 CZ PHE A 230 29.937 18.655 19.532 1.00 19.67 C +ATOM 1704 N LEU A 231 34.325 16.294 17.803 1.00 15.94 N +ATOM 1705 CA LEU A 231 33.678 15.545 16.722 1.00 17.25 C +ATOM 1706 C LEU A 231 33.810 14.041 16.849 1.00 14.73 C +ATOM 1707 O LEU A 231 32.912 13.312 16.452 1.00 18.93 O +ATOM 1708 CB LEU A 231 34.163 16.033 15.344 1.00 15.18 C +ATOM 1709 CG LEU A 231 33.622 17.413 14.963 1.00 14.86 C +ATOM 1710 CD1 LEU A 231 34.362 17.987 13.761 1.00 16.65 C +ATOM 1711 CD2 LEU A 231 32.126 17.316 14.720 1.00 16.82 C +ATOM 1712 N CYS A 232 34.907 13.578 17.433 1.00 16.16 N +ATOM 1713 CA CYS A 232 35.122 12.146 17.616 1.00 16.91 C +ATOM 1714 C CYS A 232 34.646 11.595 18.960 1.00 17.18 C +ATOM 1715 O CYS A 232 34.745 10.388 19.201 1.00 17.02 O +ATOM 1716 CB CYS A 232 36.603 11.808 17.442 1.00 17.46 C +ATOM 1717 SG CYS A 232 37.213 12.099 15.758 1.00 17.98 S +ATOM 1718 N SER A 233 34.124 12.469 19.816 1.00 18.62 N +ATOM 1719 CA SER A 233 33.683 12.078 21.158 1.00 17.96 C +ATOM 1720 C SER A 233 32.223 11.710 21.237 1.00 18.40 C +ATOM 1721 O SER A 233 31.434 12.086 20.370 1.00 19.88 O +ATOM 1722 CB SER A 233 33.921 13.232 22.136 1.00 15.73 C +ATOM 1723 OG SER A 233 32.863 14.195 22.105 1.00 15.41 O +ATOM 1724 N PRO A 234 31.818 11.025 22.326 1.00 17.66 N +ATOM 1725 CA PRO A 234 30.414 10.642 22.493 1.00 15.52 C +ATOM 1726 C PRO A 234 29.508 11.885 22.551 1.00 13.81 C +ATOM 1727 O PRO A 234 28.317 11.801 22.280 1.00 17.32 O +ATOM 1728 CB PRO A 234 30.427 9.900 23.834 1.00 13.94 C +ATOM 1729 CG PRO A 234 31.756 9.273 23.845 1.00 14.75 C +ATOM 1730 CD PRO A 234 32.658 10.372 23.351 1.00 15.86 C +ATOM 1731 N ALA A 235 30.063 13.042 22.894 1.00 12.30 N +ATOM 1732 CA ALA A 235 29.261 14.255 22.956 1.00 13.87 C +ATOM 1733 C ALA A 235 28.704 14.647 21.570 1.00 16.37 C +ATOM 1734 O ALA A 235 27.758 15.436 21.477 1.00 15.52 O +ATOM 1735 CB ALA A 235 30.078 15.380 23.524 1.00 15.77 C +ATOM 1736 N ALA A 236 29.303 14.106 20.506 1.00 16.09 N +ATOM 1737 CA ALA A 236 28.881 14.386 19.125 1.00 16.01 C +ATOM 1738 C ALA A 236 28.232 13.165 18.459 1.00 17.99 C +ATOM 1739 O ALA A 236 28.276 13.023 17.237 1.00 18.05 O +ATOM 1740 CB ALA A 236 30.076 14.852 18.304 1.00 12.22 C +ATOM 1741 N SER A 237 27.566 12.322 19.240 1.00 15.76 N +ATOM 1742 CA SER A 237 26.949 11.116 18.707 1.00 16.22 C +ATOM 1743 C SER A 237 25.878 11.276 17.610 1.00 13.35 C +ATOM 1744 O SER A 237 25.532 10.297 16.960 1.00 15.65 O +ATOM 1745 CB SER A 237 26.427 10.230 19.851 1.00 16.36 C +ATOM 1746 OG SER A 237 25.432 10.907 20.608 1.00 18.70 O +ATOM 1747 N TRP A 238 25.331 12.469 17.415 1.00 11.23 N +ATOM 1748 CA TRP A 238 24.327 12.640 16.376 1.00 12.45 C +ATOM 1749 C TRP A 238 24.803 13.668 15.354 1.00 11.59 C +ATOM 1750 O TRP A 238 23.999 14.336 14.707 1.00 14.55 O +ATOM 1751 CB TRP A 238 22.972 13.056 16.954 1.00 10.14 C +ATOM 1752 CG TRP A 238 21.813 12.625 16.096 1.00 10.88 C +ATOM 1753 CD1 TRP A 238 21.573 11.362 15.612 1.00 11.52 C +ATOM 1754 CD2 TRP A 238 20.748 13.448 15.596 1.00 10.21 C +ATOM 1755 NE1 TRP A 238 20.432 11.356 14.845 1.00 11.28 N +ATOM 1756 CE2 TRP A 238 19.907 12.619 14.818 1.00 10.13 C +ATOM 1757 CE3 TRP A 238 20.428 14.805 15.733 1.00 11.28 C +ATOM 1758 CZ2 TRP A 238 18.768 13.100 14.177 1.00 10.39 C +ATOM 1759 CZ3 TRP A 238 19.291 15.286 15.098 1.00 13.31 C +ATOM 1760 CH2 TRP A 238 18.470 14.429 14.329 1.00 11.61 C +ATOM 1761 N VAL A 239 26.110 13.844 15.267 1.00 11.35 N +ATOM 1762 CA VAL A 239 26.688 14.777 14.315 1.00 12.79 C +ATOM 1763 C VAL A 239 27.387 13.952 13.240 1.00 13.98 C +ATOM 1764 O VAL A 239 28.326 13.213 13.533 1.00 12.70 O +ATOM 1765 CB VAL A 239 27.700 15.724 14.982 1.00 13.64 C +ATOM 1766 CG1 VAL A 239 28.436 16.572 13.920 1.00 14.22 C +ATOM 1767 CG2 VAL A 239 26.970 16.653 15.963 1.00 13.47 C +ATOM 1768 N SER A 240 26.899 14.036 12.002 1.00 14.84 N +ATOM 1769 CA SER A 240 27.511 13.272 10.910 1.00 12.86 C +ATOM 1770 C SER A 240 27.313 14.018 9.599 1.00 10.91 C +ATOM 1771 O SER A 240 26.414 14.844 9.492 1.00 10.29 O +ATOM 1772 CB SER A 240 26.910 11.863 10.812 1.00 10.03 C +ATOM 1773 OG SER A 240 27.747 11.012 10.042 1.00 16.20 O +ATOM 1774 N GLY A 241 28.192 13.742 8.640 1.00 14.22 N +ATOM 1775 CA GLY A 241 28.145 14.384 7.336 1.00 16.27 C +ATOM 1776 C GLY A 241 28.440 15.869 7.360 1.00 16.89 C +ATOM 1777 O GLY A 241 28.102 16.580 6.415 1.00 16.52 O +ATOM 1778 N GLN A 242 29.131 16.338 8.396 1.00 15.59 N +ATOM 1779 CA GLN A 242 29.426 17.766 8.535 1.00 13.15 C +ATOM 1780 C GLN A 242 30.871 18.160 8.363 1.00 10.61 C +ATOM 1781 O GLN A 242 31.768 17.352 8.565 1.00 16.06 O +ATOM 1782 CB GLN A 242 28.947 18.287 9.899 1.00 12.93 C +ATOM 1783 CG GLN A 242 27.511 17.978 10.230 1.00 11.64 C +ATOM 1784 CD GLN A 242 26.560 18.473 9.202 1.00 12.43 C +ATOM 1785 OE1 GLN A 242 25.741 17.721 8.680 1.00 16.81 O +ATOM 1786 NE2 GLN A 242 26.661 19.731 8.880 1.00 14.15 N +ATOM 1787 N ILE A 243 31.083 19.406 7.967 1.00 10.88 N +ATOM 1788 CA ILE A 243 32.408 19.964 7.809 1.00 12.63 C +ATOM 1789 C ILE A 243 32.424 21.173 8.746 1.00 15.13 C +ATOM 1790 O ILE A 243 31.658 22.133 8.560 1.00 15.12 O +ATOM 1791 CB ILE A 243 32.690 20.529 6.370 1.00 13.45 C +ATOM 1792 CG1 ILE A 243 32.496 19.468 5.290 1.00 10.64 C +ATOM 1793 CG2 ILE A 243 34.117 21.082 6.291 1.00 11.84 C +ATOM 1794 CD1 ILE A 243 33.461 18.316 5.360 1.00 13.21 C +ATOM 1795 N LEU A 244 33.299 21.152 9.739 1.00 14.06 N +ATOM 1796 CA LEU A 244 33.389 22.283 10.637 1.00 14.62 C +ATOM 1797 C LEU A 244 34.589 23.134 10.246 1.00 13.41 C +ATOM 1798 O LEU A 244 35.711 22.631 10.180 1.00 15.14 O +ATOM 1799 CB LEU A 244 33.531 21.803 12.092 1.00 16.16 C +ATOM 1800 CG LEU A 244 33.706 22.905 13.144 1.00 17.10 C +ATOM 1801 CD1 LEU A 244 32.536 23.881 13.129 1.00 12.85 C +ATOM 1802 CD2 LEU A 244 33.851 22.221 14.500 1.00 17.03 C +ATOM 1803 N THR A 245 34.351 24.422 10.004 1.00 14.92 N +ATOM 1804 CA THR A 245 35.417 25.344 9.624 1.00 16.68 C +ATOM 1805 C THR A 245 35.951 26.070 10.853 1.00 16.72 C +ATOM 1806 O THR A 245 35.181 26.672 11.606 1.00 18.77 O +ATOM 1807 CB THR A 245 34.916 26.375 8.584 1.00 15.58 C +ATOM 1808 OG1 THR A 245 34.607 25.681 7.363 1.00 17.63 O +ATOM 1809 CG2 THR A 245 35.976 27.456 8.305 1.00 14.66 C +ATOM 1810 N VAL A 246 37.263 25.994 11.041 1.00 18.16 N +ATOM 1811 CA VAL A 246 37.960 26.627 12.166 1.00 17.67 C +ATOM 1812 C VAL A 246 38.795 27.693 11.465 1.00 17.27 C +ATOM 1813 O VAL A 246 39.841 27.399 10.862 1.00 18.42 O +ATOM 1814 CB VAL A 246 38.825 25.579 12.927 1.00 18.82 C +ATOM 1815 CG1 VAL A 246 39.475 26.208 14.176 1.00 18.82 C +ATOM 1816 CG2 VAL A 246 37.955 24.375 13.335 1.00 14.29 C +ATOM 1817 N SER A 247 38.321 28.929 11.550 1.00 16.90 N +ATOM 1818 CA SER A 247 38.924 30.016 10.799 1.00 20.57 C +ATOM 1819 C SER A 247 38.998 31.388 11.458 1.00 20.41 C +ATOM 1820 O SER A 247 39.370 32.370 10.796 1.00 19.30 O +ATOM 1821 CB SER A 247 38.059 30.192 9.551 1.00 20.78 C +ATOM 1822 OG SER A 247 36.719 30.480 9.968 1.00 20.05 O +ATOM 1823 N GLY A 248 38.581 31.496 12.716 1.00 19.54 N +ATOM 1824 CA GLY A 248 38.602 32.795 13.360 1.00 15.10 C +ATOM 1825 C GLY A 248 37.504 33.675 12.790 1.00 16.89 C +ATOM 1826 O GLY A 248 37.504 34.885 13.023 1.00 16.72 O +ATOM 1827 N GLY A 249 36.577 33.064 12.041 1.00 16.08 N +ATOM 1828 CA GLY A 249 35.469 33.789 11.439 1.00 18.06 C +ATOM 1829 C GLY A 249 35.821 34.500 10.137 1.00 20.15 C +ATOM 1830 O GLY A 249 34.989 35.209 9.550 1.00 20.42 O +ATOM 1831 N GLY A 250 37.041 34.301 9.661 1.00 19.76 N +ATOM 1832 CA GLY A 250 37.451 34.982 8.451 1.00 21.45 C +ATOM 1833 C GLY A 250 37.958 34.067 7.368 1.00 23.07 C +ATOM 1834 O GLY A 250 37.618 32.879 7.318 1.00 23.02 O +ATOM 1835 N VAL A 251 38.792 34.635 6.507 1.00 24.48 N +ATOM 1836 CA VAL A 251 39.368 33.918 5.381 1.00 27.29 C +ATOM 1837 C VAL A 251 40.836 34.313 5.223 1.00 27.08 C +ATOM 1838 O VAL A 251 41.175 35.500 5.170 1.00 29.27 O +ATOM 1839 CB VAL A 251 38.625 34.269 4.053 1.00 28.87 C +ATOM 1840 CG1 VAL A 251 39.073 33.332 2.941 1.00 28.68 C +ATOM 1841 CG2 VAL A 251 37.105 34.197 4.239 1.00 30.33 C +ATOM 1842 N GLN A 252 41.700 33.313 5.138 1.00 26.18 N +ATOM 1843 CA GLN A 252 43.125 33.545 4.980 1.00 27.32 C +ATOM 1844 C GLN A 252 43.546 32.917 3.643 1.00 28.01 C +ATOM 1845 O GLN A 252 43.452 31.694 3.437 1.00 24.52 O +ATOM 1846 CB GLN A 252 43.910 32.934 6.161 1.00 27.74 C +ATOM 1847 CG GLN A 252 43.445 33.367 7.580 1.00 22.77 C +ATOM 1848 CD GLN A 252 42.221 32.577 8.081 1.00 22.19 C +ATOM 1849 OE1 GLN A 252 42.138 31.367 7.884 1.00 23.39 O +ATOM 1850 NE2 GLN A 252 41.277 33.266 8.712 1.00 18.25 N +ATOM 1851 N GLU A 253 43.954 33.771 2.716 1.00 30.62 N +ATOM 1852 CA GLU A 253 44.357 33.312 1.394 1.00 32.09 C +ATOM 1853 C GLU A 253 45.699 33.887 1.049 1.00 34.18 C +ATOM 1854 O GLU A 253 46.164 34.821 1.716 1.00 34.68 O +ATOM 1855 CB GLU A 253 43.323 33.722 0.342 1.00 30.99 C +ATOM 1856 CG GLU A 253 41.985 33.032 0.524 1.00 30.85 C +ATOM 1857 CD GLU A 253 41.004 33.336 -0.574 1.00 32.22 C +ATOM 1858 OE1 GLU A 253 40.460 34.463 -0.605 1.00 31.64 O +ATOM 1859 OE2 GLU A 253 40.766 32.430 -1.401 1.00 31.39 O +ATOM 1860 N LEU A 254 46.326 33.297 0.032 1.00 35.36 N +ATOM 1861 CA LEU A 254 47.643 33.714 -0.451 1.00 38.11 C +ATOM 1862 C LEU A 254 47.557 34.909 -1.403 1.00 41.18 C +ATOM 1863 O LEU A 254 48.558 35.583 -1.665 1.00 41.19 O +ATOM 1864 CB LEU A 254 48.334 32.538 -1.145 1.00 34.69 C +ATOM 1865 CG LEU A 254 48.606 31.334 -0.245 1.00 32.64 C +ATOM 1866 CD1 LEU A 254 49.141 30.178 -1.051 1.00 30.14 C +ATOM 1867 CD2 LEU A 254 49.590 31.735 0.826 1.00 33.88 C +ATOM 1868 N ASN A 255 46.350 35.165 -1.900 1.00 45.52 N +ATOM 1869 CA ASN A 255 46.088 36.258 -2.829 1.00 50.06 C +ATOM 1870 C ASN A 255 44.877 37.037 -2.317 1.00 51.61 C +ATOM 1871 O ASN A 255 43.942 36.397 -1.787 1.00 53.41 O +ATOM 1872 CB ASN A 255 45.795 35.701 -4.231 1.00 50.84 C +ATOM 1873 CG ASN A 255 46.673 34.487 -4.577 1.00 54.42 C +ATOM 1874 OD1 ASN A 255 46.230 33.322 -4.495 1.00 55.25 O +ATOM 1875 ND2 ASN A 255 47.931 34.752 -4.921 1.00 54.60 N +ATOM 1876 OXT ASN A 255 44.876 38.278 -2.437 1.00 54.24 O +TER 1877 ASN A 255 +HETATM 1878 AP NAD A 256 52.742 19.386 8.266 1.00 34.44 P +HETATM 1879 AO1 NAD A 256 53.706 19.411 7.138 1.00 39.10 O +HETATM 1880 AO2 NAD A 256 53.046 20.273 9.401 1.00 34.89 O +HETATM 1881 AO5* NAD A 256 52.590 17.872 8.746 1.00 33.00 O +HETATM 1882 AC5* NAD A 256 52.334 16.895 7.756 1.00 30.65 C +HETATM 1883 AC4* NAD A 256 52.771 15.579 8.258 1.00 30.25 C +HETATM 1884 AO4* NAD A 256 52.275 14.663 7.274 1.00 29.35 O +HETATM 1885 AC3* NAD A 256 54.295 15.430 8.319 1.00 30.67 C +HETATM 1886 AO3* NAD A 256 54.733 14.804 9.562 1.00 28.34 O +HETATM 1887 AC2* NAD A 256 54.617 14.552 7.108 1.00 29.62 C +HETATM 1888 AO2* NAD A 256 55.833 13.766 7.262 1.00 29.52 O +HETATM 1889 AC1* NAD A 256 53.327 13.733 6.984 1.00 29.29 C +HETATM 1890 AN9 NAD A 256 53.077 13.179 5.636 1.00 28.52 N +HETATM 1891 AC8 NAD A 256 53.210 13.845 4.469 1.00 28.74 C +HETATM 1892 AN7 NAD A 256 52.949 13.060 3.421 1.00 27.74 N +HETATM 1893 AC5 NAD A 256 52.654 11.900 3.978 1.00 28.97 C +HETATM 1894 AC6 NAD A 256 52.320 10.748 3.273 1.00 29.22 C +HETATM 1895 AN6 NAD A 256 52.350 10.746 1.945 1.00 28.01 N +HETATM 1896 AN1 NAD A 256 52.042 9.642 3.998 1.00 29.80 N +HETATM 1897 AC2 NAD A 256 52.102 9.690 5.335 1.00 28.97 C +HETATM 1898 AN3 NAD A 256 52.432 10.795 6.007 1.00 27.73 N +HETATM 1899 AC4 NAD A 256 52.716 11.933 5.355 1.00 28.51 C +HETATM 1900 O3 NAD A 256 51.242 19.616 7.724 1.00 31.97 O +HETATM 1901 NP NAD A 256 49.885 20.185 8.334 1.00 30.59 P +HETATM 1902 NO1 NAD A 256 49.821 21.647 8.101 1.00 28.39 O +HETATM 1903 NO2 NAD A 256 49.686 19.700 9.724 1.00 31.03 O +HETATM 1904 NO5* NAD A 256 48.728 19.543 7.433 1.00 26.22 O +HETATM 1905 NC5* NAD A 256 48.144 18.278 7.673 1.00 22.94 C +HETATM 1906 NC4* NAD A 256 46.809 18.348 6.966 1.00 23.55 C +HETATM 1907 NO4* NAD A 256 46.113 19.571 7.288 1.00 20.11 O +HETATM 1908 NC3* NAD A 256 46.890 18.299 5.417 1.00 22.43 C +HETATM 1909 NO3* NAD A 256 45.836 17.453 4.900 1.00 23.87 O +HETATM 1910 NC2* NAD A 256 46.673 19.741 5.002 1.00 21.99 C +HETATM 1911 NO2* NAD A 256 46.212 19.855 3.664 1.00 24.20 O +HETATM 1912 NC1* NAD A 256 45.655 20.164 6.053 1.00 20.09 C +HETATM 1913 NN1 NAD A 256 45.512 21.621 6.255 1.00 19.23 N +HETATM 1914 NC2 NAD A 256 46.574 22.413 6.739 1.00 19.07 C +HETATM 1915 NC3 NAD A 256 46.371 23.780 6.978 1.00 21.82 C +HETATM 1916 NC7 NAD A 256 47.523 24.743 7.372 1.00 21.82 C +HETATM 1917 NO7 NAD A 256 47.377 25.962 7.258 1.00 23.10 O +HETATM 1918 NN7 NAD A 256 48.662 24.208 7.811 1.00 23.29 N +HETATM 1919 NC4 NAD A 256 45.107 24.326 6.746 1.00 19.75 C +HETATM 1920 NC5 NAD A 256 44.065 23.531 6.261 1.00 19.66 C +HETATM 1921 NC6 NAD A 256 44.260 22.184 6.009 1.00 14.87 C +HETATM 1922 C1 CHO A 257 45.572 29.682 1.925 1.00 27.33 C +HETATM 1923 C2 CHO A 257 44.611 29.347 0.787 1.00 27.85 C +HETATM 1924 C3 CHO A 257 43.218 28.976 1.313 1.00 30.23 C +HETATM 1925 O3 CHO A 257 42.294 28.634 0.260 1.00 28.82 O +HETATM 1926 C4 CHO A 257 43.311 27.833 2.321 1.00 27.62 C +HETATM 1927 C5 CHO A 257 44.321 28.093 3.461 1.00 25.51 C +HETATM 1928 C6 CHO A 257 44.397 26.864 4.348 1.00 22.30 C +HETATM 1929 C7 CHO A 257 45.158 25.735 3.705 1.00 23.95 C +HETATM 1930 O7 CHO A 257 44.644 24.652 3.366 1.00 24.20 O +HETATM 1931 C8 CHO A 257 46.589 26.126 3.406 1.00 24.15 C +HETATM 1932 C9 CHO A 257 46.550 27.289 2.381 1.00 26.11 C +HETATM 1933 C10 CHO A 257 45.759 28.547 2.963 1.00 27.07 C +HETATM 1934 C11 CHO A 257 47.942 27.608 1.869 1.00 28.12 C +HETATM 1935 C12 CHO A 257 48.753 26.384 1.389 1.00 26.67 C +HETATM 1936 C13 CHO A 257 48.865 25.301 2.452 1.00 27.97 C +HETATM 1937 C14 CHO A 257 47.423 24.951 2.851 1.00 25.36 C +HETATM 1938 C15 CHO A 257 47.597 23.711 3.694 1.00 25.68 C +HETATM 1939 C16 CHO A 257 48.572 22.904 2.839 1.00 28.49 C +HETATM 1940 C17 CHO A 257 49.334 23.897 1.940 1.00 26.76 C +HETATM 1941 C18 CHO A 257 49.744 25.757 3.662 1.00 24.35 C +HETATM 1942 C19 CHO A 257 46.581 29.192 4.080 1.00 26.32 C +HETATM 1943 C20 CHO A 257 50.840 23.546 1.832 1.00 30.68 C +HETATM 1944 C21 CHO A 257 51.632 24.521 0.931 1.00 29.23 C +HETATM 1945 C22 CHO A 257 50.971 22.132 1.331 1.00 33.50 C +HETATM 1946 C23 CHO A 257 52.376 21.602 1.345 1.00 41.07 C +HETATM 1947 C24 CHO A 257 52.496 20.218 0.661 1.00 47.04 C +HETATM 1948 O24 CHO A 257 51.642 19.366 0.886 1.00 48.99 O +HETATM 1949 N25 CHO A 257 53.453 20.014 -0.096 1.00 54.81 N +ATOM 1950 N MET B 1 19.556 47.588 -24.039 1.00 52.24 N +ATOM 1951 CA MET B 1 18.382 47.328 -24.914 1.00 51.22 C +ATOM 1952 C MET B 1 18.564 45.939 -25.504 1.00 48.91 C +ATOM 1953 O MET B 1 19.695 45.456 -25.581 1.00 47.95 O +ATOM 1954 CB MET B 1 18.346 48.355 -26.036 1.00 56.18 C +ATOM 1955 CG MET B 1 17.143 48.243 -26.946 1.00 61.12 C +ATOM 1956 SD MET B 1 17.469 49.063 -28.508 1.00 67.84 S +ATOM 1957 CE MET B 1 18.060 50.670 -27.921 1.00 66.92 C +ATOM 1958 N PHE B 2 17.471 45.310 -25.930 1.00 45.39 N +ATOM 1959 CA PHE B 2 17.548 43.970 -26.493 1.00 44.19 C +ATOM 1960 C PHE B 2 18.402 43.955 -27.756 1.00 43.24 C +ATOM 1961 O PHE B 2 18.300 44.858 -28.580 1.00 44.90 O +ATOM 1962 CB PHE B 2 16.147 43.441 -26.798 1.00 43.73 C +ATOM 1963 CG PHE B 2 16.136 42.054 -27.381 1.00 44.14 C +ATOM 1964 CD1 PHE B 2 16.534 40.961 -26.618 1.00 44.69 C +ATOM 1965 CD2 PHE B 2 15.732 41.840 -28.698 1.00 44.43 C +ATOM 1966 CE1 PHE B 2 16.530 39.670 -27.155 1.00 44.65 C +ATOM 1967 CE2 PHE B 2 15.724 40.553 -29.248 1.00 43.94 C +ATOM 1968 CZ PHE B 2 16.124 39.465 -28.473 1.00 44.59 C +ATOM 1969 N ASN B 3 19.287 42.967 -27.864 1.00 41.35 N +ATOM 1970 CA ASN B 3 20.146 42.807 -29.036 1.00 39.10 C +ATOM 1971 C ASN B 3 20.273 41.332 -29.387 1.00 37.26 C +ATOM 1972 O ASN B 3 21.177 40.646 -28.911 1.00 35.63 O +ATOM 1973 CB ASN B 3 21.537 43.390 -28.803 1.00 40.07 C +ATOM 1974 CG ASN B 3 22.492 43.124 -29.989 1.00 43.38 C +ATOM 1975 OD1 ASN B 3 22.073 42.687 -31.064 1.00 42.77 O +ATOM 1976 ND2 ASN B 3 23.771 43.375 -29.780 1.00 46.61 N +ATOM 1977 N SER B 4 19.408 40.874 -30.286 1.00 37.63 N +ATOM 1978 CA SER B 4 19.379 39.474 -30.714 1.00 37.96 C +ATOM 1979 C SER B 4 20.725 38.895 -31.114 1.00 35.50 C +ATOM 1980 O SER B 4 20.936 37.699 -31.001 1.00 35.35 O +ATOM 1981 CB SER B 4 18.383 39.281 -31.867 1.00 38.28 C +ATOM 1982 OG SER B 4 18.720 40.086 -32.987 1.00 41.03 O +ATOM 1983 N ASP B 5 21.639 39.734 -31.577 1.00 35.94 N +ATOM 1984 CA ASP B 5 22.941 39.245 -31.995 1.00 36.99 C +ATOM 1985 C ASP B 5 23.769 38.725 -30.837 1.00 35.96 C +ATOM 1986 O ASP B 5 24.526 37.764 -30.992 1.00 35.64 O +ATOM 1987 CB ASP B 5 23.706 40.326 -32.763 1.00 42.47 C +ATOM 1988 CG ASP B 5 23.039 40.674 -34.105 1.00 47.97 C +ATOM 1989 OD1 ASP B 5 22.838 39.749 -34.928 1.00 49.18 O +ATOM 1990 OD2 ASP B 5 22.702 41.862 -34.315 1.00 51.00 O +ATOM 1991 N ASN B 6 23.609 39.327 -29.665 1.00 32.85 N +ATOM 1992 CA ASN B 6 24.375 38.882 -28.510 1.00 31.48 C +ATOM 1993 C ASN B 6 23.983 37.508 -28.022 1.00 28.95 C +ATOM 1994 O ASN B 6 24.710 36.890 -27.252 1.00 28.40 O +ATOM 1995 CB ASN B 6 24.277 39.886 -27.379 1.00 34.61 C +ATOM 1996 CG ASN B 6 25.010 41.146 -27.681 1.00 38.24 C +ATOM 1997 OD1 ASN B 6 24.612 42.218 -27.236 1.00 43.74 O +ATOM 1998 ND2 ASN B 6 26.093 41.045 -28.458 1.00 38.06 N +ATOM 1999 N LEU B 7 22.849 37.019 -28.503 1.00 25.14 N +ATOM 2000 CA LEU B 7 22.361 35.716 -28.122 1.00 25.20 C +ATOM 2001 C LEU B 7 22.766 34.651 -29.112 1.00 26.36 C +ATOM 2002 O LEU B 7 22.437 33.474 -28.917 1.00 27.59 O +ATOM 2003 CB LEU B 7 20.843 35.748 -27.997 1.00 26.79 C +ATOM 2004 CG LEU B 7 20.330 36.780 -26.987 1.00 29.77 C +ATOM 2005 CD1 LEU B 7 18.829 36.926 -27.105 1.00 29.93 C +ATOM 2006 CD2 LEU B 7 20.717 36.358 -25.583 1.00 31.30 C +ATOM 2007 N ARG B 8 23.483 35.058 -30.163 1.00 25.50 N +ATOM 2008 CA ARG B 8 23.931 34.147 -31.216 1.00 23.77 C +ATOM 2009 C ARG B 8 25.425 33.832 -31.142 1.00 22.78 C +ATOM 2010 O ARG B 8 26.194 34.562 -30.512 1.00 25.00 O +ATOM 2011 CB ARG B 8 23.579 34.713 -32.592 1.00 24.05 C +ATOM 2012 CG ARG B 8 22.094 34.730 -32.890 1.00 26.51 C +ATOM 2013 CD ARG B 8 21.827 35.080 -34.352 1.00 28.39 C +ATOM 2014 NE ARG B 8 22.523 34.165 -35.253 1.00 32.22 N +ATOM 2015 CZ ARG B 8 22.010 33.040 -35.751 1.00 34.13 C +ATOM 2016 NH1 ARG B 8 20.766 32.680 -35.468 1.00 37.64 N +ATOM 2017 NH2 ARG B 8 22.741 32.276 -36.557 1.00 35.76 N +ATOM 2018 N LEU B 9 25.834 32.752 -31.803 1.00 20.96 N +ATOM 2019 CA LEU B 9 27.228 32.315 -31.804 1.00 21.31 C +ATOM 2020 C LEU B 9 27.901 32.442 -33.182 1.00 21.63 C +ATOM 2021 O LEU B 9 28.787 31.656 -33.528 1.00 20.94 O +ATOM 2022 CB LEU B 9 27.290 30.857 -31.337 1.00 20.81 C +ATOM 2023 CG LEU B 9 27.577 30.437 -29.887 1.00 21.90 C +ATOM 2024 CD1 LEU B 9 27.360 31.568 -28.891 1.00 18.81 C +ATOM 2025 CD2 LEU B 9 26.758 29.209 -29.570 1.00 18.78 C +ATOM 2026 N ASP B 10 27.529 33.468 -33.933 1.00 23.76 N +ATOM 2027 CA ASP B 10 28.055 33.667 -35.278 1.00 25.67 C +ATOM 2028 C ASP B 10 29.562 33.732 -35.409 1.00 25.59 C +ATOM 2029 O ASP B 10 30.224 34.602 -34.834 1.00 27.60 O +ATOM 2030 CB ASP B 10 27.416 34.899 -35.921 1.00 27.31 C +ATOM 2031 CG ASP B 10 25.909 34.743 -36.116 1.00 27.81 C +ATOM 2032 OD1 ASP B 10 25.498 33.875 -36.911 1.00 30.64 O +ATOM 2033 OD2 ASP B 10 25.144 35.484 -35.464 1.00 32.13 O +ATOM 2034 N GLY B 11 30.104 32.773 -36.150 1.00 26.49 N +ATOM 2035 CA GLY B 11 31.533 32.745 -36.385 1.00 27.55 C +ATOM 2036 C GLY B 11 32.383 32.190 -35.265 1.00 28.48 C +ATOM 2037 O GLY B 11 33.606 32.351 -35.280 1.00 28.69 O +ATOM 2038 N LYS B 12 31.758 31.535 -34.294 1.00 26.67 N +ATOM 2039 CA LYS B 12 32.518 30.963 -33.188 1.00 23.53 C +ATOM 2040 C LYS B 12 32.766 29.519 -33.555 1.00 20.26 C +ATOM 2041 O LYS B 12 31.966 28.914 -34.272 1.00 19.99 O +ATOM 2042 CB LYS B 12 31.721 31.032 -31.875 1.00 26.57 C +ATOM 2043 CG LYS B 12 31.287 32.445 -31.449 1.00 29.18 C +ATOM 2044 CD LYS B 12 32.461 33.299 -30.993 1.00 31.59 C +ATOM 2045 CE LYS B 12 32.039 34.747 -30.712 1.00 36.16 C +ATOM 2046 NZ LYS B 12 30.788 34.872 -29.887 1.00 39.07 N +ATOM 2047 N CYS B 13 33.866 28.968 -33.063 1.00 16.45 N +ATOM 2048 CA CYS B 13 34.214 27.585 -33.316 1.00 16.96 C +ATOM 2049 C CYS B 13 34.188 26.897 -31.961 1.00 15.98 C +ATOM 2050 O CYS B 13 34.859 27.343 -31.022 1.00 17.35 O +ATOM 2051 CB CYS B 13 35.593 27.515 -33.948 1.00 16.08 C +ATOM 2052 SG CYS B 13 35.599 28.446 -35.519 1.00 23.35 S +ATOM 2053 N ALA B 14 33.425 25.816 -31.876 1.00 15.68 N +ATOM 2054 CA ALA B 14 33.250 25.069 -30.631 1.00 16.93 C +ATOM 2055 C ALA B 14 33.588 23.596 -30.697 1.00 16.93 C +ATOM 2056 O ALA B 14 33.403 22.956 -31.731 1.00 18.24 O +ATOM 2057 CB ALA B 14 31.804 25.227 -30.140 1.00 12.23 C +ATOM 2058 N ILE B 15 34.132 23.069 -29.602 1.00 17.10 N +ATOM 2059 CA ILE B 15 34.427 21.644 -29.496 1.00 15.55 C +ATOM 2060 C ILE B 15 33.393 21.131 -28.487 1.00 18.33 C +ATOM 2061 O ILE B 15 33.131 21.808 -27.491 1.00 17.17 O +ATOM 2062 CB ILE B 15 35.811 21.382 -28.907 1.00 15.63 C +ATOM 2063 CG1 ILE B 15 36.902 21.905 -29.844 1.00 15.18 C +ATOM 2064 CG2 ILE B 15 35.978 19.895 -28.618 1.00 15.84 C +ATOM 2065 CD1 ILE B 15 38.296 21.634 -29.347 1.00 15.23 C +ATOM 2066 N ILE B 16 32.768 19.989 -28.766 1.00 17.35 N +ATOM 2067 CA ILE B 16 31.776 19.402 -27.865 1.00 18.18 C +ATOM 2068 C ILE B 16 32.056 17.911 -27.693 1.00 18.63 C +ATOM 2069 O ILE B 16 32.071 17.150 -28.675 1.00 16.70 O +ATOM 2070 CB ILE B 16 30.325 19.643 -28.370 1.00 18.40 C +ATOM 2071 CG1 ILE B 16 30.126 21.147 -28.620 1.00 19.20 C +ATOM 2072 CG2 ILE B 16 29.294 19.101 -27.352 1.00 16.42 C +ATOM 2073 CD1 ILE B 16 28.851 21.523 -29.293 1.00 21.75 C +ATOM 2074 N THR B 17 32.321 17.504 -26.447 1.00 15.85 N +ATOM 2075 CA THR B 17 32.625 16.109 -26.126 1.00 14.48 C +ATOM 2076 C THR B 17 31.351 15.308 -25.813 1.00 12.66 C +ATOM 2077 O THR B 17 30.363 15.865 -25.341 1.00 16.05 O +ATOM 2078 CB THR B 17 33.645 16.036 -24.950 1.00 18.33 C +ATOM 2079 OG1 THR B 17 33.058 16.603 -23.767 1.00 19.04 O +ATOM 2080 CG2 THR B 17 34.909 16.833 -25.284 1.00 14.46 C +ATOM 2081 N GLY B 18 31.363 14.008 -26.075 1.00 12.42 N +ATOM 2082 CA GLY B 18 30.180 13.191 -25.835 1.00 14.02 C +ATOM 2083 C GLY B 18 28.951 13.728 -26.551 1.00 15.63 C +ATOM 2084 O GLY B 18 27.840 13.574 -26.061 1.00 14.13 O +ATOM 2085 N ALA B 19 29.123 14.253 -27.768 1.00 16.10 N +ATOM 2086 CA ALA B 19 28.012 14.857 -28.513 1.00 14.59 C +ATOM 2087 C ALA B 19 27.245 13.963 -29.480 1.00 16.65 C +ATOM 2088 O ALA B 19 26.419 14.445 -30.246 1.00 18.57 O +ATOM 2089 CB ALA B 19 28.488 16.097 -29.219 1.00 13.08 C +ATOM 2090 N GLY B 20 27.464 12.658 -29.388 1.00 16.72 N +ATOM 2091 CA GLY B 20 26.791 11.706 -30.258 1.00 17.23 C +ATOM 2092 C GLY B 20 25.363 11.417 -29.846 1.00 20.35 C +ATOM 2093 O GLY B 20 24.578 10.883 -30.631 1.00 19.81 O +ATOM 2094 N ALA B 21 25.020 11.768 -28.610 1.00 19.43 N +ATOM 2095 CA ALA B 21 23.680 11.543 -28.098 1.00 17.84 C +ATOM 2096 C ALA B 21 23.377 12.430 -26.891 1.00 16.83 C +ATOM 2097 O ALA B 21 24.215 13.227 -26.448 1.00 16.04 O +ATOM 2098 CB ALA B 21 23.522 10.076 -27.711 1.00 16.97 C +ATOM 2099 N GLY B 22 22.139 12.319 -26.421 1.00 18.76 N +ATOM 2100 CA GLY B 22 21.679 13.033 -25.245 1.00 16.92 C +ATOM 2101 C GLY B 22 21.863 14.522 -25.203 1.00 17.29 C +ATOM 2102 O GLY B 22 21.510 15.257 -26.136 1.00 17.31 O +ATOM 2103 N ILE B 23 22.413 14.973 -24.083 1.00 17.95 N +ATOM 2104 CA ILE B 23 22.646 16.394 -23.840 1.00 15.18 C +ATOM 2105 C ILE B 23 23.657 17.010 -24.820 1.00 14.51 C +ATOM 2106 O ILE B 23 23.402 18.076 -25.371 1.00 12.36 O +ATOM 2107 CB ILE B 23 23.102 16.639 -22.364 1.00 14.55 C +ATOM 2108 CG1 ILE B 23 21.949 16.298 -21.402 1.00 14.26 C +ATOM 2109 CG2 ILE B 23 23.517 18.092 -22.167 1.00 10.00 C +ATOM 2110 CD1 ILE B 23 22.381 16.123 -19.922 1.00 15.34 C +ATOM 2111 N GLY B 24 24.787 16.335 -25.026 1.00 14.97 N +ATOM 2112 CA GLY B 24 25.827 16.832 -25.923 1.00 15.30 C +ATOM 2113 C GLY B 24 25.353 17.018 -27.356 1.00 14.94 C +ATOM 2114 O GLY B 24 25.643 18.035 -27.982 1.00 14.03 O +ATOM 2115 N LYS B 25 24.601 16.044 -27.855 1.00 15.62 N +ATOM 2116 CA LYS B 25 24.052 16.112 -29.203 1.00 15.96 C +ATOM 2117 C LYS B 25 23.210 17.354 -29.361 1.00 18.51 C +ATOM 2118 O LYS B 25 23.381 18.103 -30.322 1.00 18.24 O +ATOM 2119 CB LYS B 25 23.175 14.899 -29.494 1.00 17.67 C +ATOM 2120 CG LYS B 25 22.321 15.060 -30.743 1.00 16.21 C +ATOM 2121 CD LYS B 25 21.562 13.796 -31.053 1.00 20.34 C +ATOM 2122 CE LYS B 25 20.616 14.048 -32.220 1.00 26.35 C +ATOM 2123 NZ LYS B 25 19.913 12.815 -32.678 1.00 29.27 N +ATOM 2124 N GLU B 26 22.328 17.599 -28.389 1.00 18.02 N +ATOM 2125 CA GLU B 26 21.445 18.742 -28.452 1.00 15.54 C +ATOM 2126 C GLU B 26 22.183 20.058 -28.318 1.00 14.19 C +ATOM 2127 O GLU B 26 21.774 21.075 -28.879 1.00 15.84 O +ATOM 2128 CB GLU B 26 20.337 18.622 -27.419 1.00 20.11 C +ATOM 2129 CG GLU B 26 19.221 19.608 -27.652 1.00 26.86 C +ATOM 2130 CD GLU B 26 18.726 19.572 -29.105 1.00 35.50 C +ATOM 2131 OE1 GLU B 26 18.063 18.574 -29.480 1.00 34.50 O +ATOM 2132 OE2 GLU B 26 19.028 20.537 -29.857 1.00 36.13 O +ATOM 2133 N ILE B 27 23.272 20.050 -27.568 1.00 13.80 N +ATOM 2134 CA ILE B 27 24.056 21.263 -27.429 1.00 14.43 C +ATOM 2135 C ILE B 27 24.702 21.540 -28.794 1.00 14.89 C +ATOM 2136 O ILE B 27 24.711 22.676 -29.254 1.00 13.86 O +ATOM 2137 CB ILE B 27 25.158 21.148 -26.321 1.00 14.56 C +ATOM 2138 CG1 ILE B 27 24.510 21.227 -24.922 1.00 14.75 C +ATOM 2139 CG2 ILE B 27 26.183 22.275 -26.462 1.00 12.02 C +ATOM 2140 CD1 ILE B 27 25.425 20.791 -23.818 1.00 16.01 C +ATOM 2141 N ALA B 28 25.231 20.494 -29.424 1.00 15.94 N +ATOM 2142 CA ALA B 28 25.869 20.625 -30.745 1.00 16.20 C +ATOM 2143 C ALA B 28 24.896 21.202 -31.781 1.00 16.00 C +ATOM 2144 O ALA B 28 25.192 22.218 -32.424 1.00 19.35 O +ATOM 2145 CB ALA B 28 26.413 19.288 -31.210 1.00 15.66 C +ATOM 2146 N ILE B 29 23.710 20.614 -31.889 1.00 14.38 N +ATOM 2147 CA ILE B 29 22.731 21.094 -32.852 1.00 14.82 C +ATOM 2148 C ILE B 29 22.278 22.530 -32.580 1.00 16.94 C +ATOM 2149 O ILE B 29 22.116 23.320 -33.513 1.00 17.36 O +ATOM 2150 CB ILE B 29 21.508 20.158 -32.938 1.00 13.61 C +ATOM 2151 CG1 ILE B 29 21.927 18.806 -33.491 1.00 14.34 C +ATOM 2152 CG2 ILE B 29 20.414 20.784 -33.791 1.00 14.66 C +ATOM 2153 CD1 ILE B 29 20.900 17.729 -33.305 1.00 14.10 C +ATOM 2154 N THR B 30 22.086 22.882 -31.311 1.00 14.31 N +ATOM 2155 CA THR B 30 21.631 24.219 -30.968 1.00 12.63 C +ATOM 2156 C THR B 30 22.721 25.231 -31.247 1.00 10.64 C +ATOM 2157 O THR B 30 22.443 26.320 -31.736 1.00 14.10 O +ATOM 2158 CB THR B 30 21.150 24.294 -29.464 1.00 12.83 C +ATOM 2159 OG1 THR B 30 20.022 23.423 -29.282 1.00 13.44 O +ATOM 2160 CG2 THR B 30 20.752 25.698 -29.075 1.00 11.57 C +ATOM 2161 N PHE B 31 23.966 24.870 -30.955 1.00 12.45 N +ATOM 2162 CA PHE B 31 25.096 25.767 -31.173 1.00 15.52 C +ATOM 2163 C PHE B 31 25.313 25.986 -32.672 1.00 17.52 C +ATOM 2164 O PHE B 31 25.543 27.112 -33.121 1.00 18.04 O +ATOM 2165 CB PHE B 31 26.386 25.201 -30.543 1.00 16.33 C +ATOM 2166 CG PHE B 31 26.591 25.583 -29.087 1.00 18.21 C +ATOM 2167 CD1 PHE B 31 25.502 25.795 -28.230 1.00 19.08 C +ATOM 2168 CD2 PHE B 31 27.876 25.741 -28.576 1.00 16.68 C +ATOM 2169 CE1 PHE B 31 25.697 26.160 -26.893 1.00 16.46 C +ATOM 2170 CE2 PHE B 31 28.076 26.106 -27.240 1.00 18.59 C +ATOM 2171 CZ PHE B 31 26.982 26.315 -26.403 1.00 16.16 C +ATOM 2172 N ALA B 32 25.249 24.896 -33.428 1.00 18.85 N +ATOM 2173 CA ALA B 32 25.437 24.942 -34.875 1.00 19.19 C +ATOM 2174 C ALA B 32 24.337 25.786 -35.499 1.00 19.93 C +ATOM 2175 O ALA B 32 24.613 26.638 -36.344 1.00 22.02 O +ATOM 2176 CB ALA B 32 25.431 23.532 -35.456 1.00 15.77 C +ATOM 2177 N THR B 33 23.098 25.598 -35.051 1.00 20.54 N +ATOM 2178 CA THR B 33 21.992 26.377 -35.585 1.00 19.40 C +ATOM 2179 C THR B 33 21.957 27.808 -35.052 1.00 20.29 C +ATOM 2180 O THR B 33 21.198 28.637 -35.559 1.00 23.08 O +ATOM 2181 CB THR B 33 20.615 25.635 -35.479 1.00 19.70 C +ATOM 2182 OG1 THR B 33 20.332 25.290 -34.117 1.00 22.82 O +ATOM 2183 CG2 THR B 33 20.646 24.346 -36.291 1.00 19.22 C +ATOM 2184 N ALA B 34 22.794 28.117 -34.055 1.00 20.42 N +ATOM 2185 CA ALA B 34 22.874 29.479 -33.525 1.00 18.05 C +ATOM 2186 C ALA B 34 24.028 30.213 -34.210 1.00 18.41 C +ATOM 2187 O ALA B 34 24.354 31.342 -33.852 1.00 19.22 O +ATOM 2188 CB ALA B 34 23.060 29.482 -32.009 1.00 18.03 C +ATOM 2189 N GLY B 35 24.674 29.541 -35.166 1.00 19.82 N +ATOM 2190 CA GLY B 35 25.746 30.155 -35.925 1.00 18.95 C +ATOM 2191 C GLY B 35 27.177 29.693 -35.732 1.00 19.83 C +ATOM 2192 O GLY B 35 28.078 30.218 -36.395 1.00 22.01 O +ATOM 2193 N ALA B 36 27.400 28.716 -34.863 1.00 19.02 N +ATOM 2194 CA ALA B 36 28.747 28.233 -34.599 1.00 18.55 C +ATOM 2195 C ALA B 36 29.130 27.032 -35.449 1.00 18.90 C +ATOM 2196 O ALA B 36 28.259 26.267 -35.870 1.00 18.97 O +ATOM 2197 CB ALA B 36 28.894 27.878 -33.103 1.00 18.80 C +ATOM 2198 N SER B 37 30.431 26.896 -35.716 1.00 19.96 N +ATOM 2199 CA SER B 37 31.000 25.754 -36.456 1.00 21.36 C +ATOM 2200 C SER B 37 31.402 24.815 -35.309 1.00 20.43 C +ATOM 2201 O SER B 37 32.074 25.237 -34.366 1.00 22.22 O +ATOM 2202 CB SER B 37 32.234 26.172 -37.271 1.00 22.19 C +ATOM 2203 OG SER B 37 31.884 27.054 -38.324 1.00 28.82 O +ATOM 2204 N VAL B 38 31.068 23.543 -35.425 1.00 17.82 N +ATOM 2205 CA VAL B 38 31.278 22.616 -34.332 1.00 19.29 C +ATOM 2206 C VAL B 38 32.000 21.321 -34.630 1.00 18.66 C +ATOM 2207 O VAL B 38 31.775 20.699 -35.660 1.00 22.58 O +ATOM 2208 CB VAL B 38 29.871 22.234 -33.754 1.00 19.22 C +ATOM 2209 CG1 VAL B 38 29.989 21.212 -32.654 1.00 24.90 C +ATOM 2210 CG2 VAL B 38 29.140 23.467 -33.260 1.00 19.11 C +ATOM 2211 N VAL B 39 32.848 20.900 -33.699 1.00 18.80 N +ATOM 2212 CA VAL B 39 33.542 19.625 -33.788 1.00 16.99 C +ATOM 2213 C VAL B 39 32.766 18.715 -32.815 1.00 20.42 C +ATOM 2214 O VAL B 39 32.653 19.001 -31.616 1.00 22.25 O +ATOM 2215 CB VAL B 39 35.031 19.754 -33.415 1.00 17.07 C +ATOM 2216 CG1 VAL B 39 35.661 18.393 -33.218 1.00 14.39 C +ATOM 2217 CG2 VAL B 39 35.752 20.481 -34.519 1.00 14.62 C +ATOM 2218 N VAL B 40 32.106 17.717 -33.377 1.00 18.19 N +ATOM 2219 CA VAL B 40 31.303 16.760 -32.648 1.00 18.57 C +ATOM 2220 C VAL B 40 32.184 15.570 -32.307 1.00 21.91 C +ATOM 2221 O VAL B 40 32.581 14.784 -33.176 1.00 22.75 O +ATOM 2222 CB VAL B 40 30.124 16.321 -33.511 1.00 17.68 C +ATOM 2223 CG1 VAL B 40 29.373 15.180 -32.871 1.00 19.56 C +ATOM 2224 CG2 VAL B 40 29.216 17.494 -33.753 1.00 17.95 C +ATOM 2225 N SER B 41 32.522 15.456 -31.033 1.00 20.22 N +ATOM 2226 CA SER B 41 33.372 14.383 -30.578 1.00 19.61 C +ATOM 2227 C SER B 41 32.597 13.361 -29.746 1.00 18.97 C +ATOM 2228 O SER B 41 31.657 13.717 -29.026 1.00 17.57 O +ATOM 2229 CB SER B 41 34.525 14.966 -29.770 1.00 21.47 C +ATOM 2230 OG SER B 41 35.455 13.949 -29.510 1.00 30.47 O +ATOM 2231 N ASP B 42 32.951 12.091 -29.884 1.00 17.00 N +ATOM 2232 CA ASP B 42 32.295 11.036 -29.133 1.00 18.86 C +ATOM 2233 C ASP B 42 33.146 9.802 -29.219 1.00 21.00 C +ATOM 2234 O ASP B 42 34.036 9.715 -30.066 1.00 23.90 O +ATOM 2235 CB ASP B 42 30.911 10.729 -29.701 1.00 17.50 C +ATOM 2236 CG ASP B 42 29.956 10.143 -28.630 1.00 19.72 C +ATOM 2237 OD1 ASP B 42 30.063 8.937 -28.348 1.00 19.30 O +ATOM 2238 OD2 ASP B 42 29.139 10.903 -28.059 1.00 15.61 O +ATOM 2239 N ILE B 43 32.911 8.850 -28.327 1.00 21.00 N +ATOM 2240 CA ILE B 43 33.678 7.626 -28.370 1.00 21.33 C +ATOM 2241 C ILE B 43 33.007 6.733 -29.407 1.00 22.22 C +ATOM 2242 O ILE B 43 33.583 5.744 -29.843 1.00 24.27 O +ATOM 2243 CB ILE B 43 33.772 6.939 -26.983 1.00 22.35 C +ATOM 2244 CG1 ILE B 43 34.851 5.861 -27.014 1.00 25.30 C +ATOM 2245 CG2 ILE B 43 32.416 6.385 -26.559 1.00 21.70 C +ATOM 2246 CD1 ILE B 43 35.185 5.283 -25.656 1.00 28.84 C +ATOM 2247 N ASN B 44 31.777 7.084 -29.780 1.00 23.24 N +ATOM 2248 CA ASN B 44 31.030 6.352 -30.802 1.00 25.06 C +ATOM 2249 C ASN B 44 31.087 7.176 -32.101 1.00 23.83 C +ATOM 2250 O ASN B 44 30.321 8.132 -32.287 1.00 21.86 O +ATOM 2251 CB ASN B 44 29.576 6.158 -30.383 1.00 28.11 C +ATOM 2252 CG ASN B 44 28.769 5.334 -31.410 1.00 32.54 C +ATOM 2253 OD1 ASN B 44 29.130 5.243 -32.590 1.00 35.07 O +ATOM 2254 ND2 ASN B 44 27.670 4.753 -30.957 1.00 32.06 N +ATOM 2255 N ALA B 45 32.017 6.808 -32.979 1.00 24.31 N +ATOM 2256 CA ALA B 45 32.220 7.498 -34.249 1.00 23.92 C +ATOM 2257 C ALA B 45 30.960 7.520 -35.104 1.00 22.81 C +ATOM 2258 O ALA B 45 30.680 8.521 -35.763 1.00 24.62 O +ATOM 2259 CB ALA B 45 33.372 6.865 -35.009 1.00 23.62 C +ATOM 2260 N ASP B 46 30.183 6.440 -35.070 1.00 23.12 N +ATOM 2261 CA ASP B 46 28.952 6.382 -35.855 1.00 25.77 C +ATOM 2262 C ASP B 46 27.958 7.429 -35.376 1.00 25.15 C +ATOM 2263 O ASP B 46 27.374 8.172 -36.191 1.00 24.64 O +ATOM 2264 CB ASP B 46 28.303 4.991 -35.794 1.00 33.06 C +ATOM 2265 CG ASP B 46 29.130 3.890 -36.567 1.00 39.22 C +ATOM 2266 OD1 ASP B 46 29.893 4.234 -37.497 1.00 44.18 O +ATOM 2267 OD2 ASP B 46 28.987 2.692 -36.232 1.00 44.42 O +ATOM 2268 N ALA B 47 27.785 7.513 -34.058 1.00 20.26 N +ATOM 2269 CA ALA B 47 26.860 8.481 -33.485 1.00 15.66 C +ATOM 2270 C ALA B 47 27.311 9.898 -33.791 1.00 14.04 C +ATOM 2271 O ALA B 47 26.506 10.760 -34.161 1.00 16.51 O +ATOM 2272 CB ALA B 47 26.757 8.277 -31.968 1.00 17.66 C +ATOM 2273 N ALA B 48 28.613 10.124 -33.669 1.00 11.56 N +ATOM 2274 CA ALA B 48 29.184 11.435 -33.913 1.00 14.56 C +ATOM 2275 C ALA B 48 28.943 11.828 -35.357 1.00 17.28 C +ATOM 2276 O ALA B 48 28.591 12.968 -35.647 1.00 17.14 O +ATOM 2277 CB ALA B 48 30.658 11.421 -33.625 1.00 14.22 C +ATOM 2278 N ASN B 49 29.109 10.870 -36.263 1.00 18.45 N +ATOM 2279 CA ASN B 49 28.902 11.169 -37.673 1.00 21.34 C +ATOM 2280 C ASN B 49 27.446 11.411 -38.010 1.00 21.92 C +ATOM 2281 O ASN B 49 27.131 12.282 -38.832 1.00 21.21 O +ATOM 2282 CB ASN B 49 29.563 10.121 -38.568 1.00 21.04 C +ATOM 2283 CG ASN B 49 31.017 10.442 -38.822 1.00 22.11 C +ATOM 2284 OD1 ASN B 49 31.319 11.383 -39.557 1.00 26.15 O +ATOM 2285 ND2 ASN B 49 31.927 9.725 -38.157 1.00 20.92 N +ATOM 2286 N HIS B 50 26.541 10.722 -37.326 1.00 22.93 N +ATOM 2287 CA HIS B 50 25.145 10.971 -37.605 1.00 25.83 C +ATOM 2288 C HIS B 50 24.750 12.387 -37.192 1.00 24.06 C +ATOM 2289 O HIS B 50 23.960 13.037 -37.879 1.00 22.97 O +ATOM 2290 CB HIS B 50 24.232 9.960 -36.944 1.00 34.77 C +ATOM 2291 CG HIS B 50 22.796 10.158 -37.312 1.00 49.28 C +ATOM 2292 ND1 HIS B 50 22.401 10.467 -38.600 1.00 54.84 N +ATOM 2293 CD2 HIS B 50 21.667 10.159 -36.563 1.00 53.90 C +ATOM 2294 CE1 HIS B 50 21.091 10.654 -38.624 1.00 57.65 C +ATOM 2295 NE2 HIS B 50 20.623 10.473 -37.400 1.00 58.23 N +ATOM 2296 N VAL B 51 25.289 12.864 -36.071 1.00 21.91 N +ATOM 2297 CA VAL B 51 24.992 14.212 -35.616 1.00 20.11 C +ATOM 2298 C VAL B 51 25.493 15.218 -36.635 1.00 18.94 C +ATOM 2299 O VAL B 51 24.804 16.197 -36.918 1.00 20.04 O +ATOM 2300 CB VAL B 51 25.606 14.528 -34.214 1.00 21.20 C +ATOM 2301 CG1 VAL B 51 25.326 15.974 -33.833 1.00 16.18 C +ATOM 2302 CG2 VAL B 51 24.994 13.610 -33.166 1.00 21.06 C +ATOM 2303 N VAL B 52 26.690 14.985 -37.173 1.00 20.62 N +ATOM 2304 CA VAL B 52 27.267 15.877 -38.191 1.00 23.33 C +ATOM 2305 C VAL B 52 26.306 16.015 -39.379 1.00 23.75 C +ATOM 2306 O VAL B 52 26.029 17.130 -39.834 1.00 22.68 O +ATOM 2307 CB VAL B 52 28.629 15.376 -38.715 1.00 24.38 C +ATOM 2308 CG1 VAL B 52 29.138 16.302 -39.780 1.00 23.41 C +ATOM 2309 CG2 VAL B 52 29.638 15.331 -37.594 1.00 26.22 C +ATOM 2310 N ASP B 53 25.765 14.891 -39.847 1.00 25.77 N +ATOM 2311 CA ASP B 53 24.820 14.904 -40.964 1.00 28.10 C +ATOM 2312 C ASP B 53 23.608 15.759 -40.663 1.00 28.35 C +ATOM 2313 O ASP B 53 23.223 16.599 -41.477 1.00 26.64 O +ATOM 2314 CB ASP B 53 24.365 13.493 -41.313 1.00 33.24 C +ATOM 2315 CG ASP B 53 25.488 12.649 -41.861 1.00 39.98 C +ATOM 2316 OD1 ASP B 53 26.484 13.228 -42.376 1.00 43.58 O +ATOM 2317 OD2 ASP B 53 25.380 11.400 -41.767 1.00 44.86 O +ATOM 2318 N GLU B 54 23.018 15.561 -39.487 1.00 29.57 N +ATOM 2319 CA GLU B 54 21.854 16.347 -39.100 1.00 29.29 C +ATOM 2320 C GLU B 54 22.184 17.825 -39.116 1.00 27.55 C +ATOM 2321 O GLU B 54 21.412 18.627 -39.647 1.00 28.22 O +ATOM 2322 CB GLU B 54 21.347 15.950 -37.721 1.00 33.75 C +ATOM 2323 CG GLU B 54 20.647 14.608 -37.696 1.00 42.11 C +ATOM 2324 CD GLU B 54 19.814 14.407 -36.428 1.00 46.67 C +ATOM 2325 OE1 GLU B 54 18.966 15.286 -36.128 1.00 48.79 O +ATOM 2326 OE2 GLU B 54 20.016 13.374 -35.746 1.00 49.15 O +ATOM 2327 N ILE B 55 23.348 18.186 -38.587 1.00 22.08 N +ATOM 2328 CA ILE B 55 23.734 19.589 -38.563 1.00 23.53 C +ATOM 2329 C ILE B 55 23.839 20.122 -39.987 1.00 25.61 C +ATOM 2330 O ILE B 55 23.356 21.215 -40.292 1.00 25.57 O +ATOM 2331 CB ILE B 55 25.046 19.807 -37.771 1.00 20.71 C +ATOM 2332 CG1 ILE B 55 24.769 19.602 -36.270 1.00 18.39 C +ATOM 2333 CG2 ILE B 55 25.633 21.194 -38.050 1.00 18.51 C +ATOM 2334 CD1 ILE B 55 25.990 19.703 -35.370 1.00 15.91 C +ATOM 2335 N GLN B 56 24.418 19.320 -40.871 1.00 28.86 N +ATOM 2336 CA GLN B 56 24.558 19.723 -42.266 1.00 32.61 C +ATOM 2337 C GLN B 56 23.195 19.857 -42.914 1.00 32.20 C +ATOM 2338 O GLN B 56 22.952 20.807 -43.641 1.00 32.46 O +ATOM 2339 CB GLN B 56 25.443 18.744 -43.022 1.00 33.50 C +ATOM 2340 CG GLN B 56 26.871 18.839 -42.564 1.00 39.01 C +ATOM 2341 CD GLN B 56 27.764 17.820 -43.178 1.00 44.18 C +ATOM 2342 OE1 GLN B 56 28.979 18.007 -43.221 1.00 48.19 O +ATOM 2343 NE2 GLN B 56 27.188 16.710 -43.651 1.00 46.21 N +ATOM 2344 N GLN B 57 22.285 18.954 -42.572 1.00 34.24 N +ATOM 2345 CA GLN B 57 20.931 19.000 -43.101 1.00 38.07 C +ATOM 2346 C GLN B 57 20.280 20.320 -42.695 1.00 38.01 C +ATOM 2347 O GLN B 57 19.496 20.893 -43.442 1.00 39.55 O +ATOM 2348 CB GLN B 57 20.109 17.843 -42.546 1.00 43.17 C +ATOM 2349 CG GLN B 57 19.282 17.143 -43.591 1.00 54.57 C +ATOM 2350 CD GLN B 57 20.153 16.539 -44.694 1.00 60.71 C +ATOM 2351 OE1 GLN B 57 19.985 16.842 -45.883 1.00 64.89 O +ATOM 2352 NE2 GLN B 57 21.103 15.694 -44.295 1.00 64.54 N +ATOM 2353 N LEU B 58 20.598 20.787 -41.493 1.00 37.64 N +ATOM 2354 CA LEU B 58 20.055 22.037 -40.978 1.00 36.17 C +ATOM 2355 C LEU B 58 20.839 23.218 -41.512 1.00 35.43 C +ATOM 2356 O LEU B 58 20.556 24.363 -41.170 1.00 36.55 O +ATOM 2357 CB LEU B 58 20.094 22.039 -39.453 1.00 35.27 C +ATOM 2358 CG LEU B 58 18.867 21.527 -38.705 1.00 36.70 C +ATOM 2359 CD1 LEU B 58 18.054 20.599 -39.560 1.00 38.30 C +ATOM 2360 CD2 LEU B 58 19.307 20.836 -37.418 1.00 37.64 C +ATOM 2361 N GLY B 59 21.850 22.929 -42.321 1.00 34.02 N +ATOM 2362 CA GLY B 59 22.655 23.981 -42.901 1.00 33.52 C +ATOM 2363 C GLY B 59 23.784 24.497 -42.034 1.00 34.38 C +ATOM 2364 O GLY B 59 24.203 25.636 -42.202 1.00 35.73 O +ATOM 2365 N GLY B 60 24.298 23.666 -41.133 1.00 33.06 N +ATOM 2366 CA GLY B 60 25.391 24.102 -40.286 1.00 30.29 C +ATOM 2367 C GLY B 60 26.717 23.480 -40.676 1.00 29.82 C +ATOM 2368 O GLY B 60 26.764 22.569 -41.504 1.00 29.01 O +ATOM 2369 N GLN B 61 27.791 23.957 -40.062 1.00 28.44 N +ATOM 2370 CA GLN B 61 29.146 23.476 -40.312 1.00 29.20 C +ATOM 2371 C GLN B 61 29.545 22.583 -39.146 1.00 26.88 C +ATOM 2372 O GLN B 61 29.496 23.021 -38.004 1.00 26.99 O +ATOM 2373 CB GLN B 61 30.096 24.676 -40.364 1.00 35.32 C +ATOM 2374 CG GLN B 61 30.679 24.985 -41.733 1.00 45.35 C +ATOM 2375 CD GLN B 61 31.805 24.029 -42.111 1.00 49.75 C +ATOM 2376 OE1 GLN B 61 31.569 22.850 -42.400 1.00 53.38 O +ATOM 2377 NE2 GLN B 61 33.035 24.530 -42.093 1.00 51.72 N +ATOM 2378 N ALA B 62 29.974 21.360 -39.420 1.00 23.33 N +ATOM 2379 CA ALA B 62 30.353 20.455 -38.353 1.00 23.37 C +ATOM 2380 C ALA B 62 31.287 19.364 -38.835 1.00 24.66 C +ATOM 2381 O ALA B 62 31.226 18.971 -39.998 1.00 25.95 O +ATOM 2382 CB ALA B 62 29.109 19.844 -37.724 1.00 23.41 C +ATOM 2383 N PHE B 63 32.139 18.868 -37.935 1.00 22.49 N +ATOM 2384 CA PHE B 63 33.120 17.823 -38.240 1.00 23.46 C +ATOM 2385 C PHE B 63 33.089 16.820 -37.105 1.00 23.75 C +ATOM 2386 O PHE B 63 32.914 17.209 -35.961 1.00 23.24 O +ATOM 2387 CB PHE B 63 34.528 18.425 -38.352 1.00 22.99 C +ATOM 2388 CG PHE B 63 34.579 19.670 -39.186 1.00 25.86 C +ATOM 2389 CD1 PHE B 63 34.249 20.904 -38.634 1.00 25.71 C +ATOM 2390 CD2 PHE B 63 34.911 19.606 -40.535 1.00 27.27 C +ATOM 2391 CE1 PHE B 63 34.241 22.057 -39.399 1.00 28.24 C +ATOM 2392 CE2 PHE B 63 34.908 20.760 -41.321 1.00 27.82 C +ATOM 2393 CZ PHE B 63 34.572 21.988 -40.753 1.00 28.47 C +ATOM 2394 N ALA B 64 33.258 15.541 -37.413 1.00 24.42 N +ATOM 2395 CA ALA B 64 33.227 14.504 -36.394 1.00 25.38 C +ATOM 2396 C ALA B 64 34.611 13.975 -36.066 1.00 27.23 C +ATOM 2397 O ALA B 64 35.513 13.972 -36.912 1.00 26.73 O +ATOM 2398 CB ALA B 64 32.309 13.367 -36.812 1.00 24.43 C +ATOM 2399 N CYS B 65 34.772 13.523 -34.829 1.00 27.45 N +ATOM 2400 CA CYS B 65 36.040 12.997 -34.356 1.00 28.07 C +ATOM 2401 C CYS B 65 35.770 12.004 -33.241 1.00 27.85 C +ATOM 2402 O CYS B 65 34.993 12.297 -32.335 1.00 28.32 O +ATOM 2403 CB CYS B 65 36.887 14.149 -33.817 1.00 29.14 C +ATOM 2404 SG CYS B 65 38.525 13.677 -33.267 1.00 35.11 S +ATOM 2405 N ARG B 66 36.309 10.798 -33.357 1.00 27.35 N +ATOM 2406 CA ARG B 66 36.130 9.819 -32.305 1.00 29.87 C +ATOM 2407 C ARG B 66 37.186 10.177 -31.262 1.00 31.38 C +ATOM 2408 O ARG B 66 38.365 10.297 -31.584 1.00 33.49 O +ATOM 2409 CB ARG B 66 36.364 8.392 -32.795 1.00 30.93 C +ATOM 2410 CG ARG B 66 36.193 7.374 -31.674 1.00 37.15 C +ATOM 2411 CD ARG B 66 36.648 5.959 -32.049 1.00 42.91 C +ATOM 2412 NE ARG B 66 36.563 4.999 -30.929 1.00 47.40 N +ATOM 2413 CZ ARG B 66 37.339 5.004 -29.836 1.00 47.63 C +ATOM 2414 NH1 ARG B 66 38.290 5.923 -29.669 1.00 46.00 N +ATOM 2415 NH2 ARG B 66 37.161 4.077 -28.900 1.00 47.21 N +ATOM 2416 N CYS B 67 36.760 10.436 -30.035 1.00 29.85 N +ATOM 2417 CA CYS B 67 37.697 10.776 -28.981 1.00 28.42 C +ATOM 2418 C CYS B 67 37.214 10.242 -27.667 1.00 25.03 C +ATOM 2419 O CYS B 67 36.101 10.554 -27.242 1.00 24.30 O +ATOM 2420 CB CYS B 67 37.853 12.286 -28.836 1.00 31.14 C +ATOM 2421 SG CYS B 67 38.570 12.785 -27.211 1.00 39.30 S +ATOM 2422 N ASP B 68 38.034 9.395 -27.064 1.00 22.40 N +ATOM 2423 CA ASP B 68 37.750 8.840 -25.749 1.00 24.33 C +ATOM 2424 C ASP B 68 38.369 9.889 -24.813 1.00 22.79 C +ATOM 2425 O ASP B 68 39.598 10.052 -24.780 1.00 22.99 O +ATOM 2426 CB ASP B 68 38.474 7.504 -25.568 1.00 24.78 C +ATOM 2427 CG ASP B 68 38.112 6.804 -24.257 1.00 26.92 C +ATOM 2428 OD1 ASP B 68 37.597 7.461 -23.327 1.00 24.65 O +ATOM 2429 OD2 ASP B 68 38.337 5.581 -24.178 1.00 27.27 O +ATOM 2430 N ILE B 69 37.535 10.612 -24.072 1.00 22.31 N +ATOM 2431 CA ILE B 69 38.050 11.654 -23.176 1.00 21.03 C +ATOM 2432 C ILE B 69 38.954 11.129 -22.049 1.00 20.25 C +ATOM 2433 O ILE B 69 39.675 11.905 -21.423 1.00 17.84 O +ATOM 2434 CB ILE B 69 36.916 12.478 -22.539 1.00 22.09 C +ATOM 2435 CG1 ILE B 69 36.042 11.572 -21.664 1.00 20.70 C +ATOM 2436 CG2 ILE B 69 36.115 13.217 -23.621 1.00 20.26 C +ATOM 2437 CD1 ILE B 69 35.172 12.329 -20.725 1.00 24.66 C +ATOM 2438 N THR B 70 38.912 9.822 -21.794 1.00 19.77 N +ATOM 2439 CA THR B 70 39.726 9.231 -20.743 1.00 21.30 C +ATOM 2440 C THR B 70 41.132 8.890 -21.206 1.00 22.34 C +ATOM 2441 O THR B 70 41.835 8.135 -20.549 1.00 24.12 O +ATOM 2442 CB THR B 70 39.067 7.972 -20.122 1.00 22.48 C +ATOM 2443 OG1 THR B 70 39.046 6.905 -21.069 1.00 22.29 O +ATOM 2444 CG2 THR B 70 37.643 8.275 -19.666 1.00 22.95 C +ATOM 2445 N SER B 71 41.548 9.459 -22.332 1.00 22.86 N +ATOM 2446 CA SER B 71 42.885 9.227 -22.874 1.00 21.69 C +ATOM 2447 C SER B 71 43.511 10.578 -23.149 1.00 21.21 C +ATOM 2448 O SER B 71 42.966 11.380 -23.913 1.00 22.15 O +ATOM 2449 CB SER B 71 42.806 8.418 -24.178 1.00 23.80 C +ATOM 2450 OG SER B 71 44.021 8.466 -24.917 1.00 21.78 O +ATOM 2451 N GLU B 72 44.641 10.853 -22.512 1.00 20.05 N +ATOM 2452 CA GLU B 72 45.305 12.128 -22.732 1.00 22.80 C +ATOM 2453 C GLU B 72 45.756 12.271 -24.185 1.00 20.94 C +ATOM 2454 O GLU B 72 45.804 13.380 -24.710 1.00 20.18 O +ATOM 2455 CB GLU B 72 46.489 12.296 -21.786 1.00 26.21 C +ATOM 2456 CG GLU B 72 46.056 12.387 -20.335 1.00 33.10 C +ATOM 2457 CD GLU B 72 47.194 12.740 -19.374 1.00 36.87 C +ATOM 2458 OE1 GLU B 72 48.379 12.668 -19.769 1.00 35.47 O +ATOM 2459 OE2 GLU B 72 46.880 13.093 -18.213 1.00 39.69 O +ATOM 2460 N GLN B 73 46.112 11.151 -24.809 1.00 20.87 N +ATOM 2461 CA GLN B 73 46.547 11.146 -26.208 1.00 20.54 C +ATOM 2462 C GLN B 73 45.383 11.530 -27.095 1.00 20.54 C +ATOM 2463 O GLN B 73 45.515 12.443 -27.909 1.00 23.51 O +ATOM 2464 CB GLN B 73 47.104 9.786 -26.606 1.00 19.75 C +ATOM 2465 CG GLN B 73 48.534 9.549 -26.124 1.00 22.87 C +ATOM 2466 CD GLN B 73 48.649 9.553 -24.576 1.00 25.61 C +ATOM 2467 OE1 GLN B 73 47.925 8.823 -23.899 1.00 25.14 O +ATOM 2468 NE2 GLN B 73 49.536 10.385 -24.036 1.00 22.57 N +ATOM 2469 N GLU B 74 44.229 10.894 -26.889 1.00 19.00 N +ATOM 2470 CA GLU B 74 43.041 11.207 -27.676 1.00 19.32 C +ATOM 2471 C GLU B 74 42.540 12.622 -27.451 1.00 18.05 C +ATOM 2472 O GLU B 74 41.976 13.235 -28.348 1.00 16.96 O +ATOM 2473 CB GLU B 74 41.935 10.178 -27.452 1.00 19.58 C +ATOM 2474 CG GLU B 74 42.357 8.802 -27.942 1.00 22.23 C +ATOM 2475 CD GLU B 74 41.186 7.851 -28.233 1.00 24.20 C +ATOM 2476 OE1 GLU B 74 40.117 8.318 -28.675 1.00 24.14 O +ATOM 2477 OE2 GLU B 74 41.353 6.625 -28.040 1.00 28.24 O +ATOM 2478 N LEU B 75 42.769 13.160 -26.262 1.00 18.31 N +ATOM 2479 CA LEU B 75 42.365 14.534 -25.983 1.00 17.00 C +ATOM 2480 C LEU B 75 43.242 15.503 -26.785 1.00 15.61 C +ATOM 2481 O LEU B 75 42.764 16.498 -27.324 1.00 14.68 O +ATOM 2482 CB LEU B 75 42.489 14.835 -24.476 1.00 19.16 C +ATOM 2483 CG LEU B 75 41.489 14.106 -23.557 1.00 19.66 C +ATOM 2484 CD1 LEU B 75 41.819 14.396 -22.100 1.00 19.61 C +ATOM 2485 CD2 LEU B 75 40.069 14.553 -23.889 1.00 15.74 C +ATOM 2486 N SER B 76 44.531 15.195 -26.868 1.00 15.56 N +ATOM 2487 CA SER B 76 45.478 16.034 -27.598 1.00 18.98 C +ATOM 2488 C SER B 76 45.153 16.010 -29.107 1.00 17.94 C +ATOM 2489 O SER B 76 45.202 17.035 -29.789 1.00 17.88 O +ATOM 2490 CB SER B 76 46.889 15.515 -27.365 1.00 20.31 C +ATOM 2491 OG SER B 76 47.828 16.514 -27.687 1.00 30.93 O +ATOM 2492 N ALA B 77 44.826 14.826 -29.600 1.00 16.99 N +ATOM 2493 CA ALA B 77 44.461 14.632 -30.998 1.00 18.99 C +ATOM 2494 C ALA B 77 43.201 15.439 -31.317 1.00 19.19 C +ATOM 2495 O ALA B 77 43.125 16.100 -32.366 1.00 17.77 O +ATOM 2496 CB ALA B 77 44.217 13.144 -31.264 1.00 17.80 C +ATOM 2497 N LEU B 78 42.231 15.396 -30.398 1.00 15.95 N +ATOM 2498 CA LEU B 78 40.972 16.107 -30.543 1.00 16.29 C +ATOM 2499 C LEU B 78 41.273 17.586 -30.659 1.00 15.85 C +ATOM 2500 O LEU B 78 40.688 18.272 -31.491 1.00 18.75 O +ATOM 2501 CB LEU B 78 40.056 15.877 -29.330 1.00 17.45 C +ATOM 2502 CG LEU B 78 38.516 15.983 -29.364 1.00 18.22 C +ATOM 2503 CD1 LEU B 78 38.017 16.624 -28.077 1.00 16.54 C +ATOM 2504 CD2 LEU B 78 37.990 16.743 -30.536 1.00 17.90 C +ATOM 2505 N ALA B 79 42.186 18.096 -29.845 1.00 15.23 N +ATOM 2506 CA ALA B 79 42.491 19.519 -29.930 1.00 16.06 C +ATOM 2507 C ALA B 79 43.183 19.856 -31.262 1.00 16.79 C +ATOM 2508 O ALA B 79 42.872 20.864 -31.890 1.00 17.11 O +ATOM 2509 CB ALA B 79 43.332 19.957 -28.752 1.00 16.36 C +ATOM 2510 N ASP B 80 44.097 18.996 -31.695 1.00 18.19 N +ATOM 2511 CA ASP B 80 44.800 19.198 -32.965 1.00 19.25 C +ATOM 2512 C ASP B 80 43.798 19.135 -34.129 1.00 19.17 C +ATOM 2513 O ASP B 80 43.868 19.940 -35.053 1.00 19.59 O +ATOM 2514 CB ASP B 80 45.860 18.116 -33.155 1.00 20.25 C +ATOM 2515 CG ASP B 80 47.142 18.387 -32.372 1.00 21.78 C +ATOM 2516 OD1 ASP B 80 47.406 19.557 -31.990 1.00 19.32 O +ATOM 2517 OD2 ASP B 80 47.896 17.412 -32.182 1.00 24.21 O +ATOM 2518 N PHE B 81 42.870 18.182 -34.072 1.00 17.58 N +ATOM 2519 CA PHE B 81 41.850 18.015 -35.107 1.00 18.56 C +ATOM 2520 C PHE B 81 40.958 19.239 -35.249 1.00 21.04 C +ATOM 2521 O PHE B 81 40.722 19.714 -36.358 1.00 22.98 O +ATOM 2522 CB PHE B 81 40.994 16.776 -34.833 1.00 16.74 C +ATOM 2523 CG PHE B 81 39.880 16.568 -35.830 1.00 19.96 C +ATOM 2524 CD1 PHE B 81 40.102 15.852 -37.005 1.00 19.25 C +ATOM 2525 CD2 PHE B 81 38.602 17.060 -35.583 1.00 18.88 C +ATOM 2526 CE1 PHE B 81 39.062 15.624 -37.915 1.00 18.49 C +ATOM 2527 CE2 PHE B 81 37.556 16.838 -36.494 1.00 21.12 C +ATOM 2528 CZ PHE B 81 37.794 16.114 -37.664 1.00 17.90 C +ATOM 2529 N ALA B 82 40.489 19.788 -34.139 1.00 21.26 N +ATOM 2530 CA ALA B 82 39.615 20.954 -34.194 1.00 21.05 C +ATOM 2531 C ALA B 82 40.295 22.195 -34.766 1.00 21.99 C +ATOM 2532 O ALA B 82 39.665 23.015 -35.441 1.00 22.05 O +ATOM 2533 CB ALA B 82 39.058 21.252 -32.805 1.00 26.09 C +ATOM 2534 N ILE B 83 41.568 22.364 -34.447 1.00 23.01 N +ATOM 2535 CA ILE B 83 42.315 23.509 -34.930 1.00 26.69 C +ATOM 2536 C ILE B 83 42.579 23.408 -36.437 1.00 25.32 C +ATOM 2537 O ILE B 83 42.493 24.398 -37.154 1.00 24.37 O +ATOM 2538 CB ILE B 83 43.616 23.665 -34.136 1.00 30.36 C +ATOM 2539 CG1 ILE B 83 43.275 24.065 -32.699 1.00 34.04 C +ATOM 2540 CG2 ILE B 83 44.498 24.730 -34.749 1.00 32.52 C +ATOM 2541 CD1 ILE B 83 44.391 23.803 -31.718 1.00 38.08 C +ATOM 2542 N SER B 84 42.854 22.209 -36.921 1.00 24.00 N +ATOM 2543 CA SER B 84 43.094 22.040 -38.341 1.00 26.33 C +ATOM 2544 C SER B 84 41.781 22.180 -39.118 1.00 25.86 C +ATOM 2545 O SER B 84 41.773 22.749 -40.206 1.00 28.88 O +ATOM 2546 CB SER B 84 43.801 20.706 -38.630 1.00 25.08 C +ATOM 2547 OG SER B 84 42.929 19.601 -38.510 1.00 31.47 O +ATOM 2548 N LYS B 85 40.663 21.737 -38.541 1.00 23.88 N +ATOM 2549 CA LYS B 85 39.378 21.849 -39.217 1.00 23.93 C +ATOM 2550 C LYS B 85 38.706 23.193 -39.063 1.00 25.34 C +ATOM 2551 O LYS B 85 38.079 23.676 -39.997 1.00 27.15 O +ATOM 2552 CB LYS B 85 38.394 20.784 -38.745 1.00 24.07 C +ATOM 2553 CG LYS B 85 38.852 19.376 -38.989 1.00 29.06 C +ATOM 2554 CD LYS B 85 38.890 19.031 -40.468 1.00 34.74 C +ATOM 2555 CE LYS B 85 39.525 17.652 -40.701 1.00 39.41 C +ATOM 2556 NZ LYS B 85 38.962 16.923 -41.896 1.00 42.68 N +ATOM 2557 N LEU B 86 38.796 23.793 -37.886 1.00 24.55 N +ATOM 2558 CA LEU B 86 38.119 25.070 -37.658 1.00 24.76 C +ATOM 2559 C LEU B 86 39.043 26.266 -37.736 1.00 22.43 C +ATOM 2560 O LEU B 86 38.584 27.398 -37.849 1.00 24.73 O +ATOM 2561 CB LEU B 86 37.430 25.078 -36.287 1.00 27.61 C +ATOM 2562 CG LEU B 86 36.524 23.919 -35.875 1.00 28.55 C +ATOM 2563 CD1 LEU B 86 36.286 23.955 -34.369 1.00 31.62 C +ATOM 2564 CD2 LEU B 86 35.233 24.009 -36.620 1.00 30.50 C +ATOM 2565 N GLY B 87 40.342 26.035 -37.628 1.00 22.70 N +ATOM 2566 CA GLY B 87 41.280 27.144 -37.669 1.00 24.46 C +ATOM 2567 C GLY B 87 41.526 27.815 -36.322 1.00 24.83 C +ATOM 2568 O GLY B 87 42.586 28.406 -36.127 1.00 26.09 O +ATOM 2569 N LYS B 88 40.559 27.733 -35.402 1.00 25.91 N +ATOM 2570 CA LYS B 88 40.656 28.327 -34.059 1.00 24.13 C +ATOM 2571 C LYS B 88 39.599 27.702 -33.157 1.00 24.64 C +ATOM 2572 O LYS B 88 38.738 26.961 -33.645 1.00 23.29 O +ATOM 2573 CB LYS B 88 40.399 29.832 -34.123 1.00 22.73 C +ATOM 2574 CG LYS B 88 38.958 30.211 -34.393 1.00 24.23 C +ATOM 2575 CD LYS B 88 38.889 31.656 -34.786 1.00 27.50 C +ATOM 2576 CE LYS B 88 37.598 32.310 -34.337 1.00 33.25 C +ATOM 2577 NZ LYS B 88 36.373 31.672 -34.890 1.00 36.22 N +ATOM 2578 N VAL B 89 39.677 27.979 -31.849 1.00 24.39 N +ATOM 2579 CA VAL B 89 38.689 27.468 -30.888 1.00 21.72 C +ATOM 2580 C VAL B 89 38.239 28.627 -30.003 1.00 19.53 C +ATOM 2581 O VAL B 89 39.058 29.336 -29.433 1.00 19.55 O +ATOM 2582 CB VAL B 89 39.247 26.348 -29.979 1.00 24.44 C +ATOM 2583 CG1 VAL B 89 38.102 25.735 -29.161 1.00 23.39 C +ATOM 2584 CG2 VAL B 89 39.952 25.259 -30.796 1.00 24.17 C +ATOM 2585 N ASP B 90 36.938 28.848 -29.936 1.00 19.05 N +ATOM 2586 CA ASP B 90 36.388 29.923 -29.126 1.00 20.06 C +ATOM 2587 C ASP B 90 35.639 29.371 -27.919 1.00 19.70 C +ATOM 2588 O ASP B 90 35.524 30.035 -26.891 1.00 19.73 O +ATOM 2589 CB ASP B 90 35.363 30.720 -29.935 1.00 21.63 C +ATOM 2590 CG ASP B 90 35.940 31.327 -31.180 1.00 25.23 C +ATOM 2591 OD1 ASP B 90 36.703 32.299 -31.067 1.00 26.02 O +ATOM 2592 OD2 ASP B 90 35.626 30.835 -32.276 1.00 25.44 O +ATOM 2593 N ILE B 91 35.121 28.161 -28.069 1.00 18.14 N +ATOM 2594 CA ILE B 91 34.293 27.544 -27.051 1.00 16.68 C +ATOM 2595 C ILE B 91 34.593 26.056 -26.853 1.00 17.57 C +ATOM 2596 O ILE B 91 34.820 25.319 -27.810 1.00 16.95 O +ATOM 2597 CB ILE B 91 32.772 27.693 -27.471 1.00 16.74 C +ATOM 2598 CG1 ILE B 91 32.391 29.165 -27.657 1.00 15.48 C +ATOM 2599 CG2 ILE B 91 31.822 27.035 -26.468 1.00 19.49 C +ATOM 2600 CD1 ILE B 91 31.100 29.349 -28.402 1.00 16.56 C +ATOM 2601 N LEU B 92 34.631 25.629 -25.594 1.00 14.88 N +ATOM 2602 CA LEU B 92 34.813 24.233 -25.261 1.00 13.62 C +ATOM 2603 C LEU B 92 33.620 23.856 -24.381 1.00 15.01 C +ATOM 2604 O LEU B 92 33.323 24.569 -23.429 1.00 16.30 O +ATOM 2605 CB LEU B 92 36.100 24.007 -24.478 1.00 12.77 C +ATOM 2606 CG LEU B 92 36.158 22.583 -23.920 1.00 16.20 C +ATOM 2607 CD1 LEU B 92 36.181 21.566 -25.054 1.00 18.14 C +ATOM 2608 CD2 LEU B 92 37.377 22.400 -23.051 1.00 17.63 C +ATOM 2609 N VAL B 93 32.854 22.851 -24.793 1.00 16.02 N +ATOM 2610 CA VAL B 93 31.739 22.353 -24.001 1.00 14.89 C +ATOM 2611 C VAL B 93 32.137 20.937 -23.585 1.00 16.54 C +ATOM 2612 O VAL B 93 32.115 19.980 -24.384 1.00 12.81 O +ATOM 2613 CB VAL B 93 30.408 22.317 -24.751 1.00 13.47 C +ATOM 2614 CG1 VAL B 93 29.322 21.718 -23.869 1.00 14.67 C +ATOM 2615 CG2 VAL B 93 29.997 23.696 -25.139 1.00 12.58 C +ATOM 2616 N ASN B 94 32.599 20.833 -22.339 1.00 15.21 N +ATOM 2617 CA ASN B 94 33.036 19.569 -21.761 1.00 16.28 C +ATOM 2618 C ASN B 94 31.770 18.917 -21.204 1.00 18.82 C +ATOM 2619 O ASN B 94 31.266 19.257 -20.123 1.00 17.79 O +ATOM 2620 CB ASN B 94 34.097 19.836 -20.682 1.00 17.14 C +ATOM 2621 CG ASN B 94 34.728 18.579 -20.165 1.00 19.82 C +ATOM 2622 OD1 ASN B 94 35.743 18.112 -20.695 1.00 22.63 O +ATOM 2623 ND2 ASN B 94 34.139 18.010 -19.112 1.00 19.45 N +ATOM 2624 N ASN B 95 31.187 18.062 -22.027 1.00 15.92 N +ATOM 2625 CA ASN B 95 29.957 17.412 -21.669 1.00 14.95 C +ATOM 2626 C ASN B 95 30.121 15.952 -21.310 1.00 17.09 C +ATOM 2627 O ASN B 95 29.431 15.465 -20.417 1.00 17.51 O +ATOM 2628 CB ASN B 95 28.936 17.609 -22.794 1.00 13.54 C +ATOM 2629 CG ASN B 95 27.842 16.652 -22.738 1.00 14.53 C +ATOM 2630 OD1 ASN B 95 26.851 16.854 -22.036 1.00 15.90 O +ATOM 2631 ND2 ASN B 95 27.974 15.576 -23.495 1.00 14.07 N +ATOM 2632 N ALA B 96 31.036 15.246 -21.965 1.00 13.29 N +ATOM 2633 CA ALA B 96 31.204 13.829 -21.664 1.00 14.31 C +ATOM 2634 C ALA B 96 31.612 13.620 -20.199 1.00 17.27 C +ATOM 2635 O ALA B 96 32.300 14.461 -19.615 1.00 16.90 O +ATOM 2636 CB ALA B 96 32.222 13.199 -22.591 1.00 13.63 C +ATOM 2637 N GLY B 97 31.152 12.508 -19.629 1.00 19.29 N +ATOM 2638 CA GLY B 97 31.444 12.156 -18.248 1.00 22.50 C +ATOM 2639 C GLY B 97 30.453 11.088 -17.804 1.00 24.66 C +ATOM 2640 O GLY B 97 29.779 10.482 -18.641 1.00 25.01 O +ATOM 2641 N GLY B 98 30.347 10.851 -16.499 1.00 23.98 N +ATOM 2642 CA GLY B 98 29.409 9.859 -16.010 1.00 22.16 C +ATOM 2643 C GLY B 98 29.983 9.092 -14.842 1.00 20.73 C +ATOM 2644 O GLY B 98 30.767 9.636 -14.081 1.00 20.96 O +ATOM 2645 N GLY B 99 29.614 7.824 -14.725 1.00 20.68 N +ATOM 2646 CA GLY B 99 30.094 6.996 -13.634 1.00 22.08 C +ATOM 2647 C GLY B 99 28.916 6.335 -12.941 1.00 21.53 C +ATOM 2648 O GLY B 99 28.876 5.112 -12.786 1.00 24.44 O +ATOM 2649 N GLY B 100 27.953 7.139 -12.514 1.00 21.00 N +ATOM 2650 CA GLY B 100 26.779 6.596 -11.842 1.00 22.00 C +ATOM 2651 C GLY B 100 26.938 6.018 -10.432 1.00 20.98 C +ATOM 2652 O GLY B 100 28.025 6.031 -9.850 1.00 20.52 O +ATOM 2653 N PRO B 101 25.855 5.457 -9.885 1.00 21.85 N +ATOM 2654 CA PRO B 101 25.761 4.842 -8.553 1.00 20.64 C +ATOM 2655 C PRO B 101 26.714 3.670 -8.382 1.00 20.98 C +ATOM 2656 O PRO B 101 26.816 2.809 -9.260 1.00 21.77 O +ATOM 2657 CB PRO B 101 24.314 4.341 -8.502 1.00 20.59 C +ATOM 2658 CG PRO B 101 23.603 5.174 -9.508 1.00 22.33 C +ATOM 2659 CD PRO B 101 24.589 5.288 -10.620 1.00 20.59 C +ATOM 2660 N LYS B 102 27.382 3.612 -7.238 1.00 18.97 N +ATOM 2661 CA LYS B 102 28.316 2.532 -6.944 1.00 20.51 C +ATOM 2662 C LYS B 102 28.275 2.258 -5.427 1.00 20.73 C +ATOM 2663 O LYS B 102 28.101 3.185 -4.626 1.00 20.45 O +ATOM 2664 CB LYS B 102 29.743 2.932 -7.356 1.00 21.03 C +ATOM 2665 CG LYS B 102 30.314 2.210 -8.568 1.00 26.15 C +ATOM 2666 CD LYS B 102 30.031 2.941 -9.853 1.00 29.42 C +ATOM 2667 CE LYS B 102 30.736 2.273 -11.028 1.00 30.35 C +ATOM 2668 NZ LYS B 102 30.301 0.861 -11.260 1.00 32.30 N +ATOM 2669 N PRO B 103 28.403 0.984 -5.019 1.00 20.74 N +ATOM 2670 CA PRO B 103 28.381 0.649 -3.597 1.00 18.62 C +ATOM 2671 C PRO B 103 29.666 1.136 -2.933 1.00 19.22 C +ATOM 2672 O PRO B 103 30.714 1.210 -3.573 1.00 18.72 O +ATOM 2673 CB PRO B 103 28.309 -0.877 -3.628 1.00 20.54 C +ATOM 2674 CG PRO B 103 29.115 -1.218 -4.823 1.00 19.03 C +ATOM 2675 CD PRO B 103 28.588 -0.234 -5.830 1.00 20.13 C +ATOM 2676 N PHE B 104 29.608 1.418 -1.639 1.00 18.04 N +ATOM 2677 CA PHE B 104 30.777 1.898 -0.920 1.00 16.15 C +ATOM 2678 C PHE B 104 31.990 0.981 -1.075 1.00 14.24 C +ATOM 2679 O PHE B 104 33.131 1.446 -1.136 1.00 16.52 O +ATOM 2680 CB PHE B 104 30.442 2.109 0.571 1.00 15.57 C +ATOM 2681 CG PHE B 104 31.632 2.455 1.410 1.00 14.46 C +ATOM 2682 CD1 PHE B 104 32.090 3.759 1.478 1.00 15.37 C +ATOM 2683 CD2 PHE B 104 32.349 1.456 2.074 1.00 16.76 C +ATOM 2684 CE1 PHE B 104 33.260 4.078 2.191 1.00 15.08 C +ATOM 2685 CE2 PHE B 104 33.515 1.764 2.786 1.00 17.33 C +ATOM 2686 CZ PHE B 104 33.973 3.084 2.840 1.00 14.26 C +ATOM 2687 N ASP B 105 31.760 -0.319 -1.145 1.00 15.14 N +ATOM 2688 CA ASP B 105 32.876 -1.251 -1.271 1.00 20.48 C +ATOM 2689 C ASP B 105 33.346 -1.545 -2.710 1.00 21.84 C +ATOM 2690 O ASP B 105 33.964 -2.579 -2.972 1.00 23.72 O +ATOM 2691 CB ASP B 105 32.568 -2.550 -0.535 1.00 24.13 C +ATOM 2692 CG ASP B 105 31.402 -3.300 -1.131 1.00 31.80 C +ATOM 2693 OD1 ASP B 105 30.631 -2.728 -1.931 1.00 35.78 O +ATOM 2694 OD2 ASP B 105 31.249 -4.491 -0.799 1.00 39.35 O +ATOM 2695 N MET B 106 33.029 -0.651 -3.638 1.00 19.30 N +ATOM 2696 CA MET B 106 33.440 -0.797 -5.024 1.00 17.88 C +ATOM 2697 C MET B 106 34.970 -0.912 -5.123 1.00 18.77 C +ATOM 2698 O MET B 106 35.683 -0.470 -4.237 1.00 18.64 O +ATOM 2699 CB MET B 106 33.002 0.455 -5.782 1.00 16.63 C +ATOM 2700 CG MET B 106 33.863 1.683 -5.495 1.00 11.80 C +ATOM 2701 SD MET B 106 33.277 3.157 -6.300 1.00 19.57 S +ATOM 2702 CE MET B 106 32.111 3.861 -5.168 1.00 16.41 C +ATOM 2703 N PRO B 107 35.495 -1.523 -6.208 1.00 20.93 N +ATOM 2704 CA PRO B 107 36.950 -1.662 -6.401 1.00 18.99 C +ATOM 2705 C PRO B 107 37.503 -0.254 -6.601 1.00 20.00 C +ATOM 2706 O PRO B 107 36.801 0.608 -7.149 1.00 21.34 O +ATOM 2707 CB PRO B 107 37.047 -2.426 -7.726 1.00 19.29 C +ATOM 2708 CG PRO B 107 35.792 -3.218 -7.764 1.00 19.24 C +ATOM 2709 CD PRO B 107 34.757 -2.242 -7.266 1.00 21.10 C +ATOM 2710 N MET B 108 38.751 -0.006 -6.221 1.00 19.64 N +ATOM 2711 CA MET B 108 39.293 1.329 -6.397 1.00 20.62 C +ATOM 2712 C MET B 108 39.288 1.757 -7.856 1.00 23.03 C +ATOM 2713 O MET B 108 39.167 2.946 -8.168 1.00 21.39 O +ATOM 2714 CB MET B 108 40.687 1.447 -5.798 1.00 21.66 C +ATOM 2715 CG MET B 108 40.672 1.716 -4.274 1.00 22.97 C +ATOM 2716 SD MET B 108 39.652 3.153 -3.774 1.00 22.88 S +ATOM 2717 CE MET B 108 40.701 4.510 -4.323 1.00 19.39 C +ATOM 2718 N ALA B 109 39.342 0.779 -8.754 1.00 23.45 N +ATOM 2719 CA ALA B 109 39.326 1.061 -10.187 1.00 22.68 C +ATOM 2720 C ALA B 109 38.083 1.870 -10.558 1.00 22.92 C +ATOM 2721 O ALA B 109 38.184 2.860 -11.298 1.00 21.74 O +ATOM 2722 CB ALA B 109 39.380 -0.241 -10.989 1.00 21.69 C +ATOM 2723 N ASP B 110 36.931 1.478 -10.005 1.00 21.51 N +ATOM 2724 CA ASP B 110 35.663 2.162 -10.272 1.00 22.92 C +ATOM 2725 C ASP B 110 35.602 3.566 -9.704 1.00 21.74 C +ATOM 2726 O ASP B 110 34.988 4.449 -10.309 1.00 20.27 O +ATOM 2727 CB ASP B 110 34.474 1.371 -9.721 1.00 26.04 C +ATOM 2728 CG ASP B 110 34.193 0.105 -10.498 1.00 31.09 C +ATOM 2729 OD1 ASP B 110 34.979 -0.245 -11.408 1.00 35.13 O +ATOM 2730 OD2 ASP B 110 33.177 -0.550 -10.191 1.00 33.22 O +ATOM 2731 N PHE B 111 36.196 3.761 -8.521 1.00 20.93 N +ATOM 2732 CA PHE B 111 36.197 5.069 -7.870 1.00 18.08 C +ATOM 2733 C PHE B 111 37.036 6.028 -8.705 1.00 17.64 C +ATOM 2734 O PHE B 111 36.611 7.146 -8.993 1.00 17.71 O +ATOM 2735 CB PHE B 111 36.744 4.977 -6.417 1.00 15.96 C +ATOM 2736 CG PHE B 111 36.549 6.242 -5.608 1.00 11.84 C +ATOM 2737 CD1 PHE B 111 35.363 6.463 -4.913 1.00 13.33 C +ATOM 2738 CD2 PHE B 111 37.526 7.223 -5.574 1.00 10.85 C +ATOM 2739 CE1 PHE B 111 35.153 7.643 -4.201 1.00 10.33 C +ATOM 2740 CE2 PHE B 111 37.326 8.407 -4.868 1.00 12.08 C +ATOM 2741 CZ PHE B 111 36.138 8.616 -4.180 1.00 10.70 C +ATOM 2742 N ARG B 112 38.208 5.574 -9.130 1.00 18.59 N +ATOM 2743 CA ARG B 112 39.112 6.411 -9.924 1.00 21.78 C +ATOM 2744 C ARG B 112 38.542 6.739 -11.317 1.00 21.80 C +ATOM 2745 O ARG B 112 38.674 7.866 -11.809 1.00 21.12 O +ATOM 2746 CB ARG B 112 40.471 5.728 -10.012 1.00 23.55 C +ATOM 2747 CG ARG B 112 40.918 5.224 -8.647 1.00 28.15 C +ATOM 2748 CD ARG B 112 42.275 4.580 -8.656 1.00 28.60 C +ATOM 2749 NE ARG B 112 43.289 5.610 -8.744 1.00 32.23 N +ATOM 2750 CZ ARG B 112 44.184 5.871 -7.804 1.00 30.10 C +ATOM 2751 NH1 ARG B 112 44.239 5.167 -6.689 1.00 31.30 N +ATOM 2752 NH2 ARG B 112 45.045 6.840 -8.006 1.00 30.03 N +ATOM 2753 N ARG B 113 37.828 5.771 -11.884 1.00 22.53 N +ATOM 2754 CA ARG B 113 37.174 5.896 -13.177 1.00 22.87 C +ATOM 2755 C ARG B 113 36.295 7.149 -13.216 1.00 21.48 C +ATOM 2756 O ARG B 113 36.341 7.905 -14.180 1.00 21.52 O +ATOM 2757 CB ARG B 113 36.319 4.651 -13.428 1.00 28.64 C +ATOM 2758 CG ARG B 113 36.369 4.129 -14.856 1.00 41.24 C +ATOM 2759 CD ARG B 113 35.434 4.898 -15.778 1.00 49.52 C +ATOM 2760 NE ARG B 113 35.833 4.806 -17.184 1.00 56.36 N +ATOM 2761 CZ ARG B 113 34.989 4.764 -18.216 1.00 59.30 C +ATOM 2762 NH1 ARG B 113 33.671 4.769 -18.014 1.00 60.20 N +ATOM 2763 NH2 ARG B 113 35.464 4.694 -19.457 1.00 59.21 N +ATOM 2764 N ALA B 114 35.534 7.398 -12.153 1.00 18.30 N +ATOM 2765 CA ALA B 114 34.668 8.568 -12.098 1.00 15.81 C +ATOM 2766 C ALA B 114 35.479 9.855 -12.166 1.00 15.39 C +ATOM 2767 O ALA B 114 35.006 10.864 -12.695 1.00 16.03 O +ATOM 2768 CB ALA B 114 33.812 8.550 -10.840 1.00 14.95 C +ATOM 2769 N TYR B 115 36.691 9.829 -11.620 1.00 13.03 N +ATOM 2770 CA TYR B 115 37.563 10.992 -11.654 1.00 15.31 C +ATOM 2771 C TYR B 115 38.169 11.180 -13.054 1.00 16.99 C +ATOM 2772 O TYR B 115 38.404 12.320 -13.490 1.00 16.68 O +ATOM 2773 CB TYR B 115 38.642 10.890 -10.573 1.00 14.72 C +ATOM 2774 CG TYR B 115 38.085 11.281 -9.220 1.00 15.89 C +ATOM 2775 CD1 TYR B 115 37.231 10.421 -8.527 1.00 15.57 C +ATOM 2776 CD2 TYR B 115 38.316 12.547 -8.693 1.00 16.09 C +ATOM 2777 CE1 TYR B 115 36.616 10.820 -7.355 1.00 16.32 C +ATOM 2778 CE2 TYR B 115 37.703 12.955 -7.510 1.00 17.85 C +ATOM 2779 CZ TYR B 115 36.850 12.084 -6.846 1.00 18.80 C +ATOM 2780 OH TYR B 115 36.241 12.488 -5.661 1.00 19.36 O +ATOM 2781 N GLU B 116 38.423 10.067 -13.740 1.00 18.27 N +ATOM 2782 CA GLU B 116 38.945 10.117 -15.108 1.00 21.49 C +ATOM 2783 C GLU B 116 37.891 10.772 -15.989 1.00 20.80 C +ATOM 2784 O GLU B 116 38.191 11.697 -16.737 1.00 23.66 O +ATOM 2785 CB GLU B 116 39.219 8.714 -15.651 1.00 24.08 C +ATOM 2786 CG GLU B 116 40.378 7.995 -14.985 1.00 29.98 C +ATOM 2787 CD GLU B 116 41.675 8.815 -14.997 1.00 32.49 C +ATOM 2788 OE1 GLU B 116 41.849 9.680 -15.902 1.00 32.42 O +ATOM 2789 OE2 GLU B 116 42.510 8.574 -14.087 1.00 36.67 O +ATOM 2790 N LEU B 117 36.650 10.326 -15.843 1.00 18.64 N +ATOM 2791 CA LEU B 117 35.539 10.842 -16.619 1.00 18.50 C +ATOM 2792 C LEU B 117 35.101 12.252 -16.323 1.00 19.01 C +ATOM 2793 O LEU B 117 34.760 12.980 -17.242 1.00 18.58 O +ATOM 2794 CB LEU B 117 34.308 9.958 -16.461 1.00 18.55 C +ATOM 2795 CG LEU B 117 34.348 8.529 -16.979 1.00 21.17 C +ATOM 2796 CD1 LEU B 117 33.206 7.741 -16.371 1.00 21.40 C +ATOM 2797 CD2 LEU B 117 34.227 8.558 -18.490 1.00 23.50 C +ATOM 2798 N ASN B 118 35.086 12.661 -15.054 1.00 17.48 N +ATOM 2799 CA ASN B 118 34.562 13.986 -14.742 1.00 15.33 C +ATOM 2800 C ASN B 118 35.529 15.056 -14.360 1.00 13.84 C +ATOM 2801 O ASN B 118 35.187 16.228 -14.404 1.00 15.27 O +ATOM 2802 CB ASN B 118 33.510 13.893 -13.633 1.00 16.52 C +ATOM 2803 CG ASN B 118 32.462 12.866 -13.920 1.00 20.69 C +ATOM 2804 OD1 ASN B 118 31.828 12.895 -14.974 1.00 22.77 O +ATOM 2805 ND2 ASN B 118 32.262 11.934 -12.991 1.00 18.42 N +ATOM 2806 N VAL B 119 36.741 14.669 -14.006 1.00 14.39 N +ATOM 2807 CA VAL B 119 37.702 15.646 -13.549 1.00 13.64 C +ATOM 2808 C VAL B 119 38.991 15.785 -14.348 1.00 11.98 C +ATOM 2809 O VAL B 119 39.299 16.873 -14.842 1.00 12.16 O +ATOM 2810 CB VAL B 119 38.067 15.375 -12.044 1.00 14.59 C +ATOM 2811 CG1 VAL B 119 38.945 16.501 -11.483 1.00 12.36 C +ATOM 2812 CG2 VAL B 119 36.792 15.219 -11.205 1.00 13.85 C +ATOM 2813 N PHE B 120 39.759 14.703 -14.444 1.00 13.83 N +ATOM 2814 CA PHE B 120 41.048 14.756 -15.114 1.00 15.75 C +ATOM 2815 C PHE B 120 40.958 15.074 -16.614 1.00 16.89 C +ATOM 2816 O PHE B 120 41.775 15.839 -17.147 1.00 15.50 O +ATOM 2817 CB PHE B 120 41.835 13.469 -14.862 1.00 19.35 C +ATOM 2818 CG PHE B 120 42.083 13.168 -13.404 1.00 19.50 C +ATOM 2819 CD1 PHE B 120 42.516 14.163 -12.530 1.00 24.19 C +ATOM 2820 CD2 PHE B 120 41.893 11.880 -12.912 1.00 21.29 C +ATOM 2821 CE1 PHE B 120 42.756 13.872 -11.180 1.00 22.28 C +ATOM 2822 CE2 PHE B 120 42.134 11.575 -11.561 1.00 22.79 C +ATOM 2823 CZ PHE B 120 42.564 12.571 -10.700 1.00 20.75 C +ATOM 2824 N SER B 121 39.970 14.485 -17.280 1.00 15.72 N +ATOM 2825 CA SER B 121 39.748 14.730 -18.702 1.00 18.33 C +ATOM 2826 C SER B 121 39.387 16.203 -18.887 1.00 18.42 C +ATOM 2827 O SER B 121 39.956 16.887 -19.750 1.00 19.00 O +ATOM 2828 CB SER B 121 38.595 13.864 -19.208 1.00 19.01 C +ATOM 2829 OG SER B 121 37.397 14.138 -18.488 1.00 20.47 O +ATOM 2830 N PHE B 122 38.440 16.677 -18.076 1.00 16.87 N +ATOM 2831 CA PHE B 122 37.982 18.064 -18.111 1.00 15.16 C +ATOM 2832 C PHE B 122 39.134 19.046 -17.889 1.00 15.14 C +ATOM 2833 O PHE B 122 39.274 20.037 -18.621 1.00 15.01 O +ATOM 2834 CB PHE B 122 36.859 18.283 -17.072 1.00 12.73 C +ATOM 2835 CG PHE B 122 36.519 19.744 -16.808 1.00 17.28 C +ATOM 2836 CD1 PHE B 122 36.437 20.677 -17.852 1.00 16.01 C +ATOM 2837 CD2 PHE B 122 36.306 20.195 -15.505 1.00 16.08 C +ATOM 2838 CE1 PHE B 122 36.154 22.028 -17.594 1.00 15.31 C +ATOM 2839 CE2 PHE B 122 36.025 21.535 -15.250 1.00 14.41 C +ATOM 2840 CZ PHE B 122 35.951 22.451 -16.289 1.00 15.39 C +ATOM 2841 N PHE B 123 39.981 18.780 -16.904 1.00 14.42 N +ATOM 2842 CA PHE B 123 41.071 19.701 -16.642 1.00 13.58 C +ATOM 2843 C PHE B 123 42.122 19.708 -17.765 1.00 12.85 C +ATOM 2844 O PHE B 123 42.565 20.776 -18.215 1.00 12.77 O +ATOM 2845 CB PHE B 123 41.729 19.390 -15.294 1.00 12.34 C +ATOM 2846 CG PHE B 123 42.847 20.315 -14.951 1.00 9.78 C +ATOM 2847 CD1 PHE B 123 42.591 21.644 -14.629 1.00 11.38 C +ATOM 2848 CD2 PHE B 123 44.162 19.875 -14.988 1.00 9.05 C +ATOM 2849 CE1 PHE B 123 43.624 22.532 -14.350 1.00 11.02 C +ATOM 2850 CE2 PHE B 123 45.198 20.755 -14.714 1.00 9.95 C +ATOM 2851 CZ PHE B 123 44.918 22.095 -14.391 1.00 9.72 C +ATOM 2852 N HIS B 124 42.534 18.525 -18.200 1.00 12.99 N +ATOM 2853 CA HIS B 124 43.542 18.441 -19.251 1.00 16.63 C +ATOM 2854 C HIS B 124 43.083 19.055 -20.585 1.00 18.26 C +ATOM 2855 O HIS B 124 43.858 19.776 -21.228 1.00 21.71 O +ATOM 2856 CB HIS B 124 43.998 17.010 -19.484 1.00 14.37 C +ATOM 2857 CG HIS B 124 45.235 16.917 -20.319 1.00 16.46 C +ATOM 2858 ND1 HIS B 124 46.251 17.847 -20.242 1.00 18.21 N +ATOM 2859 CD2 HIS B 124 45.629 16.004 -21.237 1.00 15.25 C +ATOM 2860 CE1 HIS B 124 47.218 17.507 -21.073 1.00 19.09 C +ATOM 2861 NE2 HIS B 124 46.864 16.391 -21.688 1.00 19.11 N +ATOM 2862 N LEU B 125 41.838 18.796 -20.984 1.00 16.53 N +ATOM 2863 CA LEU B 125 41.327 19.356 -22.224 1.00 15.93 C +ATOM 2864 C LEU B 125 41.342 20.877 -22.126 1.00 16.81 C +ATOM 2865 O LEU B 125 41.720 21.550 -23.077 1.00 18.61 O +ATOM 2866 CB LEU B 125 39.937 18.807 -22.549 1.00 16.39 C +ATOM 2867 CG LEU B 125 39.279 19.206 -23.881 1.00 16.20 C +ATOM 2868 CD1 LEU B 125 40.253 18.976 -25.011 1.00 17.56 C +ATOM 2869 CD2 LEU B 125 38.010 18.404 -24.113 1.00 16.30 C +ATOM 2870 N SER B 126 41.015 21.427 -20.959 1.00 17.81 N +ATOM 2871 CA SER B 126 41.049 22.885 -20.773 1.00 16.69 C +ATOM 2872 C SER B 126 42.483 23.418 -20.898 1.00 15.44 C +ATOM 2873 O SER B 126 42.690 24.534 -21.373 1.00 18.62 O +ATOM 2874 CB SER B 126 40.478 23.294 -19.401 1.00 15.03 C +ATOM 2875 OG SER B 126 39.108 22.950 -19.274 1.00 15.03 O +ATOM 2876 N GLN B 127 43.467 22.634 -20.462 1.00 15.45 N +ATOM 2877 CA GLN B 127 44.860 23.053 -20.551 1.00 15.36 C +ATOM 2878 C GLN B 127 45.263 23.110 -22.025 1.00 17.60 C +ATOM 2879 O GLN B 127 46.043 23.967 -22.421 1.00 18.46 O +ATOM 2880 CB GLN B 127 45.794 22.054 -19.867 1.00 15.68 C +ATOM 2881 CG GLN B 127 45.864 22.106 -18.351 1.00 14.86 C +ATOM 2882 CD GLN B 127 46.986 21.228 -17.815 1.00 14.75 C +ATOM 2883 OE1 GLN B 127 47.183 20.109 -18.277 1.00 16.71 O +ATOM 2884 NE2 GLN B 127 47.749 21.753 -16.871 1.00 18.73 N +ATOM 2885 N LEU B 128 44.796 22.127 -22.792 1.00 17.71 N +ATOM 2886 CA LEU B 128 45.086 22.001 -24.234 1.00 19.33 C +ATOM 2887 C LEU B 128 44.501 23.154 -25.033 1.00 20.29 C +ATOM 2888 O LEU B 128 45.164 23.745 -25.884 1.00 23.57 O +ATOM 2889 CB LEU B 128 44.493 20.690 -24.764 1.00 15.87 C +ATOM 2890 CG LEU B 128 45.325 19.409 -24.849 1.00 16.28 C +ATOM 2891 CD1 LEU B 128 46.573 19.500 -24.074 1.00 20.88 C +ATOM 2892 CD2 LEU B 128 44.524 18.204 -24.448 1.00 18.29 C +ATOM 2893 N VAL B 129 43.251 23.462 -24.731 1.00 19.76 N +ATOM 2894 CA VAL B 129 42.483 24.501 -25.391 1.00 20.39 C +ATOM 2895 C VAL B 129 42.759 25.950 -24.984 1.00 20.84 C +ATOM 2896 O VAL B 129 42.657 26.850 -25.807 1.00 20.22 O +ATOM 2897 CB VAL B 129 40.982 24.164 -25.235 1.00 23.64 C +ATOM 2898 CG1 VAL B 129 40.113 25.354 -25.507 1.00 28.21 C +ATOM 2899 CG2 VAL B 129 40.618 23.034 -26.167 1.00 24.99 C +ATOM 2900 N ALA B 130 43.139 26.182 -23.731 1.00 22.18 N +ATOM 2901 CA ALA B 130 43.391 27.544 -23.240 1.00 21.82 C +ATOM 2902 C ALA B 130 44.330 28.436 -24.076 1.00 20.86 C +ATOM 2903 O ALA B 130 44.038 29.614 -24.291 1.00 20.76 O +ATOM 2904 CB ALA B 130 43.846 27.511 -21.775 1.00 19.53 C +ATOM 2905 N PRO B 131 45.482 27.907 -24.519 1.00 22.90 N +ATOM 2906 CA PRO B 131 46.404 28.721 -25.324 1.00 24.68 C +ATOM 2907 C PRO B 131 45.771 29.202 -26.648 1.00 24.47 C +ATOM 2908 O PRO B 131 45.992 30.334 -27.089 1.00 26.70 O +ATOM 2909 CB PRO B 131 47.566 27.762 -25.568 1.00 26.33 C +ATOM 2910 CG PRO B 131 47.549 26.895 -24.354 1.00 25.11 C +ATOM 2911 CD PRO B 131 46.078 26.592 -24.236 1.00 22.71 C +ATOM 2912 N GLU B 132 44.967 28.351 -27.272 1.00 24.23 N +ATOM 2913 CA GLU B 132 44.291 28.722 -28.506 1.00 23.59 C +ATOM 2914 C GLU B 132 43.336 29.866 -28.260 1.00 23.67 C +ATOM 2915 O GLU B 132 43.339 30.844 -28.993 1.00 20.99 O +ATOM 2916 CB GLU B 132 43.513 27.543 -29.051 1.00 27.11 C +ATOM 2917 CG GLU B 132 44.410 26.465 -29.587 1.00 34.35 C +ATOM 2918 CD GLU B 132 45.375 26.986 -30.681 1.00 37.62 C +ATOM 2919 OE1 GLU B 132 44.895 27.658 -31.632 1.00 37.41 O +ATOM 2920 OE2 GLU B 132 46.596 26.719 -30.560 1.00 37.98 O +ATOM 2921 N MET B 133 42.493 29.726 -27.238 1.00 23.65 N +ATOM 2922 CA MET B 133 41.536 30.778 -26.882 1.00 22.64 C +ATOM 2923 C MET B 133 42.288 32.052 -26.530 1.00 23.36 C +ATOM 2924 O MET B 133 41.871 33.144 -26.886 1.00 24.91 O +ATOM 2925 CB MET B 133 40.682 30.365 -25.680 1.00 21.07 C +ATOM 2926 CG MET B 133 39.667 29.284 -25.968 1.00 21.20 C +ATOM 2927 SD MET B 133 38.796 28.772 -24.470 1.00 19.68 S +ATOM 2928 CE MET B 133 37.651 27.593 -25.095 1.00 15.54 C +ATOM 2929 N GLU B 134 43.405 31.915 -25.833 1.00 24.15 N +ATOM 2930 CA GLU B 134 44.182 33.073 -25.449 1.00 28.82 C +ATOM 2931 C GLU B 134 44.647 33.841 -26.690 1.00 31.84 C +ATOM 2932 O GLU B 134 44.501 35.068 -26.758 1.00 30.06 O +ATOM 2933 CB GLU B 134 45.382 32.635 -24.619 1.00 30.07 C +ATOM 2934 CG GLU B 134 46.248 33.777 -24.107 1.00 34.87 C +ATOM 2935 CD GLU B 134 47.499 33.283 -23.351 1.00 38.91 C +ATOM 2936 OE1 GLU B 134 47.601 32.071 -23.043 1.00 41.88 O +ATOM 2937 OE2 GLU B 134 48.378 34.121 -23.075 1.00 45.43 O +ATOM 2938 N LYS B 135 45.148 33.121 -27.696 1.00 35.32 N +ATOM 2939 CA LYS B 135 45.626 33.772 -28.916 1.00 38.87 C +ATOM 2940 C LYS B 135 44.517 34.506 -29.667 1.00 38.68 C +ATOM 2941 O LYS B 135 44.770 35.538 -30.284 1.00 40.99 O +ATOM 2942 CB LYS B 135 46.383 32.796 -29.830 1.00 39.89 C +ATOM 2943 CG LYS B 135 45.526 31.839 -30.605 1.00 45.44 C +ATOM 2944 CD LYS B 135 46.361 30.730 -31.241 1.00 50.56 C +ATOM 2945 CE LYS B 135 47.191 31.220 -32.425 1.00 53.73 C +ATOM 2946 NZ LYS B 135 47.845 30.081 -33.159 1.00 55.20 N +ATOM 2947 N ASN B 136 43.284 34.022 -29.553 1.00 37.83 N +ATOM 2948 CA ASN B 136 42.152 34.668 -30.214 1.00 37.35 C +ATOM 2949 C ASN B 136 41.544 35.779 -29.355 1.00 36.03 C +ATOM 2950 O ASN B 136 40.503 36.340 -29.699 1.00 36.82 O +ATOM 2951 CB ASN B 136 41.062 33.652 -30.540 1.00 42.08 C +ATOM 2952 CG ASN B 136 41.605 32.385 -31.172 1.00 48.33 C +ATOM 2953 OD1 ASN B 136 42.435 32.432 -32.086 1.00 53.06 O +ATOM 2954 ND2 ASN B 136 41.146 31.239 -30.683 1.00 49.87 N +ATOM 2955 N GLY B 137 42.159 36.069 -28.215 1.00 33.51 N +ATOM 2956 CA GLY B 137 41.641 37.116 -27.355 1.00 31.86 C +ATOM 2957 C GLY B 137 40.576 36.700 -26.352 1.00 30.98 C +ATOM 2958 O GLY B 137 39.861 37.553 -25.820 1.00 32.21 O +ATOM 2959 N GLY B 138 40.467 35.407 -26.070 1.00 29.10 N +ATOM 2960 CA GLY B 138 39.475 34.966 -25.104 1.00 26.02 C +ATOM 2961 C GLY B 138 38.664 33.784 -25.586 1.00 25.36 C +ATOM 2962 O GLY B 138 38.819 33.330 -26.722 1.00 26.72 O +ATOM 2963 N GLY B 139 37.796 33.276 -24.726 1.00 20.35 N +ATOM 2964 CA GLY B 139 36.981 32.143 -25.087 1.00 18.15 C +ATOM 2965 C GLY B 139 36.044 31.832 -23.951 1.00 18.54 C +ATOM 2966 O GLY B 139 35.931 32.615 -22.996 1.00 18.74 O +ATOM 2967 N VAL B 140 35.370 30.693 -24.048 1.00 17.88 N +ATOM 2968 CA VAL B 140 34.433 30.261 -23.022 1.00 19.38 C +ATOM 2969 C VAL B 140 34.548 28.760 -22.839 1.00 18.86 C +ATOM 2970 O VAL B 140 34.614 28.016 -23.818 1.00 15.95 O +ATOM 2971 CB VAL B 140 32.963 30.531 -23.420 1.00 21.46 C +ATOM 2972 CG1 VAL B 140 32.048 30.272 -22.241 1.00 21.96 C +ATOM 2973 CG2 VAL B 140 32.783 31.942 -23.926 1.00 22.60 C +ATOM 2974 N ILE B 141 34.618 28.319 -21.586 1.00 16.45 N +ATOM 2975 CA ILE B 141 34.658 26.899 -21.279 1.00 13.56 C +ATOM 2976 C ILE B 141 33.397 26.650 -20.466 1.00 14.50 C +ATOM 2977 O ILE B 141 33.021 27.465 -19.605 1.00 13.25 O +ATOM 2978 CB ILE B 141 35.897 26.515 -20.482 1.00 13.62 C +ATOM 2979 CG1 ILE B 141 37.147 26.834 -21.307 1.00 15.52 C +ATOM 2980 CG2 ILE B 141 35.849 25.024 -20.131 1.00 12.36 C +ATOM 2981 CD1 ILE B 141 38.465 26.523 -20.616 1.00 18.19 C +ATOM 2982 N LEU B 142 32.715 25.559 -20.783 1.00 13.59 N +ATOM 2983 CA LEU B 142 31.475 25.203 -20.126 1.00 16.08 C +ATOM 2984 C LEU B 142 31.531 23.725 -19.815 1.00 16.55 C +ATOM 2985 O LEU B 142 31.924 22.929 -20.671 1.00 18.13 O +ATOM 2986 CB LEU B 142 30.311 25.515 -21.072 1.00 18.32 C +ATOM 2987 CG LEU B 142 28.828 25.573 -20.692 1.00 21.10 C +ATOM 2988 CD1 LEU B 142 28.140 24.281 -21.002 1.00 24.35 C +ATOM 2989 CD2 LEU B 142 28.644 25.976 -19.258 1.00 21.26 C +ATOM 2990 N THR B 143 31.236 23.343 -18.573 1.00 13.87 N +ATOM 2991 CA THR B 143 31.252 21.933 -18.241 1.00 11.11 C +ATOM 2992 C THR B 143 29.895 21.525 -17.743 1.00 11.59 C +ATOM 2993 O THR B 143 29.147 22.344 -17.218 1.00 13.78 O +ATOM 2994 CB THR B 143 32.336 21.565 -17.205 1.00 15.54 C +ATOM 2995 OG1 THR B 143 32.479 20.140 -17.168 1.00 16.21 O +ATOM 2996 CG2 THR B 143 31.963 22.067 -15.801 1.00 16.12 C +ATOM 2997 N ILE B 144 29.540 20.283 -17.999 1.00 11.21 N +ATOM 2998 CA ILE B 144 28.275 19.746 -17.536 1.00 14.70 C +ATOM 2999 C ILE B 144 28.551 18.901 -16.259 1.00 15.58 C +ATOM 3000 O ILE B 144 29.117 17.787 -16.346 1.00 14.13 O +ATOM 3001 CB ILE B 144 27.605 18.879 -18.638 1.00 13.61 C +ATOM 3002 CG1 ILE B 144 27.450 19.694 -19.938 1.00 11.09 C +ATOM 3003 CG2 ILE B 144 26.255 18.374 -18.157 1.00 11.80 C +ATOM 3004 CD1 ILE B 144 26.527 20.896 -19.832 1.00 10.32 C +ATOM 3005 N THR B 145 28.263 19.471 -15.076 1.00 16.31 N +ATOM 3006 CA THR B 145 28.461 18.725 -13.814 1.00 17.27 C +ATOM 3007 C THR B 145 27.204 17.923 -13.497 1.00 17.91 C +ATOM 3008 O THR B 145 26.685 17.196 -14.345 1.00 19.52 O +ATOM 3009 CB THR B 145 28.834 19.641 -12.574 1.00 17.80 C +ATOM 3010 OG1 THR B 145 28.022 20.829 -12.541 1.00 19.07 O +ATOM 3011 CG2 THR B 145 30.256 20.047 -12.641 1.00 21.14 C +ATOM 3012 N SER B 146 26.676 18.091 -12.290 1.00 18.01 N +ATOM 3013 CA SER B 146 25.483 17.384 -11.895 1.00 15.39 C +ATOM 3014 C SER B 146 24.973 17.920 -10.565 1.00 18.15 C +ATOM 3015 O SER B 146 25.736 18.527 -9.802 1.00 17.77 O +ATOM 3016 CB SER B 146 25.804 15.917 -11.726 1.00 11.98 C +ATOM 3017 OG SER B 146 24.666 15.257 -11.224 1.00 13.42 O +ATOM 3018 N MET B 147 23.690 17.701 -10.286 1.00 17.51 N +ATOM 3019 CA MET B 147 23.127 18.107 -8.994 1.00 17.92 C +ATOM 3020 C MET B 147 23.753 17.219 -7.911 1.00 15.60 C +ATOM 3021 O MET B 147 23.761 17.580 -6.735 1.00 18.41 O +ATOM 3022 CB MET B 147 21.600 17.990 -8.979 1.00 16.70 C +ATOM 3023 CG MET B 147 20.915 19.157 -9.653 1.00 18.64 C +ATOM 3024 SD MET B 147 19.162 19.079 -9.422 1.00 23.49 S +ATOM 3025 CE MET B 147 19.042 19.685 -7.744 1.00 21.26 C +ATOM 3026 N ALA B 148 24.326 16.086 -8.320 1.00 15.20 N +ATOM 3027 CA ALA B 148 24.979 15.169 -7.385 1.00 16.36 C +ATOM 3028 C ALA B 148 26.125 15.865 -6.624 1.00 17.38 C +ATOM 3029 O ALA B 148 26.508 15.435 -5.527 1.00 16.97 O +ATOM 3030 CB ALA B 148 25.486 13.916 -8.117 1.00 14.37 C +ATOM 3031 N ALA B 149 26.646 16.945 -7.205 1.00 13.88 N +ATOM 3032 CA ALA B 149 27.719 17.729 -6.610 1.00 16.15 C +ATOM 3033 C ALA B 149 27.246 18.410 -5.318 1.00 15.47 C +ATOM 3034 O ALA B 149 28.049 18.911 -4.539 1.00 16.27 O +ATOM 3035 CB ALA B 149 28.210 18.785 -7.602 1.00 13.72 C +ATOM 3036 N GLU B 150 25.940 18.475 -5.132 1.00 16.54 N +ATOM 3037 CA GLU B 150 25.377 19.070 -3.943 1.00 19.38 C +ATOM 3038 C GLU B 150 24.477 18.128 -3.175 1.00 18.93 C +ATOM 3039 O GLU B 150 24.325 18.275 -1.967 1.00 20.84 O +ATOM 3040 CB GLU B 150 24.639 20.342 -4.280 1.00 19.59 C +ATOM 3041 CG GLU B 150 25.607 21.412 -4.659 1.00 31.73 C +ATOM 3042 CD GLU B 150 24.983 22.734 -4.785 1.00 38.65 C +ATOM 3043 OE1 GLU B 150 23.732 22.821 -4.882 1.00 43.26 O +ATOM 3044 OE2 GLU B 150 25.752 23.722 -4.786 1.00 43.39 O +ATOM 3045 N ASN B 151 23.898 17.157 -3.867 1.00 15.70 N +ATOM 3046 CA ASN B 151 23.033 16.173 -3.231 1.00 15.95 C +ATOM 3047 C ASN B 151 23.862 15.250 -2.344 1.00 15.26 C +ATOM 3048 O ASN B 151 25.067 15.086 -2.557 1.00 15.78 O +ATOM 3049 CB ASN B 151 22.309 15.324 -4.291 1.00 17.60 C +ATOM 3050 CG ASN B 151 21.286 16.117 -5.090 1.00 19.12 C +ATOM 3051 OD1 ASN B 151 20.998 17.281 -4.788 1.00 18.95 O +ATOM 3052 ND2 ASN B 151 20.717 15.482 -6.109 1.00 17.15 N +ATOM 3053 N LYS B 152 23.199 14.614 -1.381 1.00 16.30 N +ATOM 3054 CA LYS B 152 23.839 13.672 -0.455 1.00 15.78 C +ATOM 3055 C LYS B 152 22.934 12.488 -0.407 1.00 11.11 C +ATOM 3056 O LYS B 152 21.743 12.637 -0.135 1.00 14.32 O +ATOM 3057 CB LYS B 152 23.891 14.218 0.973 1.00 20.34 C +ATOM 3058 CG LYS B 152 24.842 15.332 1.208 1.00 28.30 C +ATOM 3059 CD LYS B 152 24.097 16.612 1.491 1.00 33.98 C +ATOM 3060 CE LYS B 152 23.255 16.505 2.743 1.00 37.94 C +ATOM 3061 NZ LYS B 152 22.737 17.848 3.159 1.00 43.16 N +ATOM 3062 N ASN B 153 23.485 11.309 -0.622 1.00 11.96 N +ATOM 3063 CA ASN B 153 22.678 10.112 -0.584 1.00 12.10 C +ATOM 3064 C ASN B 153 23.590 8.898 -0.606 1.00 11.42 C +ATOM 3065 O ASN B 153 24.814 9.015 -0.694 1.00 16.39 O +ATOM 3066 CB ASN B 153 21.695 10.102 -1.766 1.00 15.84 C +ATOM 3067 CG ASN B 153 20.382 9.483 -1.414 1.00 17.68 C +ATOM 3068 OD1 ASN B 153 20.326 8.524 -0.656 1.00 22.80 O +ATOM 3069 ND2 ASN B 153 19.303 10.015 -1.966 1.00 20.66 N +ATOM 3070 N ILE B 154 22.999 7.725 -0.485 1.00 12.07 N +ATOM 3071 CA ILE B 154 23.755 6.493 -0.483 1.00 14.00 C +ATOM 3072 C ILE B 154 24.082 6.039 -1.917 1.00 14.37 C +ATOM 3073 O ILE B 154 23.401 6.430 -2.869 1.00 13.89 O +ATOM 3074 CB ILE B 154 22.974 5.398 0.273 1.00 15.75 C +ATOM 3075 CG1 ILE B 154 23.920 4.239 0.628 1.00 21.76 C +ATOM 3076 CG2 ILE B 154 21.780 4.927 -0.565 1.00 15.87 C +ATOM 3077 CD1 ILE B 154 23.430 3.360 1.788 1.00 23.40 C +ATOM 3078 N ASN B 155 25.136 5.239 -2.049 1.00 15.72 N +ATOM 3079 CA ASN B 155 25.594 4.696 -3.337 1.00 19.34 C +ATOM 3080 C ASN B 155 26.007 5.772 -4.362 1.00 18.57 C +ATOM 3081 O ASN B 155 25.892 5.560 -5.568 1.00 18.41 O +ATOM 3082 CB ASN B 155 24.518 3.789 -3.945 1.00 18.43 C +ATOM 3083 CG ASN B 155 24.195 2.576 -3.068 1.00 22.35 C +ATOM 3084 OD1 ASN B 155 25.080 1.949 -2.489 1.00 24.92 O +ATOM 3085 ND2 ASN B 155 22.918 2.244 -2.980 1.00 22.10 N +ATOM 3086 N MET B 156 26.539 6.892 -3.878 1.00 16.31 N +ATOM 3087 CA MET B 156 26.937 7.999 -4.732 1.00 15.12 C +ATOM 3088 C MET B 156 28.308 8.554 -4.419 1.00 14.94 C +ATOM 3089 O MET B 156 28.647 9.618 -4.915 1.00 16.91 O +ATOM 3090 CB MET B 156 25.927 9.140 -4.627 1.00 14.78 C +ATOM 3091 CG MET B 156 24.559 8.813 -5.173 1.00 20.80 C +ATOM 3092 SD MET B 156 24.555 8.629 -6.993 1.00 27.27 S +ATOM 3093 CE MET B 156 24.525 10.278 -7.436 1.00 25.85 C +ATOM 3094 N THR B 157 29.127 7.841 -3.652 1.00 14.48 N +ATOM 3095 CA THR B 157 30.440 8.372 -3.301 1.00 16.59 C +ATOM 3096 C THR B 157 31.332 8.839 -4.468 1.00 17.21 C +ATOM 3097 O THR B 157 31.789 9.982 -4.460 1.00 17.19 O +ATOM 3098 CB THR B 157 31.238 7.418 -2.348 1.00 17.93 C +ATOM 3099 OG1 THR B 157 31.406 6.133 -2.955 1.00 15.06 O +ATOM 3100 CG2 THR B 157 30.481 7.243 -1.019 1.00 17.41 C +ATOM 3101 N SER B 158 31.563 7.969 -5.458 1.00 16.63 N +ATOM 3102 CA SER B 158 32.411 8.285 -6.622 1.00 14.82 C +ATOM 3103 C SER B 158 31.821 9.352 -7.545 1.00 12.37 C +ATOM 3104 O SER B 158 32.462 10.353 -7.861 1.00 13.30 O +ATOM 3105 CB SER B 158 32.738 7.004 -7.403 1.00 11.10 C +ATOM 3106 OG SER B 158 31.592 6.176 -7.538 1.00 15.00 O +ATOM 3107 N TYR B 159 30.572 9.160 -7.924 1.00 14.82 N +ATOM 3108 CA TYR B 159 29.895 10.084 -8.806 1.00 14.21 C +ATOM 3109 C TYR B 159 29.753 11.478 -8.206 1.00 14.82 C +ATOM 3110 O TYR B 159 30.193 12.476 -8.779 1.00 12.48 O +ATOM 3111 CB TYR B 159 28.529 9.514 -9.208 1.00 13.06 C +ATOM 3112 CG TYR B 159 27.854 10.304 -10.311 1.00 16.19 C +ATOM 3113 CD1 TYR B 159 28.436 10.411 -11.583 1.00 18.45 C +ATOM 3114 CD2 TYR B 159 26.678 11.003 -10.073 1.00 17.79 C +ATOM 3115 CE1 TYR B 159 27.865 11.217 -12.586 1.00 17.70 C +ATOM 3116 CE2 TYR B 159 26.097 11.806 -11.067 1.00 19.75 C +ATOM 3117 CZ TYR B 159 26.697 11.912 -12.322 1.00 20.29 C +ATOM 3118 OH TYR B 159 26.151 12.752 -13.275 1.00 17.66 O +ATOM 3119 N ALA B 160 29.163 11.552 -7.024 1.00 14.47 N +ATOM 3120 CA ALA B 160 28.969 12.837 -6.389 1.00 13.87 C +ATOM 3121 C ALA B 160 30.262 13.580 -6.055 1.00 11.91 C +ATOM 3122 O ALA B 160 30.342 14.797 -6.260 1.00 13.25 O +ATOM 3123 CB ALA B 160 28.089 12.690 -5.132 1.00 12.75 C +ATOM 3124 N SER B 161 31.269 12.892 -5.521 1.00 11.96 N +ATOM 3125 CA SER B 161 32.477 13.614 -5.180 1.00 11.41 C +ATOM 3126 C SER B 161 33.245 14.081 -6.408 1.00 13.26 C +ATOM 3127 O SER B 161 33.775 15.195 -6.399 1.00 8.88 O +ATOM 3128 CB SER B 161 33.363 12.857 -4.194 1.00 9.30 C +ATOM 3129 OG SER B 161 33.838 11.646 -4.700 1.00 10.60 O +ATOM 3130 N SER B 162 33.285 13.256 -7.464 1.00 13.65 N +ATOM 3131 CA SER B 162 33.974 13.662 -8.706 1.00 12.83 C +ATOM 3132 C SER B 162 33.275 14.872 -9.348 1.00 10.82 C +ATOM 3133 O SER B 162 33.943 15.782 -9.821 1.00 11.32 O +ATOM 3134 CB SER B 162 34.114 12.501 -9.706 1.00 9.40 C +ATOM 3135 OG SER B 162 32.863 11.995 -10.128 1.00 13.94 O +ATOM 3136 N LYS B 163 31.945 14.917 -9.318 1.00 9.99 N +ATOM 3137 CA LYS B 163 31.229 16.059 -9.876 1.00 11.84 C +ATOM 3138 C LYS B 163 31.449 17.293 -8.988 1.00 14.44 C +ATOM 3139 O LYS B 163 31.433 18.428 -9.475 1.00 12.00 O +ATOM 3140 CB LYS B 163 29.736 15.756 -10.013 1.00 14.04 C +ATOM 3141 CG LYS B 163 29.378 14.763 -11.117 1.00 15.57 C +ATOM 3142 CD LYS B 163 29.658 15.339 -12.525 1.00 15.56 C +ATOM 3143 CE LYS B 163 29.056 14.433 -13.609 1.00 17.09 C +ATOM 3144 NZ LYS B 163 29.246 14.947 -15.015 1.00 16.85 N +ATOM 3145 N ALA B 164 31.596 17.089 -7.675 1.00 13.66 N +ATOM 3146 CA ALA B 164 31.843 18.204 -6.760 1.00 11.29 C +ATOM 3147 C ALA B 164 33.234 18.780 -7.040 1.00 7.50 C +ATOM 3148 O ALA B 164 33.458 19.980 -6.915 1.00 12.56 O +ATOM 3149 CB ALA B 164 31.752 17.729 -5.321 1.00 11.65 C +ATOM 3150 N ALA B 165 34.177 17.918 -7.397 1.00 8.73 N +ATOM 3151 CA ALA B 165 35.532 18.359 -7.729 1.00 9.08 C +ATOM 3152 C ALA B 165 35.476 19.247 -8.983 1.00 11.45 C +ATOM 3153 O ALA B 165 36.034 20.362 -8.992 1.00 11.28 O +ATOM 3154 CB ALA B 165 36.420 17.165 -7.971 1.00 6.68 C +ATOM 3155 N ALA B 166 34.756 18.774 -10.006 1.00 12.32 N +ATOM 3156 CA ALA B 166 34.598 19.501 -11.264 1.00 12.00 C +ATOM 3157 C ALA B 166 33.925 20.859 -11.048 1.00 12.03 C +ATOM 3158 O ALA B 166 34.383 21.870 -11.588 1.00 14.39 O +ATOM 3159 CB ALA B 166 33.821 18.657 -12.255 1.00 9.46 C +ATOM 3160 N SER B 167 32.867 20.907 -10.230 1.00 12.13 N +ATOM 3161 CA SER B 167 32.200 22.182 -9.951 1.00 10.32 C +ATOM 3162 C SER B 167 33.135 23.173 -9.250 1.00 11.40 C +ATOM 3163 O SER B 167 33.127 24.372 -9.561 1.00 11.22 O +ATOM 3164 CB SER B 167 30.954 21.982 -9.092 1.00 11.86 C +ATOM 3165 OG SER B 167 29.980 21.197 -9.740 1.00 14.78 O +ATOM 3166 N HIS B 168 33.945 22.702 -8.300 1.00 13.17 N +ATOM 3167 CA HIS B 168 34.849 23.629 -7.621 1.00 14.17 C +ATOM 3168 C HIS B 168 36.009 24.002 -8.544 1.00 13.42 C +ATOM 3169 O HIS B 168 36.567 25.098 -8.440 1.00 13.98 O +ATOM 3170 CB HIS B 168 35.331 23.096 -6.253 1.00 13.98 C +ATOM 3171 CG HIS B 168 35.779 24.181 -5.318 1.00 11.12 C +ATOM 3172 ND1 HIS B 168 35.021 25.310 -5.068 1.00 13.01 N +ATOM 3173 CD2 HIS B 168 36.949 24.361 -4.653 1.00 10.23 C +ATOM 3174 CE1 HIS B 168 35.711 26.144 -4.306 1.00 8.43 C +ATOM 3175 NE2 HIS B 168 36.883 25.592 -4.043 1.00 9.21 N +ATOM 3176 N LEU B 169 36.375 23.092 -9.446 1.00 16.21 N +ATOM 3177 CA LEU B 169 37.427 23.365 -10.430 1.00 14.75 C +ATOM 3178 C LEU B 169 36.979 24.595 -11.229 1.00 13.22 C +ATOM 3179 O LEU B 169 37.750 25.519 -11.438 1.00 16.54 O +ATOM 3180 CB LEU B 169 37.582 22.193 -11.389 1.00 16.14 C +ATOM 3181 CG LEU B 169 38.967 21.600 -11.613 1.00 21.57 C +ATOM 3182 CD1 LEU B 169 38.904 20.801 -12.888 1.00 21.92 C +ATOM 3183 CD2 LEU B 169 40.044 22.658 -11.712 1.00 18.59 C +ATOM 3184 N VAL B 170 35.717 24.605 -11.640 1.00 13.17 N +ATOM 3185 CA VAL B 170 35.155 25.722 -12.387 1.00 13.10 C +ATOM 3186 C VAL B 170 35.336 27.059 -11.648 1.00 16.98 C +ATOM 3187 O VAL B 170 35.755 28.057 -12.250 1.00 14.43 O +ATOM 3188 CB VAL B 170 33.641 25.499 -12.649 1.00 13.13 C +ATOM 3189 CG1 VAL B 170 32.979 26.786 -13.132 1.00 11.62 C +ATOM 3190 CG2 VAL B 170 33.438 24.360 -13.648 1.00 13.25 C +ATOM 3191 N ARG B 171 35.038 27.075 -10.341 1.00 15.43 N +ATOM 3192 CA ARG B 171 35.148 28.311 -9.557 1.00 14.58 C +ATOM 3193 C ARG B 171 36.581 28.823 -9.467 1.00 13.31 C +ATOM 3194 O ARG B 171 36.824 30.036 -9.488 1.00 14.30 O +ATOM 3195 CB ARG B 171 34.565 28.113 -8.155 1.00 12.01 C +ATOM 3196 CG ARG B 171 33.097 27.709 -8.141 1.00 9.56 C +ATOM 3197 CD ARG B 171 32.562 27.525 -6.700 1.00 12.11 C +ATOM 3198 NE ARG B 171 31.253 26.872 -6.693 1.00 14.06 N +ATOM 3199 CZ ARG B 171 31.053 25.602 -6.360 1.00 13.80 C +ATOM 3200 NH1 ARG B 171 32.062 24.856 -5.922 1.00 15.50 N +ATOM 3201 NH2 ARG B 171 29.830 25.092 -6.404 1.00 18.16 N +ATOM 3202 N ASN B 172 37.533 27.903 -9.360 1.00 14.24 N +ATOM 3203 CA ASN B 172 38.939 28.292 -9.267 1.00 16.29 C +ATOM 3204 C ASN B 172 39.591 28.617 -10.628 1.00 16.75 C +ATOM 3205 O ASN B 172 40.345 29.596 -10.725 1.00 13.42 O +ATOM 3206 CB ASN B 172 39.739 27.245 -8.489 1.00 16.65 C +ATOM 3207 CG ASN B 172 39.461 27.320 -6.950 1.00 17.90 C +ATOM 3208 OD1 ASN B 172 40.123 28.065 -6.229 1.00 17.51 O +ATOM 3209 ND2 ASN B 172 38.464 26.585 -6.484 1.00 14.50 N +ATOM 3210 N MET B 173 39.304 27.801 -11.655 1.00 17.20 N +ATOM 3211 CA MET B 173 39.821 28.010 -13.029 1.00 17.07 C +ATOM 3212 C MET B 173 39.441 29.388 -13.548 1.00 15.72 C +ATOM 3213 O MET B 173 40.212 30.012 -14.271 1.00 16.81 O +ATOM 3214 CB MET B 173 39.267 26.966 -13.999 1.00 18.05 C +ATOM 3215 CG MET B 173 40.122 25.729 -14.145 1.00 24.86 C +ATOM 3216 SD MET B 173 39.337 24.481 -15.205 1.00 32.38 S +ATOM 3217 CE MET B 173 39.194 25.402 -16.649 1.00 24.87 C +ATOM 3218 N ALA B 174 38.260 29.868 -13.163 1.00 14.60 N +ATOM 3219 CA ALA B 174 37.793 31.177 -13.569 1.00 13.35 C +ATOM 3220 C ALA B 174 38.815 32.235 -13.205 1.00 17.31 C +ATOM 3221 O ALA B 174 38.940 33.254 -13.899 1.00 17.26 O +ATOM 3222 CB ALA B 174 36.459 31.492 -12.929 1.00 12.48 C +ATOM 3223 N PHE B 175 39.548 32.005 -12.117 1.00 16.39 N +ATOM 3224 CA PHE B 175 40.567 32.954 -11.694 1.00 17.44 C +ATOM 3225 C PHE B 175 41.828 32.889 -12.551 1.00 17.46 C +ATOM 3226 O PHE B 175 42.317 33.927 -13.023 1.00 21.54 O +ATOM 3227 CB PHE B 175 40.931 32.754 -10.218 1.00 18.24 C +ATOM 3228 CG PHE B 175 40.016 33.463 -9.278 1.00 17.96 C +ATOM 3229 CD1 PHE B 175 38.788 32.906 -8.939 1.00 17.07 C +ATOM 3230 CD2 PHE B 175 40.342 34.729 -8.800 1.00 16.77 C +ATOM 3231 CE1 PHE B 175 37.888 33.605 -8.147 1.00 18.53 C +ATOM 3232 CE2 PHE B 175 39.447 35.448 -8.000 1.00 18.43 C +ATOM 3233 CZ PHE B 175 38.215 34.888 -7.673 1.00 18.77 C +ATOM 3234 N ASP B 176 42.348 31.685 -12.771 1.00 15.02 N +ATOM 3235 CA ASP B 176 43.568 31.528 -13.556 1.00 17.50 C +ATOM 3236 C ASP B 176 43.398 32.022 -14.983 1.00 19.08 C +ATOM 3237 O ASP B 176 44.292 32.624 -15.558 1.00 19.82 O +ATOM 3238 CB ASP B 176 43.984 30.060 -13.629 1.00 19.64 C +ATOM 3239 CG ASP B 176 44.173 29.451 -12.307 1.00 25.07 C +ATOM 3240 OD1 ASP B 176 43.186 28.967 -11.747 1.00 32.40 O +ATOM 3241 OD2 ASP B 176 45.305 29.415 -11.811 1.00 26.26 O +ATOM 3242 N LEU B 177 42.245 31.722 -15.556 1.00 20.51 N +ATOM 3243 CA LEU B 177 41.945 32.073 -16.939 1.00 20.68 C +ATOM 3244 C LEU B 177 41.269 33.420 -17.159 1.00 20.89 C +ATOM 3245 O LEU B 177 41.168 33.870 -18.298 1.00 21.25 O +ATOM 3246 CB LEU B 177 41.114 30.945 -17.559 1.00 18.52 C +ATOM 3247 CG LEU B 177 41.803 29.660 -18.024 1.00 19.17 C +ATOM 3248 CD1 LEU B 177 43.157 29.468 -17.441 1.00 21.18 C +ATOM 3249 CD2 LEU B 177 40.918 28.496 -17.750 1.00 20.20 C +ATOM 3250 N GLY B 178 40.844 34.091 -16.091 1.00 20.16 N +ATOM 3251 CA GLY B 178 40.191 35.381 -16.258 1.00 21.03 C +ATOM 3252 C GLY B 178 41.121 36.389 -16.908 1.00 24.60 C +ATOM 3253 O GLY B 178 40.697 37.280 -17.654 1.00 23.31 O +ATOM 3254 N GLU B 179 42.405 36.251 -16.611 1.00 28.97 N +ATOM 3255 CA GLU B 179 43.430 37.130 -17.157 1.00 34.09 C +ATOM 3256 C GLU B 179 43.585 36.930 -18.669 1.00 33.18 C +ATOM 3257 O GLU B 179 43.991 37.846 -19.368 1.00 34.50 O +ATOM 3258 CB GLU B 179 44.753 36.882 -16.443 1.00 40.44 C +ATOM 3259 CG GLU B 179 45.094 35.402 -16.330 1.00 53.01 C +ATOM 3260 CD GLU B 179 46.310 35.112 -15.406 1.00 61.38 C +ATOM 3261 OE1 GLU B 179 46.736 36.031 -14.659 1.00 65.19 O +ATOM 3262 OE2 GLU B 179 46.819 33.961 -15.438 1.00 65.79 O +ATOM 3263 N LYS B 180 43.241 35.743 -19.164 1.00 31.36 N +ATOM 3264 CA LYS B 180 43.312 35.445 -20.598 1.00 30.03 C +ATOM 3265 C LYS B 180 41.966 35.802 -21.243 1.00 28.91 C +ATOM 3266 O LYS B 180 41.746 35.555 -22.428 1.00 29.99 O +ATOM 3267 CB LYS B 180 43.552 33.952 -20.836 1.00 29.42 C +ATOM 3268 CG LYS B 180 44.518 33.278 -19.908 1.00 30.72 C +ATOM 3269 CD LYS B 180 45.939 33.727 -20.121 1.00 35.21 C +ATOM 3270 CE LYS B 180 46.906 32.678 -19.554 1.00 36.38 C +ATOM 3271 NZ LYS B 180 46.489 31.301 -19.980 1.00 37.86 N +ATOM 3272 N ASN B 181 41.059 36.353 -20.447 1.00 27.54 N +ATOM 3273 CA ASN B 181 39.718 36.724 -20.889 1.00 26.03 C +ATOM 3274 C ASN B 181 38.872 35.532 -21.297 1.00 22.48 C +ATOM 3275 O ASN B 181 38.080 35.597 -22.239 1.00 19.27 O +ATOM 3276 CB ASN B 181 39.750 37.752 -22.010 1.00 34.27 C +ATOM 3277 CG ASN B 181 38.425 38.449 -22.171 1.00 41.89 C +ATOM 3278 OD1 ASN B 181 37.612 38.067 -23.014 1.00 47.99 O +ATOM 3279 ND2 ASN B 181 38.173 39.459 -21.331 1.00 45.56 N +ATOM 3280 N ILE B 182 39.075 34.427 -20.591 1.00 18.99 N +ATOM 3281 CA ILE B 182 38.320 33.203 -20.817 1.00 17.17 C +ATOM 3282 C ILE B 182 37.316 33.089 -19.660 1.00 19.19 C +ATOM 3283 O ILE B 182 37.677 33.330 -18.512 1.00 19.49 O +ATOM 3284 CB ILE B 182 39.266 31.982 -20.821 1.00 16.16 C +ATOM 3285 CG1 ILE B 182 40.278 32.115 -21.969 1.00 14.20 C +ATOM 3286 CG2 ILE B 182 38.480 30.683 -20.935 1.00 12.79 C +ATOM 3287 CD1 ILE B 182 41.345 31.063 -21.960 1.00 12.00 C +ATOM 3288 N ARG B 183 36.048 32.833 -19.964 1.00 19.57 N +ATOM 3289 CA ARG B 183 35.041 32.670 -18.922 1.00 18.93 C +ATOM 3290 C ARG B 183 34.879 31.164 -18.718 1.00 19.93 C +ATOM 3291 O ARG B 183 35.062 30.395 -19.667 1.00 21.06 O +ATOM 3292 CB ARG B 183 33.724 33.319 -19.334 1.00 15.92 C +ATOM 3293 CG ARG B 183 33.822 34.829 -19.441 1.00 17.63 C +ATOM 3294 CD ARG B 183 32.474 35.479 -19.630 1.00 17.71 C +ATOM 3295 NE ARG B 183 31.852 35.089 -20.885 1.00 20.30 N +ATOM 3296 CZ ARG B 183 30.864 34.204 -21.004 1.00 22.90 C +ATOM 3297 NH1 ARG B 183 30.351 33.595 -19.935 1.00 18.30 N +ATOM 3298 NH2 ARG B 183 30.380 33.932 -22.207 1.00 20.17 N +ATOM 3299 N VAL B 184 34.634 30.727 -17.480 1.00 19.03 N +ATOM 3300 CA VAL B 184 34.477 29.295 -17.201 1.00 17.48 C +ATOM 3301 C VAL B 184 33.212 29.111 -16.378 1.00 17.62 C +ATOM 3302 O VAL B 184 33.061 29.763 -15.357 1.00 22.28 O +ATOM 3303 CB VAL B 184 35.658 28.728 -16.381 1.00 15.17 C +ATOM 3304 CG1 VAL B 184 35.528 27.218 -16.265 1.00 14.66 C +ATOM 3305 CG2 VAL B 184 36.999 29.109 -16.992 1.00 14.15 C +ATOM 3306 N ASN B 185 32.294 28.262 -16.816 1.00 16.73 N +ATOM 3307 CA ASN B 185 31.052 28.036 -16.068 1.00 13.98 C +ATOM 3308 C ASN B 185 30.661 26.575 -16.164 1.00 13.49 C +ATOM 3309 O ASN B 185 31.304 25.789 -16.871 1.00 12.95 O +ATOM 3310 CB ASN B 185 29.891 28.896 -16.598 1.00 13.29 C +ATOM 3311 CG ASN B 185 30.162 30.353 -16.520 1.00 16.47 C +ATOM 3312 OD1 ASN B 185 30.424 31.004 -17.528 1.00 17.06 O +ATOM 3313 ND2 ASN B 185 30.084 30.905 -15.323 1.00 14.72 N +ATOM 3314 N GLY B 186 29.604 26.206 -15.448 1.00 12.18 N +ATOM 3315 CA GLY B 186 29.127 24.842 -15.477 1.00 10.88 C +ATOM 3316 C GLY B 186 27.620 24.833 -15.364 1.00 8.43 C +ATOM 3317 O GLY B 186 27.004 25.861 -15.067 1.00 13.03 O +ATOM 3318 N ILE B 187 27.019 23.713 -15.730 1.00 11.86 N +ATOM 3319 CA ILE B 187 25.588 23.536 -15.610 1.00 13.08 C +ATOM 3320 C ILE B 187 25.438 22.225 -14.874 1.00 12.70 C +ATOM 3321 O ILE B 187 26.148 21.243 -15.160 1.00 11.99 O +ATOM 3322 CB ILE B 187 24.841 23.437 -16.969 1.00 13.19 C +ATOM 3323 CG1 ILE B 187 24.844 24.798 -17.681 1.00 12.39 C +ATOM 3324 CG2 ILE B 187 23.407 22.957 -16.744 1.00 8.98 C +ATOM 3325 CD1 ILE B 187 24.260 24.753 -19.114 1.00 16.54 C +ATOM 3326 N ALA B 188 24.581 22.262 -13.856 1.00 15.07 N +ATOM 3327 CA ALA B 188 24.280 21.112 -13.027 1.00 13.87 C +ATOM 3328 C ALA B 188 22.822 20.727 -13.297 1.00 13.45 C +ATOM 3329 O ALA B 188 21.886 21.376 -12.827 1.00 14.48 O +ATOM 3330 CB ALA B 188 24.498 21.460 -11.547 1.00 13.20 C +ATOM 3331 N PRO B 189 22.608 19.711 -14.145 1.00 14.64 N +ATOM 3332 CA PRO B 189 21.234 19.301 -14.439 1.00 15.74 C +ATOM 3333 C PRO B 189 20.686 18.321 -13.409 1.00 16.75 C +ATOM 3334 O PRO B 189 21.447 17.569 -12.773 1.00 16.18 O +ATOM 3335 CB PRO B 189 21.361 18.570 -15.786 1.00 13.70 C +ATOM 3336 CG PRO B 189 22.764 18.803 -16.251 1.00 13.72 C +ATOM 3337 CD PRO B 189 23.566 18.985 -14.992 1.00 14.68 C +ATOM 3338 N GLY B 190 19.367 18.357 -13.254 1.00 18.07 N +ATOM 3339 CA GLY B 190 18.676 17.412 -12.405 1.00 19.47 C +ATOM 3340 C GLY B 190 18.452 16.219 -13.330 1.00 20.43 C +ATOM 3341 O GLY B 190 19.312 15.948 -14.180 1.00 21.63 O +ATOM 3342 N ALA B 191 17.323 15.518 -13.210 1.00 18.79 N +ATOM 3343 CA ALA B 191 17.054 14.376 -14.088 1.00 18.78 C +ATOM 3344 C ALA B 191 16.636 14.823 -15.505 1.00 18.43 C +ATOM 3345 O ALA B 191 15.608 15.479 -15.697 1.00 17.89 O +ATOM 3346 CB ALA B 191 15.992 13.463 -13.479 1.00 19.85 C +ATOM 3347 N ILE B 192 17.455 14.470 -16.490 1.00 20.41 N +ATOM 3348 CA ILE B 192 17.204 14.814 -17.895 1.00 19.78 C +ATOM 3349 C ILE B 192 16.934 13.517 -18.663 1.00 20.73 C +ATOM 3350 O ILE B 192 17.705 12.554 -18.562 1.00 18.94 O +ATOM 3351 CB ILE B 192 18.429 15.536 -18.539 1.00 17.18 C +ATOM 3352 CG1 ILE B 192 18.883 16.720 -17.676 1.00 15.40 C +ATOM 3353 CG2 ILE B 192 18.093 15.991 -19.949 1.00 15.50 C +ATOM 3354 CD1 ILE B 192 17.774 17.723 -17.371 1.00 10.19 C +ATOM 3355 N LEU B 193 15.842 13.494 -19.418 1.00 21.03 N +ATOM 3356 CA LEU B 193 15.464 12.324 -20.203 1.00 26.13 C +ATOM 3357 C LEU B 193 16.460 11.914 -21.301 1.00 27.95 C +ATOM 3358 O LEU B 193 16.398 12.420 -22.419 1.00 28.85 O +ATOM 3359 CB LEU B 193 14.098 12.555 -20.842 1.00 27.31 C +ATOM 3360 CG LEU B 193 13.005 11.690 -20.244 1.00 30.29 C +ATOM 3361 CD1 LEU B 193 13.357 10.220 -20.397 1.00 32.23 C +ATOM 3362 CD2 LEU B 193 12.894 12.042 -18.786 1.00 34.90 C +ATOM 3363 N THR B 194 17.388 11.023 -20.976 1.00 27.62 N +ATOM 3364 CA THR B 194 18.357 10.539 -21.951 1.00 26.66 C +ATOM 3365 C THR B 194 18.514 9.066 -21.636 1.00 29.45 C +ATOM 3366 O THR B 194 17.988 8.586 -20.628 1.00 28.83 O +ATOM 3367 CB THR B 194 19.749 11.212 -21.828 1.00 25.68 C +ATOM 3368 OG1 THR B 194 20.399 10.768 -20.627 1.00 25.89 O +ATOM 3369 CG2 THR B 194 19.640 12.731 -21.839 1.00 21.78 C +ATOM 3370 N ASP B 195 19.244 8.345 -22.474 1.00 31.72 N +ATOM 3371 CA ASP B 195 19.452 6.921 -22.244 1.00 33.79 C +ATOM 3372 C ASP B 195 20.246 6.655 -20.967 1.00 31.06 C +ATOM 3373 O ASP B 195 20.088 5.604 -20.352 1.00 30.64 O +ATOM 3374 CB ASP B 195 20.132 6.279 -23.452 1.00 40.09 C +ATOM 3375 CG ASP B 195 19.236 6.331 -24.744 1.00 46.16 C +ATOM 3376 OD1 ASP B 195 17.986 6.221 -24.629 1.00 46.80 O +ATOM 3377 OD2 ASP B 195 19.808 6.491 -25.848 1.00 50.47 O +ATOM 3378 N ALA B 196 21.084 7.615 -20.569 1.00 29.58 N +ATOM 3379 CA ALA B 196 21.872 7.486 -19.343 1.00 27.21 C +ATOM 3380 C ALA B 196 20.894 7.371 -18.174 1.00 26.62 C +ATOM 3381 O ALA B 196 21.015 6.475 -17.347 1.00 23.90 O +ATOM 3382 CB ALA B 196 22.779 8.688 -19.156 1.00 25.17 C +ATOM 3383 N LEU B 197 19.893 8.250 -18.149 1.00 26.85 N +ATOM 3384 CA LEU B 197 18.885 8.233 -17.101 1.00 27.52 C +ATOM 3385 C LEU B 197 18.024 6.993 -17.253 1.00 29.99 C +ATOM 3386 O LEU B 197 17.702 6.334 -16.270 1.00 29.02 O +ATOM 3387 CB LEU B 197 17.989 9.473 -17.173 1.00 25.00 C +ATOM 3388 CG LEU B 197 16.936 9.556 -16.062 1.00 23.28 C +ATOM 3389 CD1 LEU B 197 17.645 9.845 -14.751 1.00 20.71 C +ATOM 3390 CD2 LEU B 197 15.927 10.639 -16.360 1.00 21.57 C +ATOM 3391 N LYS B 198 17.666 6.662 -18.489 1.00 33.53 N +ATOM 3392 CA LYS B 198 16.828 5.496 -18.743 1.00 37.44 C +ATOM 3393 C LYS B 198 17.414 4.187 -18.235 1.00 38.26 C +ATOM 3394 O LYS B 198 16.673 3.274 -17.875 1.00 40.91 O +ATOM 3395 CB LYS B 198 16.482 5.388 -20.226 1.00 39.64 C +ATOM 3396 CG LYS B 198 15.591 6.517 -20.690 1.00 44.88 C +ATOM 3397 CD LYS B 198 14.901 6.190 -21.997 1.00 51.10 C +ATOM 3398 CE LYS B 198 14.026 7.349 -22.441 1.00 55.17 C +ATOM 3399 NZ LYS B 198 13.045 6.969 -23.497 1.00 59.42 N +ATOM 3400 N SER B 199 18.736 4.118 -18.152 1.00 37.96 N +ATOM 3401 CA SER B 199 19.414 2.913 -17.684 1.00 39.87 C +ATOM 3402 C SER B 199 19.341 2.721 -16.169 1.00 40.66 C +ATOM 3403 O SER B 199 19.624 1.631 -15.659 1.00 41.03 O +ATOM 3404 CB SER B 199 20.889 2.960 -18.090 1.00 39.51 C +ATOM 3405 OG SER B 199 21.584 3.978 -17.385 1.00 38.89 O +ATOM 3406 N VAL B 200 18.935 3.765 -15.456 1.00 39.77 N +ATOM 3407 CA VAL B 200 18.905 3.710 -14.004 1.00 38.70 C +ATOM 3408 C VAL B 200 17.537 4.034 -13.371 1.00 38.94 C +ATOM 3409 O VAL B 200 17.308 3.767 -12.191 1.00 39.42 O +ATOM 3410 CB VAL B 200 20.050 4.638 -13.467 1.00 36.47 C +ATOM 3411 CG1 VAL B 200 19.542 6.030 -13.120 1.00 31.94 C +ATOM 3412 CG2 VAL B 200 20.797 3.980 -12.350 1.00 36.26 C +ATOM 3413 N ILE B 201 16.607 4.532 -14.177 1.00 39.11 N +ATOM 3414 CA ILE B 201 15.287 4.910 -13.686 1.00 40.45 C +ATOM 3415 C ILE B 201 14.248 3.790 -13.792 1.00 41.49 C +ATOM 3416 O ILE B 201 14.438 2.819 -14.523 1.00 42.63 O +ATOM 3417 CB ILE B 201 14.772 6.181 -14.430 1.00 40.40 C +ATOM 3418 CG1 ILE B 201 13.909 7.033 -13.508 1.00 41.88 C +ATOM 3419 CG2 ILE B 201 13.963 5.809 -15.663 1.00 39.06 C +ATOM 3420 CD1 ILE B 201 13.361 8.272 -14.176 1.00 42.76 C +ATOM 3421 N THR B 202 13.187 3.907 -12.999 1.00 41.55 N +ATOM 3422 CA THR B 202 12.075 2.960 -12.999 1.00 41.83 C +ATOM 3423 C THR B 202 10.833 3.824 -12.815 1.00 41.86 C +ATOM 3424 O THR B 202 10.927 4.999 -12.455 1.00 40.63 O +ATOM 3425 CB THR B 202 12.139 1.912 -11.844 1.00 41.89 C +ATOM 3426 OG1 THR B 202 11.942 2.560 -10.581 1.00 43.43 O +ATOM 3427 CG2 THR B 202 13.466 1.163 -11.848 1.00 42.87 C +ATOM 3428 N PRO B 203 9.652 3.265 -13.085 1.00 43.33 N +ATOM 3429 CA PRO B 203 8.421 4.044 -12.931 1.00 43.81 C +ATOM 3430 C PRO B 203 8.229 4.582 -11.525 1.00 43.08 C +ATOM 3431 O PRO B 203 7.878 5.739 -11.369 1.00 42.39 O +ATOM 3432 CB PRO B 203 7.332 3.054 -13.338 1.00 45.38 C +ATOM 3433 CG PRO B 203 7.965 1.710 -13.092 1.00 46.59 C +ATOM 3434 CD PRO B 203 9.364 1.909 -13.574 1.00 44.13 C +ATOM 3435 N GLU B 204 8.495 3.759 -10.511 1.00 44.34 N +ATOM 3436 CA GLU B 204 8.365 4.179 -9.110 1.00 45.72 C +ATOM 3437 C GLU B 204 9.324 5.338 -8.834 1.00 43.04 C +ATOM 3438 O GLU B 204 8.926 6.361 -8.267 1.00 42.87 O +ATOM 3439 CB GLU B 204 8.676 3.032 -8.138 1.00 50.05 C +ATOM 3440 CG GLU B 204 7.811 1.788 -8.286 1.00 58.80 C +ATOM 3441 CD GLU B 204 8.425 0.734 -9.237 1.00 63.87 C +ATOM 3442 OE1 GLU B 204 9.584 0.319 -9.006 1.00 67.55 O +ATOM 3443 OE2 GLU B 204 7.738 0.321 -10.197 1.00 66.28 O +ATOM 3444 N ILE B 205 10.585 5.168 -9.232 1.00 39.61 N +ATOM 3445 CA ILE B 205 11.594 6.205 -9.051 1.00 37.73 C +ATOM 3446 C ILE B 205 11.140 7.447 -9.814 1.00 37.47 C +ATOM 3447 O ILE B 205 11.272 8.572 -9.321 1.00 36.56 O +ATOM 3448 CB ILE B 205 12.984 5.761 -9.571 1.00 36.64 C +ATOM 3449 CG1 ILE B 205 13.517 4.608 -8.731 1.00 36.06 C +ATOM 3450 CG2 ILE B 205 13.982 6.916 -9.528 1.00 35.19 C +ATOM 3451 CD1 ILE B 205 14.873 4.123 -9.180 1.00 36.52 C +ATOM 3452 N GLU B 206 10.546 7.245 -10.989 1.00 36.28 N +ATOM 3453 CA GLU B 206 10.085 8.373 -11.771 1.00 36.10 C +ATOM 3454 C GLU B 206 9.005 9.177 -11.039 1.00 34.07 C +ATOM 3455 O GLU B 206 9.091 10.404 -10.960 1.00 32.19 O +ATOM 3456 CB GLU B 206 9.573 7.937 -13.129 1.00 37.79 C +ATOM 3457 CG GLU B 206 9.444 9.133 -14.050 1.00 45.28 C +ATOM 3458 CD GLU B 206 8.304 9.028 -15.023 1.00 50.92 C +ATOM 3459 OE1 GLU B 206 7.416 8.176 -14.795 1.00 55.80 O +ATOM 3460 OE2 GLU B 206 8.279 9.812 -16.008 1.00 52.18 O +ATOM 3461 N GLN B 207 8.022 8.487 -10.461 1.00 34.55 N +ATOM 3462 CA GLN B 207 6.941 9.158 -9.735 1.00 35.89 C +ATOM 3463 C GLN B 207 7.494 9.957 -8.569 1.00 32.93 C +ATOM 3464 O GLN B 207 7.123 11.109 -8.362 1.00 31.26 O +ATOM 3465 CB GLN B 207 5.906 8.164 -9.197 1.00 41.42 C +ATOM 3466 CG GLN B 207 5.433 7.098 -10.182 1.00 53.89 C +ATOM 3467 CD GLN B 207 5.243 7.627 -11.643 1.00 60.51 C +ATOM 3468 OE1 GLN B 207 4.757 8.748 -11.860 1.00 63.45 O +ATOM 3469 NE2 GLN B 207 5.636 6.806 -12.626 1.00 60.97 N +ATOM 3470 N LYS B 208 8.367 9.328 -7.795 1.00 31.91 N +ATOM 3471 CA LYS B 208 8.978 9.979 -6.652 1.00 31.47 C +ATOM 3472 C LYS B 208 9.698 11.250 -7.100 1.00 28.82 C +ATOM 3473 O LYS B 208 9.564 12.299 -6.471 1.00 26.15 O +ATOM 3474 CB LYS B 208 9.941 9.010 -5.971 1.00 36.38 C +ATOM 3475 CG LYS B 208 11.193 9.652 -5.405 1.00 46.11 C +ATOM 3476 CD LYS B 208 12.290 8.607 -5.204 1.00 52.61 C +ATOM 3477 CE LYS B 208 13.656 9.258 -5.085 1.00 55.39 C +ATOM 3478 NZ LYS B 208 13.735 10.264 -3.984 1.00 57.71 N +ATOM 3479 N MET B 209 10.440 11.148 -8.202 1.00 26.88 N +ATOM 3480 CA MET B 209 11.182 12.276 -8.765 1.00 25.20 C +ATOM 3481 C MET B 209 10.247 13.411 -9.094 1.00 22.69 C +ATOM 3482 O MET B 209 10.521 14.570 -8.760 1.00 23.40 O +ATOM 3483 CB MET B 209 11.924 11.870 -10.039 1.00 25.16 C +ATOM 3484 CG MET B 209 13.203 11.102 -9.781 1.00 27.27 C +ATOM 3485 SD MET B 209 14.163 10.790 -11.292 1.00 25.88 S +ATOM 3486 CE MET B 209 15.709 10.196 -10.610 1.00 22.74 C +ATOM 3487 N LEU B 210 9.138 13.081 -9.739 1.00 20.17 N +ATOM 3488 CA LEU B 210 8.157 14.098 -10.093 1.00 22.33 C +ATOM 3489 C LEU B 210 7.488 14.669 -8.843 1.00 24.49 C +ATOM 3490 O LEU B 210 7.094 15.840 -8.825 1.00 22.10 O +ATOM 3491 CB LEU B 210 7.109 13.528 -11.050 1.00 22.74 C +ATOM 3492 CG LEU B 210 7.587 13.278 -12.484 1.00 20.54 C +ATOM 3493 CD1 LEU B 210 6.478 12.597 -13.263 1.00 21.56 C +ATOM 3494 CD2 LEU B 210 7.998 14.591 -13.132 1.00 20.17 C +ATOM 3495 N GLN B 211 7.366 13.841 -7.805 1.00 25.63 N +ATOM 3496 CA GLN B 211 6.770 14.281 -6.550 1.00 30.56 C +ATOM 3497 C GLN B 211 7.618 15.398 -5.940 1.00 29.94 C +ATOM 3498 O GLN B 211 7.090 16.301 -5.296 1.00 30.98 O +ATOM 3499 CB GLN B 211 6.658 13.113 -5.553 1.00 36.59 C +ATOM 3500 CG GLN B 211 5.622 12.042 -5.917 1.00 45.87 C +ATOM 3501 CD GLN B 211 5.829 10.679 -5.131 1.00 52.23 C +ATOM 3502 OE1 GLN B 211 6.670 10.582 -4.222 1.00 55.65 O +ATOM 3503 NE2 GLN B 211 5.071 9.651 -5.518 1.00 53.04 N +ATOM 3504 N HIS B 212 8.927 15.364 -6.156 1.00 26.78 N +ATOM 3505 CA HIS B 212 9.784 16.394 -5.578 1.00 27.55 C +ATOM 3506 C HIS B 212 10.222 17.480 -6.563 1.00 25.49 C +ATOM 3507 O HIS B 212 11.220 18.169 -6.331 1.00 25.50 O +ATOM 3508 CB HIS B 212 11.003 15.741 -4.926 1.00 33.84 C +ATOM 3509 CG HIS B 212 10.659 14.558 -4.073 1.00 42.00 C +ATOM 3510 ND1 HIS B 212 9.817 14.647 -2.983 1.00 45.54 N +ATOM 3511 CD2 HIS B 212 10.961 13.245 -4.209 1.00 44.26 C +ATOM 3512 CE1 HIS B 212 9.606 13.437 -2.495 1.00 46.46 C +ATOM 3513 NE2 HIS B 212 10.289 12.567 -3.220 1.00 46.47 N +ATOM 3514 N THR B 213 9.472 17.655 -7.646 1.00 21.39 N +ATOM 3515 CA THR B 213 9.815 18.664 -8.647 1.00 17.68 C +ATOM 3516 C THR B 213 8.655 19.643 -8.823 1.00 15.86 C +ATOM 3517 O THR B 213 7.602 19.260 -9.315 1.00 17.43 O +ATOM 3518 CB THR B 213 10.162 17.991 -10.016 1.00 15.25 C +ATOM 3519 OG1 THR B 213 11.147 16.974 -9.809 1.00 13.83 O +ATOM 3520 CG2 THR B 213 10.725 19.014 -11.000 1.00 14.24 C +ATOM 3521 N PRO B 214 8.818 20.901 -8.367 1.00 13.24 N +ATOM 3522 CA PRO B 214 7.797 21.952 -8.465 1.00 15.07 C +ATOM 3523 C PRO B 214 7.206 22.116 -9.883 1.00 16.39 C +ATOM 3524 O PRO B 214 5.981 22.175 -10.043 1.00 16.94 O +ATOM 3525 CB PRO B 214 8.558 23.198 -8.015 1.00 12.36 C +ATOM 3526 CG PRO B 214 9.445 22.662 -6.978 1.00 12.25 C +ATOM 3527 CD PRO B 214 9.971 21.380 -7.582 1.00 12.67 C +ATOM 3528 N ILE B 215 8.068 22.301 -10.886 1.00 16.86 N +ATOM 3529 CA ILE B 215 7.608 22.410 -12.289 1.00 18.22 C +ATOM 3530 C ILE B 215 7.599 20.935 -12.701 1.00 17.66 C +ATOM 3531 O ILE B 215 8.605 20.383 -13.158 1.00 16.59 O +ATOM 3532 CB ILE B 215 8.577 23.257 -13.146 1.00 17.97 C +ATOM 3533 CG1 ILE B 215 8.733 24.658 -12.535 1.00 17.09 C +ATOM 3534 CG2 ILE B 215 8.038 23.388 -14.568 1.00 18.38 C +ATOM 3535 CD1 ILE B 215 7.421 25.443 -12.378 1.00 13.69 C +ATOM 3536 N ARG B 216 6.449 20.309 -12.469 1.00 17.09 N +ATOM 3537 CA ARG B 216 6.266 18.885 -12.631 1.00 18.00 C +ATOM 3538 C ARG B 216 6.422 18.157 -13.955 1.00 18.64 C +ATOM 3539 O ARG B 216 5.437 17.755 -14.589 1.00 20.48 O +ATOM 3540 CB ARG B 216 4.980 18.450 -11.915 1.00 21.35 C +ATOM 3541 CG ARG B 216 5.052 17.039 -11.354 1.00 30.44 C +ATOM 3542 CD ARG B 216 3.711 16.550 -10.827 1.00 38.77 C +ATOM 3543 NE ARG B 216 3.502 15.132 -11.149 1.00 52.20 N +ATOM 3544 CZ ARG B 216 3.045 14.672 -12.324 1.00 58.84 C +ATOM 3545 NH1 ARG B 216 2.706 15.511 -13.309 1.00 60.17 N +ATOM 3546 NH2 ARG B 216 2.902 13.361 -12.517 1.00 61.22 N +ATOM 3547 N ARG B 217 7.678 17.885 -14.287 1.00 16.94 N +ATOM 3548 CA ARG B 217 8.064 17.142 -15.482 1.00 17.66 C +ATOM 3549 C ARG B 217 9.550 16.892 -15.404 1.00 18.23 C +ATOM 3550 O ARG B 217 10.267 17.613 -14.719 1.00 17.60 O +ATOM 3551 CB ARG B 217 7.765 17.922 -16.764 1.00 16.99 C +ATOM 3552 CG ARG B 217 8.557 19.195 -16.946 1.00 19.15 C +ATOM 3553 CD ARG B 217 8.550 19.639 -18.408 1.00 22.48 C +ATOM 3554 NE ARG B 217 8.604 21.089 -18.499 1.00 24.02 N +ATOM 3555 CZ ARG B 217 9.630 21.779 -18.994 1.00 30.50 C +ATOM 3556 NH1 ARG B 217 10.660 21.164 -19.555 1.00 25.67 N +ATOM 3557 NH2 ARG B 217 9.590 23.104 -19.011 1.00 33.36 N +ATOM 3558 N LEU B 218 10.015 15.857 -16.087 1.00 18.75 N +ATOM 3559 CA LEU B 218 11.438 15.573 -16.120 1.00 20.38 C +ATOM 3560 C LEU B 218 12.084 16.508 -17.158 1.00 19.15 C +ATOM 3561 O LEU B 218 11.394 17.143 -17.963 1.00 17.44 O +ATOM 3562 CB LEU B 218 11.676 14.102 -16.438 1.00 22.69 C +ATOM 3563 CG LEU B 218 12.085 13.220 -15.244 1.00 29.23 C +ATOM 3564 CD1 LEU B 218 11.337 13.602 -13.968 1.00 28.98 C +ATOM 3565 CD2 LEU B 218 11.889 11.745 -15.581 1.00 28.71 C +ATOM 3566 N GLY B 219 13.390 16.677 -17.070 1.00 17.99 N +ATOM 3567 CA GLY B 219 14.059 17.571 -17.992 1.00 19.59 C +ATOM 3568 C GLY B 219 14.279 16.977 -19.368 1.00 19.71 C +ATOM 3569 O GLY B 219 14.267 15.745 -19.548 1.00 18.97 O +ATOM 3570 N GLN B 220 14.517 17.871 -20.326 1.00 21.43 N +ATOM 3571 CA GLN B 220 14.761 17.526 -21.728 1.00 19.96 C +ATOM 3572 C GLN B 220 16.127 18.075 -22.117 1.00 15.75 C +ATOM 3573 O GLN B 220 16.524 19.123 -21.632 1.00 16.25 O +ATOM 3574 CB GLN B 220 13.693 18.168 -22.626 1.00 22.35 C +ATOM 3575 CG GLN B 220 12.320 17.494 -22.581 1.00 29.31 C +ATOM 3576 CD GLN B 220 12.365 16.014 -23.022 1.00 35.37 C +ATOM 3577 OE1 GLN B 220 13.325 15.564 -23.648 1.00 40.77 O +ATOM 3578 NE2 GLN B 220 11.333 15.264 -22.678 1.00 40.44 N +ATOM 3579 N PRO B 221 16.839 17.410 -23.042 1.00 15.47 N +ATOM 3580 CA PRO B 221 18.149 17.928 -23.425 1.00 13.80 C +ATOM 3581 C PRO B 221 18.098 19.369 -23.904 1.00 12.79 C +ATOM 3582 O PRO B 221 19.069 20.098 -23.741 1.00 15.69 O +ATOM 3583 CB PRO B 221 18.576 16.974 -24.537 1.00 15.95 C +ATOM 3584 CG PRO B 221 17.970 15.680 -24.098 1.00 13.38 C +ATOM 3585 CD PRO B 221 16.579 16.120 -23.707 1.00 14.00 C +ATOM 3586 N GLN B 222 16.965 19.807 -24.452 1.00 12.27 N +ATOM 3587 CA GLN B 222 16.856 21.185 -24.923 1.00 14.33 C +ATOM 3588 C GLN B 222 16.940 22.213 -23.768 1.00 14.24 C +ATOM 3589 O GLN B 222 17.476 23.308 -23.936 1.00 14.26 O +ATOM 3590 CB GLN B 222 15.581 21.384 -25.740 1.00 16.05 C +ATOM 3591 CG GLN B 222 15.528 22.717 -26.473 1.00 19.26 C +ATOM 3592 CD GLN B 222 16.625 22.841 -27.587 1.00 22.35 C +ATOM 3593 OE1 GLN B 222 16.764 21.956 -28.429 1.00 26.22 O +ATOM 3594 NE2 GLN B 222 17.371 23.936 -27.578 1.00 22.66 N +ATOM 3595 N ASP B 223 16.444 21.843 -22.589 1.00 15.08 N +ATOM 3596 CA ASP B 223 16.514 22.727 -21.416 1.00 12.11 C +ATOM 3597 C ASP B 223 17.971 23.019 -21.107 1.00 10.65 C +ATOM 3598 O ASP B 223 18.342 24.156 -20.822 1.00 11.69 O +ATOM 3599 CB ASP B 223 15.870 22.060 -20.195 1.00 13.30 C +ATOM 3600 CG ASP B 223 14.421 21.745 -20.403 1.00 10.27 C +ATOM 3601 OD1 ASP B 223 13.664 22.634 -20.852 1.00 17.91 O +ATOM 3602 OD2 ASP B 223 14.022 20.603 -20.103 1.00 15.40 O +ATOM 3603 N ILE B 224 18.812 21.998 -21.232 1.00 10.55 N +ATOM 3604 CA ILE B 224 20.237 22.163 -20.952 1.00 12.10 C +ATOM 3605 C ILE B 224 20.928 22.924 -22.071 1.00 13.25 C +ATOM 3606 O ILE B 224 21.781 23.777 -21.812 1.00 12.49 O +ATOM 3607 CB ILE B 224 20.941 20.807 -20.727 1.00 9.06 C +ATOM 3608 CG1 ILE B 224 20.218 19.992 -19.642 1.00 11.45 C +ATOM 3609 CG2 ILE B 224 22.378 21.027 -20.337 1.00 12.02 C +ATOM 3610 CD1 ILE B 224 20.005 20.763 -18.356 1.00 11.43 C +ATOM 3611 N ALA B 225 20.514 22.653 -23.312 1.00 14.25 N +ATOM 3612 CA ALA B 225 21.093 23.309 -24.487 1.00 12.71 C +ATOM 3613 C ALA B 225 20.800 24.796 -24.454 1.00 10.98 C +ATOM 3614 O ALA B 225 21.658 25.622 -24.778 1.00 14.76 O +ATOM 3615 CB ALA B 225 20.547 22.682 -25.743 1.00 12.38 C +ATOM 3616 N ASN B 226 19.591 25.147 -24.042 1.00 14.20 N +ATOM 3617 CA ASN B 226 19.200 26.554 -23.930 1.00 13.64 C +ATOM 3618 C ASN B 226 20.097 27.275 -22.930 1.00 15.22 C +ATOM 3619 O ASN B 226 20.557 28.388 -23.177 1.00 12.63 O +ATOM 3620 CB ASN B 226 17.749 26.683 -23.458 1.00 15.76 C +ATOM 3621 CG ASN B 226 16.755 26.235 -24.500 1.00 21.23 C +ATOM 3622 OD1 ASN B 226 17.003 26.368 -25.694 1.00 23.07 O +ATOM 3623 ND2 ASN B 226 15.627 25.697 -24.061 1.00 21.76 N +ATOM 3624 N ALA B 227 20.371 26.618 -21.803 1.00 16.03 N +ATOM 3625 CA ALA B 227 21.201 27.211 -20.758 1.00 14.98 C +ATOM 3626 C ALA B 227 22.636 27.320 -21.223 1.00 11.15 C +ATOM 3627 O ALA B 227 23.315 28.299 -20.923 1.00 14.29 O +ATOM 3628 CB ALA B 227 21.110 26.379 -19.481 1.00 14.70 C +ATOM 3629 N ALA B 228 23.099 26.302 -21.937 1.00 11.22 N +ATOM 3630 CA ALA B 228 24.456 26.285 -22.479 1.00 13.72 C +ATOM 3631 C ALA B 228 24.665 27.449 -23.455 1.00 12.92 C +ATOM 3632 O ALA B 228 25.689 28.146 -23.409 1.00 13.35 O +ATOM 3633 CB ALA B 228 24.725 24.944 -23.179 1.00 12.55 C +ATOM 3634 N LEU B 229 23.665 27.695 -24.294 1.00 15.14 N +ATOM 3635 CA LEU B 229 23.743 28.769 -25.277 1.00 15.14 C +ATOM 3636 C LEU B 229 23.925 30.105 -24.582 1.00 15.28 C +ATOM 3637 O LEU B 229 24.875 30.833 -24.882 1.00 14.57 O +ATOM 3638 CB LEU B 229 22.493 28.779 -26.172 1.00 14.07 C +ATOM 3639 CG LEU B 229 22.434 29.914 -27.206 1.00 16.08 C +ATOM 3640 CD1 LEU B 229 23.627 29.873 -28.140 1.00 12.67 C +ATOM 3641 CD2 LEU B 229 21.162 29.791 -27.981 1.00 17.65 C +ATOM 3642 N PHE B 230 23.044 30.405 -23.627 1.00 14.38 N +ATOM 3643 CA PHE B 230 23.124 31.651 -22.878 1.00 15.41 C +ATOM 3644 C PHE B 230 24.497 31.840 -22.228 1.00 14.98 C +ATOM 3645 O PHE B 230 25.155 32.865 -22.425 1.00 15.31 O +ATOM 3646 CB PHE B 230 22.034 31.717 -21.794 1.00 16.95 C +ATOM 3647 CG PHE B 230 22.198 32.889 -20.853 1.00 20.23 C +ATOM 3648 CD1 PHE B 230 21.933 34.192 -21.284 1.00 20.29 C +ATOM 3649 CD2 PHE B 230 22.708 32.699 -19.569 1.00 19.44 C +ATOM 3650 CE1 PHE B 230 22.177 35.292 -20.467 1.00 21.06 C +ATOM 3651 CE2 PHE B 230 22.957 33.795 -18.741 1.00 21.69 C +ATOM 3652 CZ PHE B 230 22.692 35.097 -19.194 1.00 23.68 C +ATOM 3653 N LEU B 231 24.931 30.845 -21.462 1.00 16.12 N +ATOM 3654 CA LEU B 231 26.213 30.927 -20.770 1.00 16.37 C +ATOM 3655 C LEU B 231 27.407 31.088 -21.681 1.00 17.75 C +ATOM 3656 O LEU B 231 28.399 31.685 -21.264 1.00 18.56 O +ATOM 3657 CB LEU B 231 26.428 29.735 -19.816 1.00 15.72 C +ATOM 3658 CG LEU B 231 25.501 29.695 -18.587 1.00 16.40 C +ATOM 3659 CD1 LEU B 231 25.741 28.406 -17.811 1.00 17.06 C +ATOM 3660 CD2 LEU B 231 25.739 30.909 -17.696 1.00 16.04 C +ATOM 3661 N CYS B 232 27.324 30.562 -22.905 1.00 18.13 N +ATOM 3662 CA CYS B 232 28.432 30.676 -23.862 1.00 18.27 C +ATOM 3663 C CYS B 232 28.304 31.857 -24.835 1.00 19.92 C +ATOM 3664 O CYS B 232 29.215 32.124 -25.626 1.00 20.13 O +ATOM 3665 CB CYS B 232 28.581 29.386 -24.651 1.00 16.69 C +ATOM 3666 SG CYS B 232 29.027 27.977 -23.692 1.00 16.12 S +ATOM 3667 N SER B 233 27.186 32.569 -24.755 1.00 20.33 N +ATOM 3668 CA SER B 233 26.911 33.712 -25.618 1.00 21.59 C +ATOM 3669 C SER B 233 27.419 35.038 -25.046 1.00 24.93 C +ATOM 3670 O SER B 233 27.639 35.165 -23.843 1.00 26.25 O +ATOM 3671 CB SER B 233 25.401 33.832 -25.839 1.00 19.76 C +ATOM 3672 OG SER B 233 24.757 34.468 -24.740 1.00 18.84 O +ATOM 3673 N PRO B 234 27.579 36.064 -25.903 1.00 25.92 N +ATOM 3674 CA PRO B 234 28.048 37.382 -25.455 1.00 23.43 C +ATOM 3675 C PRO B 234 27.069 37.998 -24.447 1.00 22.90 C +ATOM 3676 O PRO B 234 27.406 38.954 -23.748 1.00 25.63 O +ATOM 3677 CB PRO B 234 28.067 38.189 -26.752 1.00 24.29 C +ATOM 3678 CG PRO B 234 28.417 37.153 -27.775 1.00 24.10 C +ATOM 3679 CD PRO B 234 27.548 35.990 -27.378 1.00 25.52 C +ATOM 3680 N ALA B 235 25.851 37.466 -24.380 1.00 21.88 N +ATOM 3681 CA ALA B 235 24.864 37.980 -23.430 1.00 20.98 C +ATOM 3682 C ALA B 235 25.276 37.700 -21.960 1.00 20.44 C +ATOM 3683 O ALA B 235 24.742 38.324 -21.040 1.00 20.72 O +ATOM 3684 CB ALA B 235 23.491 37.393 -23.719 1.00 20.32 C +ATOM 3685 N ALA B 236 26.223 36.781 -21.764 1.00 17.09 N +ATOM 3686 CA ALA B 236 26.729 36.414 -20.449 1.00 16.42 C +ATOM 3687 C ALA B 236 28.200 36.785 -20.307 1.00 15.79 C +ATOM 3688 O ALA B 236 28.956 36.086 -19.634 1.00 17.13 O +ATOM 3689 CB ALA B 236 26.567 34.920 -20.243 1.00 15.79 C +ATOM 3690 N SER B 237 28.602 37.912 -20.883 1.00 15.53 N +ATOM 3691 CA SER B 237 30.001 38.322 -20.838 1.00 16.62 C +ATOM 3692 C SER B 237 30.588 38.582 -19.453 1.00 16.42 C +ATOM 3693 O SER B 237 31.805 38.662 -19.305 1.00 16.94 O +ATOM 3694 CB SER B 237 30.228 39.541 -21.723 1.00 15.29 C +ATOM 3695 OG SER B 237 29.326 40.568 -21.363 1.00 22.76 O +ATOM 3696 N TRP B 238 29.732 38.765 -18.452 1.00 19.27 N +ATOM 3697 CA TRP B 238 30.228 38.997 -17.092 1.00 19.91 C +ATOM 3698 C TRP B 238 29.845 37.871 -16.127 1.00 18.13 C +ATOM 3699 O TRP B 238 29.848 38.067 -14.918 1.00 18.88 O +ATOM 3700 CB TRP B 238 29.785 40.364 -16.559 1.00 16.06 C +ATOM 3701 CG TRP B 238 30.788 40.955 -15.606 1.00 16.36 C +ATOM 3702 CD1 TRP B 238 32.125 41.099 -15.817 1.00 15.38 C +ATOM 3703 CD2 TRP B 238 30.534 41.456 -14.286 1.00 16.63 C +ATOM 3704 NE1 TRP B 238 32.729 41.654 -14.712 1.00 18.23 N +ATOM 3705 CE2 TRP B 238 31.772 41.885 -13.757 1.00 18.39 C +ATOM 3706 CE3 TRP B 238 29.380 41.574 -13.494 1.00 19.46 C +ATOM 3707 CZ2 TRP B 238 31.892 42.433 -12.461 1.00 20.32 C +ATOM 3708 CZ3 TRP B 238 29.498 42.120 -12.198 1.00 19.18 C +ATOM 3709 CH2 TRP B 238 30.748 42.540 -11.703 1.00 18.91 C +ATOM 3710 N VAL B 239 29.549 36.689 -16.671 1.00 15.51 N +ATOM 3711 CA VAL B 239 29.197 35.510 -15.886 1.00 15.18 C +ATOM 3712 C VAL B 239 30.330 34.497 -16.023 1.00 17.88 C +ATOM 3713 O VAL B 239 30.566 33.946 -17.105 1.00 15.69 O +ATOM 3714 CB VAL B 239 27.881 34.858 -16.370 1.00 14.88 C +ATOM 3715 CG1 VAL B 239 27.535 33.649 -15.526 1.00 15.28 C +ATOM 3716 CG2 VAL B 239 26.756 35.868 -16.326 1.00 14.26 C +ATOM 3717 N SER B 240 31.013 34.234 -14.909 1.00 16.58 N +ATOM 3718 CA SER B 240 32.131 33.305 -14.866 1.00 15.34 C +ATOM 3719 C SER B 240 32.215 32.700 -13.460 1.00 15.74 C +ATOM 3720 O SER B 240 31.829 33.334 -12.492 1.00 19.40 O +ATOM 3721 CB SER B 240 33.434 34.025 -15.200 1.00 10.77 C +ATOM 3722 OG SER B 240 34.420 33.072 -15.540 1.00 14.30 O +ATOM 3723 N GLY B 241 32.716 31.475 -13.369 1.00 17.07 N +ATOM 3724 CA GLY B 241 32.843 30.789 -12.100 1.00 14.80 C +ATOM 3725 C GLY B 241 31.517 30.290 -11.563 1.00 17.40 C +ATOM 3726 O GLY B 241 31.482 29.744 -10.458 1.00 20.11 O +ATOM 3727 N GLN B 242 30.432 30.446 -12.324 1.00 13.94 N +ATOM 3728 CA GLN B 242 29.112 30.012 -11.864 1.00 13.54 C +ATOM 3729 C GLN B 242 28.703 28.627 -12.297 1.00 15.83 C +ATOM 3730 O GLN B 242 29.201 28.110 -13.295 1.00 15.66 O +ATOM 3731 CB GLN B 242 28.034 30.996 -12.315 1.00 13.44 C +ATOM 3732 CG GLN B 242 28.323 32.435 -11.928 1.00 17.53 C +ATOM 3733 CD GLN B 242 28.777 32.553 -10.484 1.00 19.89 C +ATOM 3734 OE1 GLN B 242 29.855 33.083 -10.196 1.00 22.48 O +ATOM 3735 NE2 GLN B 242 27.978 32.024 -9.575 1.00 16.66 N +ATOM 3736 N ILE B 243 27.827 28.011 -11.511 1.00 14.65 N +ATOM 3737 CA ILE B 243 27.289 26.699 -11.820 1.00 13.81 C +ATOM 3738 C ILE B 243 25.783 26.916 -11.811 1.00 16.14 C +ATOM 3739 O ILE B 243 25.199 27.261 -10.763 1.00 14.59 O +ATOM 3740 CB ILE B 243 27.631 25.626 -10.757 1.00 15.50 C +ATOM 3741 CG1 ILE B 243 29.143 25.438 -10.613 1.00 13.58 C +ATOM 3742 CG2 ILE B 243 26.959 24.298 -11.137 1.00 12.51 C +ATOM 3743 CD1 ILE B 243 29.782 24.652 -11.723 1.00 18.02 C +ATOM 3744 N LEU B 244 25.151 26.780 -12.975 1.00 14.08 N +ATOM 3745 CA LEU B 244 23.713 26.981 -13.067 1.00 14.51 C +ATOM 3746 C LEU B 244 23.017 25.636 -12.957 1.00 15.03 C +ATOM 3747 O LEU B 244 23.396 24.665 -13.624 1.00 15.47 O +ATOM 3748 CB LEU B 244 23.335 27.719 -14.367 1.00 13.39 C +ATOM 3749 CG LEU B 244 21.843 27.961 -14.618 1.00 15.30 C +ATOM 3750 CD1 LEU B 244 21.295 28.926 -13.586 1.00 13.92 C +ATOM 3751 CD2 LEU B 244 21.628 28.531 -16.027 1.00 17.84 C +ATOM 3752 N THR B 245 22.029 25.562 -12.070 1.00 13.52 N +ATOM 3753 CA THR B 245 21.293 24.329 -11.851 1.00 13.15 C +ATOM 3754 C THR B 245 19.973 24.391 -12.603 1.00 10.61 C +ATOM 3755 O THR B 245 19.228 25.362 -12.484 1.00 11.97 O +ATOM 3756 CB THR B 245 21.066 24.066 -10.308 1.00 13.05 C +ATOM 3757 OG1 THR B 245 22.330 23.835 -9.673 1.00 14.88 O +ATOM 3758 CG2 THR B 245 20.203 22.844 -10.077 1.00 11.13 C +ATOM 3759 N VAL B 246 19.701 23.364 -13.400 1.00 11.73 N +ATOM 3760 CA VAL B 246 18.463 23.286 -14.192 1.00 12.95 C +ATOM 3761 C VAL B 246 17.770 22.069 -13.622 1.00 13.17 C +ATOM 3762 O VAL B 246 18.169 20.930 -13.895 1.00 15.35 O +ATOM 3763 CB VAL B 246 18.778 23.118 -15.705 1.00 13.68 C +ATOM 3764 CG1 VAL B 246 17.487 23.054 -16.506 1.00 12.51 C +ATOM 3765 CG2 VAL B 246 19.662 24.277 -16.176 1.00 9.99 C +ATOM 3766 N SER B 247 16.710 22.304 -12.859 1.00 12.89 N +ATOM 3767 CA SER B 247 16.086 21.208 -12.130 1.00 13.91 C +ATOM 3768 C SER B 247 14.600 21.296 -11.915 1.00 12.78 C +ATOM 3769 O SER B 247 14.036 20.501 -11.155 1.00 13.29 O +ATOM 3770 CB SER B 247 16.729 21.165 -10.735 1.00 15.50 C +ATOM 3771 OG SER B 247 16.539 22.433 -10.094 1.00 11.91 O +ATOM 3772 N GLY B 248 13.963 22.280 -12.519 1.00 11.38 N +ATOM 3773 CA GLY B 248 12.543 22.423 -12.322 1.00 13.33 C +ATOM 3774 C GLY B 248 12.250 22.878 -10.897 1.00 15.11 C +ATOM 3775 O GLY B 248 11.096 22.858 -10.463 1.00 13.01 O +ATOM 3776 N GLY B 249 13.299 23.300 -10.187 1.00 16.48 N +ATOM 3777 CA GLY B 249 13.171 23.776 -8.820 1.00 18.22 C +ATOM 3778 C GLY B 249 13.156 22.688 -7.768 1.00 18.25 C +ATOM 3779 O GLY B 249 13.025 22.975 -6.583 1.00 19.91 O +ATOM 3780 N GLY B 250 13.383 21.451 -8.178 1.00 16.83 N +ATOM 3781 CA GLY B 250 13.334 20.359 -7.242 1.00 19.28 C +ATOM 3782 C GLY B 250 14.579 19.526 -7.215 1.00 20.35 C +ATOM 3783 O GLY B 250 15.660 19.972 -7.606 1.00 22.68 O +ATOM 3784 N VAL B 251 14.432 18.312 -6.702 1.00 20.20 N +ATOM 3785 CA VAL B 251 15.547 17.394 -6.584 1.00 21.09 C +ATOM 3786 C VAL B 251 15.027 16.059 -7.034 1.00 21.41 C +ATOM 3787 O VAL B 251 13.899 15.678 -6.720 1.00 23.39 O +ATOM 3788 CB VAL B 251 16.051 17.285 -5.108 1.00 22.25 C +ATOM 3789 CG1 VAL B 251 17.248 16.343 -5.015 1.00 22.90 C +ATOM 3790 CG2 VAL B 251 16.462 18.652 -4.593 1.00 25.20 C +ATOM 3791 N GLN B 252 15.817 15.381 -7.846 1.00 20.98 N +ATOM 3792 CA GLN B 252 15.429 14.073 -8.331 1.00 21.09 C +ATOM 3793 C GLN B 252 16.578 13.144 -7.958 1.00 21.71 C +ATOM 3794 O GLN B 252 17.744 13.378 -8.330 1.00 23.47 O +ATOM 3795 CB GLN B 252 15.201 14.101 -9.851 1.00 18.29 C +ATOM 3796 CG GLN B 252 14.168 15.128 -10.327 1.00 15.92 C +ATOM 3797 CD GLN B 252 14.768 16.503 -10.579 1.00 13.81 C +ATOM 3798 OE1 GLN B 252 15.949 16.617 -10.895 1.00 16.53 O +ATOM 3799 NE2 GLN B 252 13.960 17.551 -10.437 1.00 13.52 N +ATOM 3800 N GLU B 253 16.279 12.162 -7.119 1.00 21.18 N +ATOM 3801 CA GLU B 253 17.300 11.224 -6.692 1.00 21.95 C +ATOM 3802 C GLU B 253 16.781 9.826 -6.868 1.00 22.98 C +ATOM 3803 O GLU B 253 15.603 9.625 -7.139 1.00 23.08 O +ATOM 3804 CB GLU B 253 17.700 11.478 -5.236 1.00 21.34 C +ATOM 3805 CG GLU B 253 18.349 12.833 -5.043 1.00 23.94 C +ATOM 3806 CD GLU B 253 18.895 13.049 -3.649 1.00 27.70 C +ATOM 3807 OE1 GLU B 253 18.127 13.522 -2.790 1.00 30.48 O +ATOM 3808 OE2 GLU B 253 20.089 12.765 -3.414 1.00 27.09 O +ATOM 3809 N LEU B 254 17.674 8.862 -6.734 1.00 25.07 N +ATOM 3810 CA LEU B 254 17.306 7.475 -6.890 1.00 29.93 C +ATOM 3811 C LEU B 254 16.688 6.941 -5.608 1.00 34.17 C +ATOM 3812 O LEU B 254 15.970 5.942 -5.634 1.00 34.00 O +ATOM 3813 CB LEU B 254 18.544 6.680 -7.296 1.00 29.80 C +ATOM 3814 CG LEU B 254 19.190 7.274 -8.560 1.00 29.04 C +ATOM 3815 CD1 LEU B 254 20.438 6.512 -8.933 1.00 28.28 C +ATOM 3816 CD2 LEU B 254 18.192 7.262 -9.711 1.00 26.51 C +ATOM 3817 N ASN B 255 16.927 7.665 -4.511 1.00 40.16 N +ATOM 3818 CA ASN B 255 16.436 7.328 -3.170 1.00 43.75 C +ATOM 3819 C ASN B 255 15.773 8.529 -2.507 1.00 44.69 C +ATOM 3820 O ASN B 255 14.630 8.366 -2.033 1.00 46.98 O +ATOM 3821 CB ASN B 255 17.587 6.859 -2.276 1.00 46.37 C +ATOM 3822 CG ASN B 255 18.089 5.489 -2.644 1.00 50.20 C +ATOM 3823 OD1 ASN B 255 19.137 5.344 -3.284 1.00 52.67 O +ATOM 3824 ND2 ASN B 255 17.348 4.460 -2.241 1.00 52.12 N +ATOM 3825 OXT ASN B 255 16.405 9.608 -2.454 1.00 43.61 O +TER 3826 ASN B 255 +HETATM 3827 AP NAD B 256 24.069 9.810 -22.767 1.00 23.27 P +HETATM 3828 AO1 NAD B 256 24.458 8.434 -22.440 1.00 21.89 O +HETATM 3829 AO2 NAD B 256 22.723 10.132 -23.256 1.00 18.21 O +HETATM 3830 AO5* NAD B 256 25.160 10.449 -23.770 1.00 21.01 O +HETATM 3831 AC5* NAD B 256 26.531 10.311 -23.441 1.00 22.91 C +HETATM 3832 AC4* NAD B 256 27.313 10.449 -24.736 1.00 22.29 C +HETATM 3833 AO4* NAD B 256 28.717 10.607 -24.415 1.00 20.96 O +HETATM 3834 AC3* NAD B 256 27.152 9.182 -25.558 1.00 21.84 C +HETATM 3835 AO3* NAD B 256 27.006 9.501 -26.924 1.00 20.24 O +HETATM 3836 AC2* NAD B 256 28.419 8.395 -25.243 1.00 19.87 C +HETATM 3837 AO2* NAD B 256 28.795 7.495 -26.298 1.00 20.64 O +HETATM 3838 AC1* NAD B 256 29.435 9.501 -24.987 1.00 19.45 C +HETATM 3839 AN9 NAD B 256 30.609 9.068 -24.181 1.00 19.03 N +HETATM 3840 AC8 NAD B 256 30.620 8.116 -23.222 1.00 18.03 C +HETATM 3841 AN7 NAD B 256 31.869 7.876 -22.811 1.00 19.31 N +HETATM 3842 AC5 NAD B 256 32.628 8.705 -23.532 1.00 18.02 C +HETATM 3843 AC6 NAD B 256 34.023 8.801 -23.455 1.00 18.56 C +HETATM 3844 AN6 NAD B 256 34.767 8.011 -22.667 1.00 17.69 N +HETATM 3845 AN1 NAD B 256 34.575 9.723 -24.275 1.00 19.59 N +HETATM 3846 AC2 NAD B 256 33.827 10.482 -25.095 1.00 17.56 C +HETATM 3847 AN3 NAD B 256 32.502 10.378 -25.168 1.00 15.89 N +HETATM 3848 AC4 NAD B 256 31.870 9.478 -24.389 1.00 18.01 C +HETATM 3849 O3 NAD B 256 24.339 10.701 -21.450 1.00 19.12 O +HETATM 3850 NP NAD B 256 23.868 12.132 -21.017 1.00 19.05 P +HETATM 3851 NO1 NAD B 256 22.670 11.933 -20.197 1.00 19.11 O +HETATM 3852 NO2 NAD B 256 23.674 13.121 -22.103 1.00 22.28 O +HETATM 3853 NO5* NAD B 256 25.171 12.553 -20.165 1.00 21.10 O +HETATM 3854 NC5* NAD B 256 26.077 13.606 -20.546 1.00 20.99 C +HETATM 3855 NC4* NAD B 256 26.652 14.412 -19.364 1.00 21.33 C +HETATM 3856 NO4* NAD B 256 25.580 14.974 -18.593 1.00 21.47 O +HETATM 3857 NC3* NAD B 256 27.508 13.608 -18.380 1.00 19.77 C +HETATM 3858 NO3* NAD B 256 28.653 14.425 -18.015 1.00 15.54 O +HETATM 3859 NC2* NAD B 256 26.570 13.336 -17.206 1.00 21.05 C +HETATM 3860 NO2* NAD B 256 27.249 13.031 -15.972 1.00 19.95 O +HETATM 3861 NC1* NAD B 256 25.846 14.670 -17.189 1.00 20.91 C +HETATM 3862 NN1 NAD B 256 24.549 14.680 -16.488 1.00 18.75 N +HETATM 3863 NC2 NAD B 256 23.450 13.927 -16.965 1.00 18.07 C +HETATM 3864 NC3 NAD B 256 22.193 14.042 -16.345 1.00 21.15 C +HETATM 3865 NC7 NAD B 256 20.995 13.177 -16.784 1.00 22.74 C +HETATM 3866 NO7 NAD B 256 20.006 13.068 -16.062 1.00 24.04 O +HETATM 3867 NN7 NAD B 256 21.057 12.519 -17.939 1.00 21.79 N +HETATM 3868 NC4 NAD B 256 22.028 14.902 -15.254 1.00 15.84 C +HETATM 3869 NC5 NAD B 256 23.118 15.622 -14.787 1.00 13.43 C +HETATM 3870 NC6 NAD B 256 24.379 15.525 -15.387 1.00 16.73 C +HETATM 3871 C1 CHO B 257 19.934 11.038 -9.515 1.00 21.06 C +HETATM 3872 C2 CHO B 257 21.008 11.315 -8.448 1.00 20.64 C +HETATM 3873 C3 CHO B 257 21.229 12.823 -8.274 1.00 22.15 C +HETATM 3874 O3 CHO B 257 22.267 13.097 -7.322 1.00 23.86 O +HETATM 3875 C4 CHO B 257 21.575 13.488 -9.600 1.00 21.33 C +HETATM 3876 C5 CHO B 257 20.595 13.165 -10.767 1.00 21.72 C +HETATM 3877 C6 CHO B 257 21.133 13.755 -12.094 1.00 18.92 C +HETATM 3878 C7 CHO B 257 22.332 12.954 -12.542 1.00 18.55 C +HETATM 3879 O7 CHO B 257 23.497 13.359 -12.471 1.00 20.39 O +HETATM 3880 C8 CHO B 257 21.972 11.530 -12.892 1.00 20.20 C +HETATM 3881 C9 CHO B 257 21.499 10.837 -11.582 1.00 20.79 C +HETATM 3882 C10 CHO B 257 20.268 11.618 -10.922 1.00 21.37 C +HETATM 3883 C11 CHO B 257 21.318 9.341 -11.765 1.00 20.11 C +HETATM 3884 C12 CHO B 257 22.549 8.630 -12.384 1.00 20.40 C +HETATM 3885 C13 CHO B 257 22.854 9.231 -13.759 1.00 20.96 C +HETATM 3886 C14 CHO B 257 23.152 10.738 -13.518 1.00 18.93 C +HETATM 3887 C15 CHO B 257 23.790 11.231 -14.859 1.00 18.74 C +HETATM 3888 C16 CHO B 257 24.696 10.063 -15.275 1.00 18.78 C +HETATM 3889 C17 CHO B 257 24.223 8.808 -14.460 1.00 22.64 C +HETATM 3890 C18 CHO B 257 21.653 9.029 -14.741 1.00 21.81 C +HETATM 3891 C19 CHO B 257 19.019 11.468 -11.765 1.00 19.68 C +HETATM 3892 C20 CHO B 257 24.346 7.521 -15.314 1.00 23.34 C +HETATM 3893 C21 CHO B 257 23.762 6.246 -14.650 1.00 21.50 C +HETATM 3894 C22 CHO B 257 25.816 7.382 -15.629 1.00 27.61 C +HETATM 3895 C23 CHO B 257 26.157 6.273 -16.599 1.00 36.79 C +HETATM 3896 C24 CHO B 257 27.652 6.287 -16.992 1.00 41.00 C +HETATM 3897 O24 CHO B 257 28.090 7.289 -17.568 1.00 45.21 O +HETATM 3898 N25 CHO B 257 28.358 5.307 -16.706 1.00 45.93 N +HETATM 3899 O HOH 1 25.433 13.694 5.185 1.00 14.12 O +HETATM 3900 O HOH 2 27.135 7.965 -1.125 1.00 13.59 O +HETATM 3901 O HOH 3 35.623 29.172 12.375 1.00 11.97 O +HETATM 3902 O HOH 4 28.901 6.677 -7.150 1.00 19.70 O +HETATM 3903 O HOH 5 25.780 20.959 -8.117 1.00 24.56 O +HETATM 3904 O HOH 6 31.047 33.088 -27.323 1.00 34.64 O +HETATM 3905 O HOH 7 38.317 24.286 18.162 1.00 17.91 O +HETATM 3906 O HOH 8 25.569 13.655 -24.098 1.00 16.46 O +HETATM 3907 O HOH 9 27.005 8.592 9.254 1.00 12.64 O +HETATM 3908 O HOH 10 25.240 14.885 19.085 1.00 20.71 O +HETATM 3909 O HOH 11 29.079 4.812 -2.545 1.00 16.36 O +HETATM 3910 O HOH 12 27.958 19.229 5.231 1.00 27.93 O +HETATM 3911 O HOH 13 25.994 0.674 2.970 1.00 39.46 O +HETATM 3912 O HOH 14 24.532 12.393 -4.138 1.00 19.24 O +HETATM 3913 O HOH 15 30.918 6.412 -10.211 1.00 16.12 O +HETATM 3914 O HOH 16 27.451 -1.621 12.846 1.00 20.18 O +HETATM 3915 O HOH 17 47.889 12.329 -29.757 1.00 27.88 O +HETATM 3916 O HOH 18 41.661 11.973 -19.119 1.00 38.13 O +HETATM 3917 O HOH 19 46.538 23.924 -6.605 1.00 22.40 O +HETATM 3918 O HOH 20 34.034 5.333 18.323 1.00 29.13 O +HETATM 3919 O HOH 21 19.329 14.625 -27.828 1.00 32.11 O +HETATM 3920 O HOH 22 21.997 32.845 -25.967 1.00 43.00 O +HETATM 3921 O HOH 23 42.297 30.111 -1.978 1.00 18.91 O +HETATM 3922 O HOH 24 21.686 5.702 5.471 1.00 30.42 O +HETATM 3923 O HOH 25 42.899 28.396 -9.030 1.00 18.20 O +HETATM 3924 O HOH 26 34.800 15.965 -21.722 1.00 24.04 O +HETATM 3925 O HOH 27 32.431 27.839 -3.109 1.00 31.88 O +HETATM 3926 O HOH 28 53.832 23.081 -11.236 1.00 59.79 O +HETATM 3927 O HOH 29 45.801 26.540 -10.728 1.00 18.96 O +HETATM 3928 O HOH 30 31.944 21.616 -5.216 1.00 20.88 O +HETATM 3929 O HOH 31 29.298 35.688 -32.367 1.00 39.87 O +HETATM 3930 O HOH 32 47.722 25.288 -20.708 1.00 36.96 O +HETATM 3931 O HOH 33 20.334 9.311 -5.298 1.00 20.73 O +HETATM 3932 O HOH 34 29.383 22.334 -5.823 1.00 42.14 O +HETATM 3933 O HOH 35 49.668 10.761 -20.944 1.00 30.67 O +HETATM 3934 O HOH 36 39.294 26.942 18.336 1.00 26.00 O +HETATM 3935 O HOH 37 27.067 1.548 -0.305 1.00 26.17 O +HETATM 3936 O HOH 38 44.674 4.714 -2.180 1.00 45.35 O +HETATM 3937 O HOH 39 35.272 27.007 4.312 1.00 30.34 O +HETATM 3938 O HOH 40 34.861 15.558 -18.622 1.00 31.18 O +HETATM 3939 O HOH 41 47.878 15.139 -24.010 1.00 24.21 O +HETATM 3940 O HOH 42 33.929 12.638 13.151 1.00 30.39 O +HETATM 3941 O HOH 43 43.696 36.237 -24.325 1.00 40.33 O +HETATM 3942 O HOH 44 31.205 5.348 23.117 1.00 41.14 O +HETATM 3943 O HOH 45 37.592 32.949 -1.812 1.00 33.16 O +HETATM 3944 O HOH 46 47.788 29.904 -12.957 1.00 29.55 O +HETATM 3945 O HOH 47 32.674 4.974 -11.619 1.00 20.46 O +HETATM 3946 O HOH 48 45.457 10.275 5.280 1.00 25.70 O +HETATM 3947 O HOH 49 43.406 13.991 -18.665 1.00 39.70 O +HETATM 3948 O HOH 50 29.817 29.033 -8.104 1.00 28.14 O +HETATM 3949 O HOH 51 22.411 11.008 -33.907 1.00 47.79 O +HETATM 3950 O HOH 52 18.823 15.988 -8.443 1.00 19.57 O +HETATM 3951 O HOH 53 44.834 31.520 -1.956 1.00 26.01 O +HETATM 3952 O HOH 54 41.010 14.817 2.870 1.00 31.53 O +HETATM 3953 O HOH 55 35.172 31.692 7.909 1.00 22.83 O +HETATM 3954 O HOH 56 44.784 15.040 -34.528 1.00 20.51 O +HETATM 3955 O HOH 57 24.372 32.200 -6.878 1.00 24.09 O +HETATM 3956 O HOH 58 39.691 12.417 -31.081 1.00 33.11 O +HETATM 3957 O HOH 59 27.232 28.923 -8.649 1.00 26.30 O +HETATM 3958 O HOH 60 48.178 20.920 -5.430 1.00 21.79 O +HETATM 3959 O HOH 61 30.891 15.531 35.044 1.00 46.09 O +HETATM 3960 O HOH 62 29.683 20.469 -2.894 1.00 40.21 O +HETATM 3961 O HOH 63 57.796 15.321 9.553 1.00 43.96 O +HETATM 3962 O HOH 64 20.768 9.415 -24.829 1.00 26.43 O +HETATM 3963 O HOH 65 39.921 39.844 -17.861 1.00 33.53 O +HETATM 3964 O HOH 66 44.605 9.601 30.201 1.00 43.28 O +HETATM 3965 O HOH 67 25.264 16.371 5.443 1.00 29.52 O +HETATM 3966 O HOH 68 26.239 10.633 23.900 1.00 45.53 O +HETATM 3967 O HOH 69 35.040 32.247 -9.775 1.00 22.69 O +HETATM 3968 O HOH 70 20.122 10.823 -27.923 1.00 38.32 O +HETATM 3969 O HOH 71 34.435 12.836 -27.050 1.00 30.77 O +HETATM 3970 O HOH 72 24.101 25.584 -8.779 1.00 21.15 O +HETATM 3971 O HOH 73 32.623 -6.391 9.452 1.00 36.03 O +HETATM 3972 O HOH 74 44.331 29.898 -34.022 1.00 48.19 O +HETATM 3973 O HOH 75 16.587 8.830 -24.933 1.00 53.05 O +HETATM 3974 O HOH 76 24.941 16.360 11.828 1.00 11.15 O +HETATM 3975 O HOH 77 36.959 33.748 -15.841 1.00 15.07 O +HETATM 3976 O HOH 78 21.149 7.018 -4.299 1.00 27.55 O +HETATM 3977 O HOH 79 28.832 21.254 6.868 1.00 28.39 O +HETATM 3978 O HOH 80 34.438 22.068 2.901 1.00 26.46 O +HETATM 3979 O HOH 81 40.603 5.210 -17.222 1.00 56.77 O +HETATM 3980 O HOH 82 34.544 7.581 25.609 1.00 40.04 O +HETATM 3981 O HOH 83 27.292 26.112 -38.432 1.00 25.19 O +HETATM 3982 O HOH 84 52.897 1.833 7.687 1.00 35.51 O +HETATM 3983 O HOH 85 39.096 42.141 14.460 1.00 33.99 O +HETATM 3984 O HOH 86 22.070 11.733 -4.797 1.00 18.46 O +HETATM 3985 O HOH 87 34.780 17.574 23.533 1.00 54.71 O +HETATM 3986 O HOH 88 32.776 17.305 -15.475 1.00 37.50 O +HETATM 3987 O HOH 89 33.819 7.790 20.051 1.00 31.82 O +HETATM 3988 O HOH 90 32.519 24.441 -2.670 1.00 52.80 O +HETATM 3989 O HOH 91 45.063 -1.875 -0.261 1.00 35.74 O +HETATM 3990 O HOH 92 25.929 7.029 -28.398 1.00 39.68 O +HETATM 3991 O HOH 93 40.916 28.115 -3.506 1.00 19.17 O +HETATM 3992 O HOH 94 49.252 32.061 -5.247 1.00 56.55 O +HETATM 3993 O HOH 95 17.345 26.322 -19.677 1.00 21.44 O +HETATM 3994 O HOH 96 42.570 29.209 -31.626 1.00 41.36 O +HETATM 3995 O HOH 97 32.429 20.220 -1.732 1.00 20.10 O +HETATM 3996 O HOH 98 23.021 21.787 -7.841 1.00 16.87 O +HETATM 3997 O HOH 99 54.496 21.357 11.174 1.00 26.20 O +HETATM 3998 O HOH 100 40.715 -1.795 -8.401 1.00 30.36 O +HETATM 3999 O HOH 101 31.609 25.419 10.167 1.00 25.71 O +HETATM 4000 O HOH 102 30.308 29.188 -19.822 1.00 22.05 O +HETATM 4001 O HOH 103 48.907 24.190 19.175 1.00 27.77 O +HETATM 4002 O HOH 104 20.375 15.446 -1.376 1.00 29.40 O +HETATM 4003 O HOH 105 5.166 18.258 -7.718 1.00 28.81 O +HETATM 4004 O HOH 106 23.210 7.388 17.718 1.00 39.54 O +HETATM 4005 O HOH 107 43.581 15.157 4.132 1.00 33.87 O +HETATM 4006 O HOH 108 4.318 20.919 -8.123 1.00 37.78 O +HETATM 4007 O HOH 109 25.305 13.633 21.861 1.00 30.67 O +HETATM 4008 O HOH 110 27.582 -5.298 13.945 1.00 31.58 O +HETATM 4009 O HOH 111 50.088 15.869 5.530 1.00 33.61 O +HETATM 4010 O HOH 112 27.213 26.929 -6.983 1.00 30.95 O +HETATM 4011 O HOH 113 40.032 -2.001 -4.873 1.00 40.86 O +HETATM 4012 O HOH 114 34.777 -1.673 2.577 1.00 30.97 O +HETATM 4013 O HOH 115 26.787 10.013 -19.026 1.00 32.15 O +HETATM 4014 O HOH 116 28.814 6.019 16.184 1.00 29.22 O +HETATM 4015 O HOH 117 36.951 19.713 22.589 1.00 54.23 O +HETATM 4016 O HOH 118 43.612 7.494 -11.139 1.00 31.40 O +HETATM 4017 O HOH 119 26.257 24.379 -7.470 1.00 32.47 O +HETATM 4018 O HOH 120 46.530 7.288 -2.909 1.00 39.40 O +HETATM 4019 O HOH 121 26.259 19.716 -0.176 1.00 40.07 O +HETATM 4020 O HOH 122 25.996 7.528 -20.657 1.00 39.55 O +HETATM 4021 O HOH 123 22.747 3.532 12.748 1.00 51.03 O +HETATM 4022 O HOH 124 41.003 41.752 12.123 1.00 36.70 O +HETATM 4023 O HOH 125 32.304 23.339 4.144 1.00 30.57 O +HETATM 4024 O HOH 126 47.409 14.867 -33.548 1.00 33.05 O +HETATM 4025 O HOH 127 23.391 4.950 16.782 1.00 46.01 O +HETATM 4026 O HOH 128 18.745 29.769 -24.690 1.00 63.56 O +HETATM 4027 O HOH 129 26.481 36.668 -33.041 1.00 45.83 O +HETATM 4028 O HOH 130 30.933 -1.325 -7.998 1.00 49.18 O +HETATM 4029 O HOH 131 31.206 0.085 19.100 1.00 45.91 O +HETATM 4030 O HOH 132 34.596 34.544 -6.883 1.00 58.24 O +HETATM 4031 O HOH 133 51.059 16.982 -18.516 1.00 34.21 O +HETATM 4032 O HOH 134 52.315 18.375 -4.907 1.00 53.35 O +HETATM 4033 O HOH 135 45.913 8.852 -10.980 1.00 39.76 O +HETATM 4034 O HOH 136 19.067 16.498 -30.282 1.00 39.50 O +HETATM 4035 O HOH 137 33.406 3.889 -32.790 1.00 50.58 O +HETATM 4036 O HOH 138 53.555 23.221 -1.515 1.00 68.04 O +HETATM 4037 O HOH 139 32.571 3.623 -13.980 1.00 49.24 O +HETATM 4038 O HOH 140 15.077 27.125 -27.963 1.00 41.05 O +HETATM 4039 O HOH 141 38.568 -3.453 -10.878 1.00 63.76 O +HETATM 4040 O HOH 142 50.326 8.369 7.694 1.00 44.01 O +HETATM 4041 O HOH 143 18.921 35.633 -31.288 1.00 36.51 O +HETATM 4042 O HOH 144 42.778 37.631 -6.611 1.00 45.16 O +HETATM 4043 O HOH 145 40.223 3.549 -13.438 1.00 56.29 O +HETATM 4044 O HOH 146 22.675 6.872 -25.973 1.00 47.54 O +HETATM 4045 O HOH 147 28.989 31.830 -6.771 1.00 45.99 O +HETATM 4046 O HOH 148 17.078 20.114 -31.979 1.00 42.64 O +HETATM 4047 O HOH 149 53.335 15.169 -15.775 1.00 58.13 O +HETATM 4048 O HOH 150 58.510 25.277 6.475 1.00 55.39 O +HETATM 4049 O HOH 151 24.080 4.930 -20.352 1.00 59.40 O +HETATM 4050 O HOH 152 20.457 38.252 -34.678 1.00 58.41 O +HETATM 4051 O HOH 153 41.226 33.622 20.577 1.00 51.59 O +HETATM 4052 O HOH 154 36.543 -3.372 -2.311 1.00 48.65 O +HETATM 4053 O HOH 155 32.418 -2.000 3.765 1.00 42.93 O +HETATM 4054 O HOH 156 42.673 36.625 -12.189 1.00 48.57 O +HETATM 4055 O HOH 157 36.403 4.207 -22.109 1.00 50.08 O +HETATM 4056 O HOH 158 33.692 32.383 -27.463 1.00 36.36 O +HETATM 4057 O HOH 159 39.630 4.195 -27.564 1.00 60.75 O +HETATM 4058 O HOH 160 23.770 18.978 6.383 1.00 36.71 O +HETATM 4059 O HOH 161 48.882 31.040 -26.703 1.00 49.49 O +HETATM 4060 O HOH 162 23.935 29.388 -9.460 1.00 41.36 O +HETATM 4061 O HOH 163 12.521 1.143 -8.052 1.00 43.98 O +HETATM 4062 O HOH 164 51.716 20.160 16.918 1.00 46.22 O +HETATM 4063 O HOH 165 47.135 19.253 -28.760 1.00 44.46 O +HETATM 4064 O HOH 166 54.841 20.736 14.229 1.00 58.64 O +HETATM 4065 O HOH 167 18.186 11.523 -25.891 1.00 44.75 O +HETATM 4066 O HOH 168 14.486 13.039 -24.282 1.00 40.34 O +HETATM 4067 O HOH 169 44.203 -3.996 5.607 1.00 47.98 O +HETATM 4068 O HOH 170 50.677 11.974 -9.680 1.00 52.68 O +HETATM 4069 O HOH 171 47.797 28.173 -20.781 1.00 54.14 O +HETATM 4070 O HOH 172 33.316 2.725 18.542 1.00 53.28 O +HETATM 4071 O HOH 173 13.876 4.213 -5.470 1.00 60.80 O +HETATM 4072 O HOH 174 32.216 -4.397 -4.529 1.00 58.14 O +HETATM 4073 O HOH 175 52.734 24.035 -4.031 1.00 47.96 O +HETATM 4074 O HOH 176 15.344 12.481 -2.975 1.00 53.17 O +HETATM 4075 O HOH 177 4.642 14.803 -15.712 1.00 55.88 O +HETATM 4076 O HOH 178 53.361 32.445 -1.390 1.00 65.80 O +HETATM 4077 O HOH 179 55.153 24.589 0.312 1.00 52.99 O +HETATM 4078 O HOH 180 53.987 28.149 -14.873 1.00 56.91 O +HETATM 4079 O HOH 181 47.010 22.251 -28.196 1.00 49.93 O +HETATM 4080 O HOH 182 51.141 -4.419 9.046 1.00 55.11 O +HETATM 4081 O HOH 183 48.231 14.879 -31.033 1.00 45.35 O +HETATM 4082 O HOH 184 49.687 14.908 -20.297 1.00 41.63 O +HETATM 4083 O HOH 185 20.501 41.352 -25.399 1.00 53.79 O +HETATM 4084 O HOH 186 45.542 10.776 -9.135 1.00 57.84 O +HETATM 4085 O HOH 187 36.902 42.062 -20.286 1.00 62.58 O +HETATM 4086 O HOH 188 21.993 19.027 -0.648 1.00 43.35 O +HETATM 4087 O HOH 189 29.205 10.970 -21.560 1.00 20.75 O +HETATM 4088 O HOH 190 21.676 27.661 -10.145 1.00 21.19 O +HETATM 4089 O HOH 191 41.359 30.297 4.277 1.00 26.56 O +HETATM 4090 O HOH 192 15.384 17.954 -26.041 1.00 20.23 O +HETATM 4091 O HOH 193 32.748 32.078 -8.385 1.00 31.35 O +HETATM 4092 O HOH 194 22.608 16.693 7.466 1.00 17.20 O +HETATM 4093 O HOH 195 34.721 2.837 -30.023 1.00 48.29 O +HETATM 4094 O HOH 196 49.890 17.074 10.321 1.00 21.53 O +HETATM 4095 O HOH 197 49.774 18.911 -6.201 1.00 27.76 O +HETATM 4096 O HOH 198 31.368 16.167 -17.472 1.00 25.97 O +HETATM 4097 O HOH 199 20.826 19.978 -4.023 1.00 46.00 O +HETATM 4098 O HOH 200 32.796 22.117 0.308 1.00 28.45 O +HETATM 4099 O HOH 201 34.870 -0.018 16.271 1.00 45.47 O +HETATM 4100 O HOH 202 13.605 12.457 -5.987 1.00 32.47 O +HETATM 4101 O HOH 203 34.485 9.919 -6.132 1.00 70.24 O +HETATM 4102 O HOH 204 46.062 6.720 -24.770 1.00 40.28 O +HETATM 4103 O HOH 205 53.699 23.319 14.120 1.00 42.47 O +HETATM 4104 O HOH 206 38.197 4.587 -18.653 1.00 40.45 O +HETATM 4105 O HOH 207 48.703 34.708 15.118 1.00 46.97 O +HETATM 4106 O HOH 208 8.111 14.045 -17.652 1.00 35.55 O +HETATM 4107 O HOH 209 50.580 18.971 4.324 1.00 38.26 O +HETATM 4108 O HOH 210 43.819 3.383 -4.772 1.00 41.40 O +HETATM 4109 O HOH 211 21.041 4.410 -5.173 1.00 48.99 O +HETATM 4110 O HOH 212 21.356 22.278 -5.782 1.00 50.60 O +HETATM 4111 O HOH 213 50.337 19.868 -31.069 1.00 44.80 O +HETATM 4112 O HOH 214 49.624 19.505 -18.962 1.00 45.28 O +HETATM 4113 O HOH 215 45.103 23.956 -28.707 1.00 49.43 O +HETATM 4114 O HOH 216 25.481 20.919 6.446 1.00 41.29 O +HETATM 4115 O HOH 217 48.361 31.994 16.407 1.00 44.71 O +HETATM 4116 O HOH 218 29.994 21.947 4.349 1.00 44.05 O +HETATM 4117 O HOH 219 37.679 42.114 9.353 1.00 48.41 O +HETATM 4118 O HOH 220 29.883 29.286 -4.375 1.00 54.99 O +HETATM 4119 O HOH 221 56.465 19.859 -11.261 1.00 51.39 O +HETATM 4120 O HOH 222 55.195 9.933 -1.180 1.00 43.03 O +HETATM 4121 O HOH 223 43.627 5.752 -28.790 1.00 44.01 O +HETATM 4122 O HOH 224 38.462 -1.254 -2.780 1.00 50.99 O +HETATM 4123 O HOH 225 11.842 19.327 -19.073 1.00 34.28 O +HETATM 4124 O HOH 226 30.476 17.902 4.752 1.00 66.29 O +HETATM 4125 O HOH 227 50.603 17.275 -31.113 1.00 36.28 O +HETATM 4126 O HOH 228 36.260 31.389 13.867 1.00 70.52 O +HETATM 4127 O HOH 229 53.532 27.168 -7.534 1.00 50.97 O +HETATM 4128 O HOH 230 26.416 40.628 -20.611 1.00 52.07 O +HETATM 4129 O HOH 231 35.603 35.812 -23.273 1.00 43.18 O +HETATM 4130 O HOH 232 26.914 2.517 -12.072 1.00 53.93 O +HETATM 4131 O HOH 233 57.874 16.678 14.312 1.00 47.01 O +HETATM 4132 O HOH 234 12.692 24.646 -24.970 1.00 52.56 O +HETATM 4133 O HOH 235 57.861 14.175 15.805 1.00 47.79 O +HETATM 4134 O HOH 236 39.014 32.187 -29.538 1.00 52.35 O +HETATM 4135 O HOH 237 28.477 8.313 -20.295 1.00 55.11 O +HETATM 4136 O HOH 238 17.285 1.628 -10.309 1.00 50.41 O +HETATM 4137 O HOH 239 48.460 1.898 -5.095 1.00 47.94 O +HETATM 4138 O HOH 240 18.609 43.085 -32.183 1.00 39.53 O +HETATM 4139 O HOH 241 33.838 38.651 -21.527 1.00 40.58 O +HETATM 4140 O HOH 242 14.985 20.006 -29.102 1.00 52.44 O +CONECT 1878 1879 1880 1881 1900 +CONECT 1879 1878 +CONECT 1880 1878 +CONECT 1881 1878 1882 +CONECT 1882 1881 1883 +CONECT 1883 1882 1884 1885 +CONECT 1884 1883 1889 +CONECT 1885 1883 1886 1887 +CONECT 1886 1885 +CONECT 1887 1885 1888 1889 +CONECT 1888 1887 +CONECT 1889 1884 1887 1890 +CONECT 1890 1889 1891 1899 +CONECT 1891 1890 1892 +CONECT 1892 1891 1893 +CONECT 1893 1892 1894 1899 +CONECT 1894 1893 1895 1896 +CONECT 1895 1894 +CONECT 1896 1894 1897 +CONECT 1897 1896 1898 +CONECT 1898 1897 1899 +CONECT 1899 1890 1893 1898 +CONECT 1900 1878 1901 +CONECT 1901 1900 1902 1903 1904 +CONECT 1902 1901 +CONECT 1903 1901 +CONECT 1904 1901 1905 +CONECT 1905 1904 1906 +CONECT 1906 1905 1907 1908 +CONECT 1907 1906 1912 +CONECT 1908 1906 1909 1910 +CONECT 1909 1908 +CONECT 1910 1908 1911 1912 +CONECT 1911 1910 +CONECT 1912 1907 1910 1913 +CONECT 1913 1912 1914 1921 +CONECT 1914 1913 1915 +CONECT 1915 1914 1916 1919 +CONECT 1916 1915 1917 1918 +CONECT 1917 1916 +CONECT 1918 1916 +CONECT 1919 1915 1920 +CONECT 1920 1919 1921 +CONECT 1921 1913 1920 +CONECT 1922 1923 1933 +CONECT 1923 1922 1924 +CONECT 1924 1923 1925 1926 +CONECT 1925 1924 +CONECT 1926 1924 1927 +CONECT 1927 1926 1928 1933 +CONECT 1928 1927 1929 +CONECT 1929 1928 1930 1931 +CONECT 1930 1929 +CONECT 1931 1929 1932 1937 +CONECT 1932 1931 1933 1934 +CONECT 1933 1922 1927 1932 1942 +CONECT 1934 1932 1935 +CONECT 1935 1934 1936 +CONECT 1936 1935 1937 1940 1941 +CONECT 1937 1931 1936 1938 +CONECT 1938 1937 1939 +CONECT 1939 1938 1940 +CONECT 1940 1936 1939 1943 +CONECT 1941 1936 +CONECT 1942 1933 +CONECT 1943 1940 1944 1945 +CONECT 1944 1943 +CONECT 1945 1943 1946 +CONECT 1946 1945 1947 +CONECT 1947 1946 1948 1949 +CONECT 1948 1947 +CONECT 1949 1947 +CONECT 3827 3828 3829 3830 3849 +CONECT 3828 3827 +CONECT 3829 3827 +CONECT 3830 3827 3831 +CONECT 3831 3830 3832 +CONECT 3832 3831 3833 3834 +CONECT 3833 3832 3838 +CONECT 3834 3832 3835 3836 +CONECT 3835 3834 +CONECT 3836 3834 3837 3838 +CONECT 3837 3836 +CONECT 3838 3833 3836 3839 +CONECT 3839 3838 3840 3848 +CONECT 3840 3839 3841 +CONECT 3841 3840 3842 +CONECT 3842 3841 3843 3848 +CONECT 3843 3842 3844 3845 +CONECT 3844 3843 +CONECT 3845 3843 3846 +CONECT 3846 3845 3847 +CONECT 3847 3846 3848 +CONECT 3848 3839 3842 3847 +CONECT 3849 3827 3850 +CONECT 3850 3849 3851 3852 3853 +CONECT 3851 3850 +CONECT 3852 3850 +CONECT 3853 3850 3854 +CONECT 3854 3853 3855 +CONECT 3855 3854 3856 3857 +CONECT 3856 3855 3861 +CONECT 3857 3855 3858 3859 +CONECT 3858 3857 +CONECT 3859 3857 3860 3861 +CONECT 3860 3859 +CONECT 3861 3856 3859 3862 +CONECT 3862 3861 3863 3870 +CONECT 3863 3862 3864 +CONECT 3864 3863 3865 3868 +CONECT 3865 3864 3866 3867 +CONECT 3866 3865 +CONECT 3867 3865 +CONECT 3868 3864 3869 +CONECT 3869 3868 3870 +CONECT 3870 3862 3869 +CONECT 3871 3872 3882 +CONECT 3872 3871 3873 +CONECT 3873 3872 3874 3875 +CONECT 3874 3873 +CONECT 3875 3873 3876 +CONECT 3876 3875 3877 3882 +CONECT 3877 3876 3878 +CONECT 3878 3877 3879 3880 +CONECT 3879 3878 +CONECT 3880 3878 3881 3886 +CONECT 3881 3880 3882 3883 +CONECT 3882 3871 3876 3881 3891 +CONECT 3883 3881 3884 +CONECT 3884 3883 3885 +CONECT 3885 3884 3886 3889 3890 +CONECT 3886 3880 3885 3887 +CONECT 3887 3886 3888 +CONECT 3888 3887 3889 +CONECT 3889 3885 3888 3892 +CONECT 3890 3885 +CONECT 3891 3882 +CONECT 3892 3889 3893 3894 +CONECT 3893 3892 +CONECT 3894 3892 3895 +CONECT 3895 3894 3896 +CONECT 3896 3895 3897 3898 +CONECT 3897 3896 +CONECT 3898 3896 +MASTER 258 0 4 16 14 0 0 9 4138 2 144 40 +END diff --git a/pdb1mjh.pdb b/pdb1mjh.pdb new file mode 100644 index 0000000..a8f0144 --- /dev/null +++ b/pdb1mjh.pdb @@ -0,0 +1,3059 @@ +HEADER HYPOTHETICAL PROTEIN 04-NOV-98 1MJH +TITLE STRUCTURE-BASED ASSIGNMENT OF THE BIOCHEMICAL FUNCTION OF +TITLE 2 HYPOTHETICAL PROTEIN MJ0577: A TEST CASE OF STRUCTURAL +TITLE 3 GENOMICS +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: ATP-BINDING DOMAIN OF PROTEIN MJ0577; +COMPND 3 CHAIN: A, B; +COMPND 4 FRAGMENT: ATP-BINDING DOMAIN; +COMPND 5 ENGINEERED: YES; +COMPND 6 BIOLOGICAL_UNIT: DIMER; +COMPND 7 OTHER_DETAILS: COMPLEXED WITH ADENOSINE-5'-TRIPHOSPHATE +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCOCCUS JANNASCHII; +SOURCE 3 ORGANISM_COMMON: BACTERIA; +SOURCE 4 CELLULAR_LOCATION: CYTOPLASM; +SOURCE 5 GENE: MJ0577; +SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; +SOURCE 7 EXPRESSION_SYSTEM_COMMON: BACTERIA; +SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET-23A; +SOURCE 9 OTHER_DETAILS: RECENTLY SEQUENCED HYPERTHERMOPHILE +KEYWDS HYPOTHETICAL PROTEIN, STRUCTURAL GENOMICS, FUNCTIONAL +KEYWDS 2 ASSIGNMENT, ATP BINDING PROTEIN +EXPDTA X-RAY DIFFRACTION +AUTHOR T.I.ZAREMBINSKI,L.-W.HUNG,H.J.MUELLER-DIECKMANN,K.-K.KIM, +AUTHOR 2 H.YOKOTA,R.KIM,S.-H.KIM +REVDAT 4 20-MAY-99 1MJH 1 SEQADV +REVDAT 3 14-MAY-99 1MJH 1 SEQRES DBREF +REVDAT 2 12-APR-99 1MJH 1 JRNL +REVDAT 1 23-DEC-98 1MJH 0 +JRNL AUTH T.I.ZAREMBINSKI,L.-W.HUNG,H.J.MUELLER-DIECKMANN, +JRNL AUTH 2 K.-K.KIM,H.YOKOTA,R.KIM,S.-H.KIM +JRNL TITL STRUCTURE-BASED ASSIGNMENT OF THE BIOCHEMICAL +JRNL TITL 2 FUNCTION OF HYPOTHETICAL PROTEIN: A TEST CASE OF +JRNL TITL 3 STRUCTURAL GENOMICS +JRNL REF PROC.NAT.ACAD.SCI.USA V. 95 15189 1998 +JRNL REFN ASTM PNASA6 US ISSN 0027-8424 0040 +REMARK 1 +REMARK 2 +REMARK 2 RESOLUTION. 1.70 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : REFMAC +REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.7 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.0 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.0 +REMARK 3 COMPLETENESS FOR RANGE (%) : 97.3 +REMARK 3 NUMBER OF REFLECTIONS : 37801 +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) : NULL +REMARK 3 R VALUE (WORKING SET) : 0.21 +REMARK 3 FREE R VALUE : 0.254 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.0 +REMARK 3 FREE R VALUE TEST SET COUNT : 3771 +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 2297 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 64 +REMARK 3 SOLVENT ATOMS : 284 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 30.1 +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 OVERALL COORDINATE ERROR. +REMARK 3 ESU BASED ON R VALUE (A): NULL +REMARK 3 ESU BASED ON FREE R VALUE (A): NULL +REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): NULL +REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. +REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA +REMARK 3 BOND LENGTH (A) : 0.016 ; NULL +REMARK 3 ANGLE DISTANCE (A) : 0.03 ; NULL +REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : NULL ; NULL +REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL +REMARK 3 +REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL +REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL +REMARK 3 +REMARK 3 NON-BONDED CONTACT RESTRAINTS. +REMARK 3 SINGLE TORSION (A) : NULL ; NULL +REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL +REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL +REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL +REMARK 3 +REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS. +REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL +REMARK 3 PLANAR (DEGREES) : NULL ; NULL +REMARK 3 STAGGERED (DEGREES) : NULL ; NULL +REMARK 3 TRANSVERSE (DEGREES) : NULL ; NULL +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 OTHER REFINEMENT REMARKS: REFINEMENT WAS BEGUN WITH CNS +REMARK 3 AND FINAL REFINEMENT WITH REFMAC AND ARP +REMARK 4 +REMARK 4 1MJH COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 +REMARK 7 +REMARK 7 LOOP RESIDUES 49-65, 1049-1064 AND RESIDUES 1-2, 1001-1002 +REMARK 7 ARE DISORDERED. THE SIDE CHAIN OF SER 1065 CANNOT BE SEEN; +REMARK 7 HENCE, THE COORDINATES OF ITS SIDE CHAIN ARE NOT INCLUDED +REMARK 7 IN THE PDB FILE +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-NOV-1998. +REMARK 100 THE RCSB ID CODE IS RCSB000081. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 15-MAR-1998 +REMARK 200 TEMPERATURE (KELVIN) : 100.0 +REMARK 200 PH : 7.0 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : OTHER +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 0.9683, 0.9799, 0.9806, +REMARK 200 1.000 +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : CCD +REMARK 200 DETECTOR MANUFACTURER : NULL +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO +REMARK 200 DATA SCALING SOFTWARE : SCALEPACK +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 38706 +REMARK 200 RESOLUTION RANGE HIGH (A) : 1.7 +REMARK 200 RESOLUTION RANGE LOW (A) : 20.0 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 98.0 +REMARK 200 DATA REDUNDANCY : 7.5 +REMARK 200 R MERGE (I) : NULL +REMARK 200 R SYM (I) : 0.049 +REMARK 200 FOR THE DATA SET : NULL +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.7 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL +REMARK 200 COMPLETENESS FOR SHELL (%) : 85.4 +REMARK 200 DATA REDUNDANCY IN SHELL : NULL +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : 0.0249 +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: MAD +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD +REMARK 200 SOFTWARE USED: SOLVE +REMARK 200 STARTING MODEL: NULL +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): NULL +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: NULL +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,-Y,Z +REMARK 290 3555 1/2-X,1/2+Y,-Z +REMARK 290 4555 1/2+X,1/2-Y,-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 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 47.76500 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 48.04000 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 47.76500 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 48.04000 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 MET A 1 +REMARK 465 SER A 2 +REMARK 465 LYS A 49 +REMARK 465 ARG A 50 +REMARK 465 ASP A 51 +REMARK 465 ILE A 52 +REMARK 465 PHE A 53 +REMARK 465 SER A 54 +REMARK 465 LEU A 55 +REMARK 465 LEU A 56 +REMARK 465 LEU A 57 +REMARK 465 GLY A 58 +REMARK 465 VAL A 59 +REMARK 465 ALA A 60 +REMARK 465 GLY A 61 +REMARK 465 LEU A 62 +REMARK 465 ASN A 63 +REMARK 465 LYS A 64 +REMARK 465 SER A 65 +REMARK 465 MET B 1001 +REMARK 465 SER B 1002 +REMARK 465 LYS B 1049 +REMARK 465 ARG B 1050 +REMARK 465 ASP B 1051 +REMARK 465 ILE B 1052 +REMARK 465 PHE B 1053 +REMARK 465 SER B 1054 +REMARK 465 LEU B 1055 +REMARK 465 LEU B 1056 +REMARK 465 LEU B 1057 +REMARK 465 GLY B 1058 +REMARK 465 VAL B 1059 +REMARK 465 ALA B 1060 +REMARK 465 GLY B 1061 +REMARK 465 LEU B 1062 +REMARK 465 ASN B 1063 +REMARK 465 LYS B 1064 +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 B1065 OG +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 4*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 THR A 30 C - N - CA ANGL. DEV. = 10.0 DEGREES +REMARK 600 +REMARK 600 HETEROGEN +REMARK 600 THERE ARE TWO ATPS (2001, 3001) PER DIMER +REMARK 600 +REMARK 600 THERE ARE TWO MNS (4001, 4002) PER DIMER +REMARK 600 +DBREF 1MJH A 1 163 SWS Q57997 Y577_METJA 1 163 +DBREF 1MJH B 1 163 SWS Q57997 Y577_METJA 1 163 +SEQRES 1 A 162 MET SER VAL MET TYR LYS LYS ILE LEU TYR PRO THR ASP +SEQRES 2 A 162 PHE SER GLU THR ALA GLU ILE ALA LEU LYS HIS VAL LYS +SEQRES 3 A 162 ALA PHE LYS THR LEU LYS ALA GLU GLU VAL ILE LEU LEU +SEQRES 4 A 162 HIS VAL ILE ASP GLU ARG GLU ILE LYS LYS ARG ASP ILE +SEQRES 5 A 162 PHE SER LEU LEU LEU GLY VAL ALA GLY LEU ASN LYS SER +SEQRES 6 A 162 VAL GLU GLU PHE GLU ASN GLU LEU LYS ASN LYS LEU THR +SEQRES 7 A 162 GLU GLU ALA LYS ASN LYS MET GLU ASN ILE LYS LYS GLU +SEQRES 8 A 162 LEU GLU ASP VAL GLY PHE LYS VAL LYS ASP ILE ILE VAL +SEQRES 9 A 162 VAL GLY ILE PRO HIS GLU GLU ILE VAL LYS ILE ALA GLU +SEQRES 10 A 162 ASP GLU GLY VAL ASP ILE ILE ILE MET GLY SER HIS GLY +SEQRES 11 A 162 LYS THR ASN LEU LYS GLU ILE LEU LEU GLY SER VAL THR +SEQRES 12 A 162 GLU ASN VAL ILE LYS LYS SER ASN LYS PRO VAL LEU VAL +SEQRES 13 A 162 VAL LYS ARG LYS ASN SER +SEQRES 1 B 162 MET SER VAL MET TYR LYS LYS ILE LEU TYR PRO THR ASP +SEQRES 2 B 162 PHE SER GLU THR ALA GLU ILE ALA LEU LYS HIS VAL LYS +SEQRES 3 B 162 ALA PHE LYS THR LEU LYS ALA GLU GLU VAL ILE LEU LEU +SEQRES 4 B 162 HIS VAL ILE ASP GLU ARG GLU ILE LYS LYS ARG ASP ILE +SEQRES 5 B 162 PHE SER LEU LEU LEU GLY VAL ALA GLY LEU ASN LYS SER +SEQRES 6 B 162 VAL GLU GLU PHE GLU ASN GLU LEU LYS ASN LYS LEU THR +SEQRES 7 B 162 GLU GLU ALA LYS ASN LYS MET GLU ASN ILE LYS LYS GLU +SEQRES 8 B 162 LEU GLU ASP VAL GLY PHE LYS VAL LYS ASP ILE ILE VAL +SEQRES 9 B 162 VAL GLY ILE PRO HIS GLU GLU ILE VAL LYS ILE ALA GLU +SEQRES 10 B 162 ASP GLU GLY VAL ASP ILE ILE ILE MET GLY SER HIS GLY +SEQRES 11 B 162 LYS THR ASN LEU LYS GLU ILE LEU LEU GLY SER VAL THR +SEQRES 12 B 162 GLU ASN VAL ILE LYS LYS SER ASN LYS PRO VAL LEU VAL +SEQRES 13 B 162 VAL LYS ARG LYS ASN SER +HET MN 4001 1 +HET MN 4002 1 +HET ATP 2001 31 +HET ATP 3001 31 +HETNAM MN MANGANESE (II) ION +HETNAM ATP ADENOSINE-5'-TRIPHOSPHATE +FORMUL 3 MN 2(MN1 2+) +FORMUL 5 ATP 2(C10 H16 N5 O13 P3) +FORMUL 7 HOH *284(H2 O1) +HELIX 1 1 GLU A 16 PHE A 28 1 13 +HELIX 2 2 GLU A 44 GLU A 46 5 3 +HELIX 3 3 GLU A 67 VAL A 95 1 29 +HELIX 4 4 PRO A 108 ASP A 118 1 11 +HELIX 5 5 SER A 141 LYS A 149 1 9 +HELIX 6 6 GLU B 1016 PHE B 1028 1 13 +HELIX 7 7 GLU B 1044 ILE B 1047 1 4 +HELIX 8 8 VAL B 1066 VAL B 1095 1 30 +HELIX 9 9 PRO B 1108 ASP B 1118 1 11 +HELIX 10 10 SER B 1141 LYS B 1149 1 9 +SHEET 1 A 3 LYS A 7 PRO A 11 0 +SHEET 2 A 3 GLU A 35 ASP A 43 1 N GLU A 35 O ILE A 8 +SHEET 3 A 3 LYS A 98 GLY A 106 1 N LYS A 98 O VAL A 36 +SHEET 1 B 4 ILE A 124 GLY A 127 0 +SHEET 2 B 4 VAL A 154 VAL A 157 1 N LEU A 155 O ILE A 124 +SHEET 3 B 4 VAL B1154 VAL B1157 -1 N VAL B1156 O VAL A 154 +SHEET 4 B 4 ILE B1124 GLY B1127 1 N ILE B1124 O LEU B1155 +SHEET 1 C 3 LYS B1007 PRO B1011 0 +SHEET 2 C 3 GLU B1035 ASP B1043 1 N GLU B1035 O ILE B1008 +SHEET 3 C 3 LYS B1098 GLY B1106 1 N LYS B1098 O VAL B1036 +CRYST1 95.530 96.080 37.500 90.00 90.00 90.00 P 21 21 2 4 +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 0.010468 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.010408 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.026667 0.00000 +ATOM 1 N VAL A 3 28.054 -9.370 16.846 1.00 32.99 N +ATOM 2 CA VAL A 3 27.701 -8.036 17.425 1.00 32.30 C +ATOM 3 C VAL A 3 28.937 -7.294 17.890 1.00 33.27 C +ATOM 4 O VAL A 3 29.738 -7.926 18.586 1.00 33.48 O +ATOM 5 CB VAL A 3 26.767 -8.297 18.628 1.00 27.55 C +ATOM 6 CG1 VAL A 3 26.512 -7.014 19.388 1.00 26.72 C +ATOM 7 CG2 VAL A 3 25.475 -8.921 18.090 1.00 27.93 C +ATOM 8 N MET A 4 29.120 -6.014 17.535 1.00 28.25 N +ATOM 9 CA MET A 4 30.194 -5.203 18.060 1.00 28.34 C +ATOM 10 C MET A 4 29.649 -3.813 18.420 1.00 27.20 C +ATOM 11 O MET A 4 29.072 -3.161 17.516 1.00 30.41 O +ATOM 12 CB MET A 4 31.335 -4.941 17.044 1.00 35.55 C +ATOM 13 CG MET A 4 31.611 -6.049 16.050 1.00 45.67 C +ATOM 14 SD MET A 4 33.196 -5.874 15.170 1.00 42.73 S +ATOM 15 CE MET A 4 34.294 -6.234 16.542 1.00 47.70 C +ATOM 16 N TYR A 5 29.838 -3.322 19.634 1.00 25.05 N +ATOM 17 CA TYR A 5 29.338 -1.999 19.980 1.00 21.42 C +ATOM 18 C TYR A 5 30.352 -0.899 19.680 1.00 24.84 C +ATOM 19 O TYR A 5 30.968 -0.371 20.601 1.00 30.55 O +ATOM 20 CB TYR A 5 28.993 -2.005 21.487 1.00 21.83 C +ATOM 21 CG TYR A 5 28.030 -3.124 21.842 1.00 21.64 C +ATOM 22 CD1 TYR A 5 26.752 -3.174 21.294 1.00 21.35 C +ATOM 23 CD2 TYR A 5 28.403 -4.147 22.711 1.00 21.27 C +ATOM 24 CE1 TYR A 5 25.865 -4.217 21.588 1.00 21.68 C +ATOM 25 CE2 TYR A 5 27.511 -5.170 23.015 1.00 22.13 C +ATOM 26 CZ TYR A 5 26.244 -5.208 22.452 1.00 21.14 C +ATOM 27 OH TYR A 5 25.407 -6.248 22.800 1.00 23.35 O +ATOM 28 N LYS A 6 30.494 -0.582 18.383 1.00 25.74 N +ATOM 29 CA LYS A 6 31.494 0.447 18.035 1.00 26.75 C +ATOM 30 C LYS A 6 30.932 1.839 18.096 1.00 26.72 C +ATOM 31 O LYS A 6 31.622 2.816 18.427 1.00 26.08 O +ATOM 32 CB LYS A 6 31.956 0.134 16.587 1.00 27.52 C +ATOM 33 CG LYS A 6 32.670 -1.211 16.468 1.00 34.04 C +ATOM 34 CD LYS A 6 33.542 -1.261 15.200 1.00 46.46 C +ATOM 35 CE LYS A 6 34.324 -2.570 15.150 1.00 53.79 C +ATOM 36 NZ LYS A 6 35.112 -2.739 13.895 1.00 60.18 N +ATOM 37 N LYS A 7 29.615 1.947 17.796 1.00 23.41 N +ATOM 38 CA LYS A 7 28.988 3.272 17.737 1.00 20.58 C +ATOM 39 C LYS A 7 27.694 3.279 18.564 1.00 19.74 C +ATOM 40 O LYS A 7 26.896 2.358 18.378 1.00 20.01 O +ATOM 41 CB LYS A 7 28.686 3.644 16.274 1.00 23.88 C +ATOM 42 CG LYS A 7 28.116 5.048 16.141 1.00 26.25 C +ATOM 43 CD LYS A 7 27.733 5.257 14.657 1.00 30.02 C +ATOM 44 CE LYS A 7 29.003 5.459 13.853 1.00 29.83 C +ATOM 45 NZ LYS A 7 28.737 5.715 12.381 1.00 29.50 N +ATOM 46 N ILE A 8 27.666 4.167 19.531 1.00 19.44 N +ATOM 47 CA ILE A 8 26.527 4.253 20.457 1.00 19.60 C +ATOM 48 C ILE A 8 25.730 5.532 20.243 1.00 23.36 C +ATOM 49 O ILE A 8 26.282 6.639 20.139 1.00 22.68 O +ATOM 50 CB ILE A 8 27.143 4.297 21.894 1.00 20.37 C +ATOM 51 CG1 ILE A 8 27.881 2.989 22.222 1.00 21.42 C +ATOM 52 CG2 ILE A 8 26.015 4.589 22.875 1.00 22.29 C +ATOM 53 CD1 ILE A 8 28.820 3.208 23.427 1.00 25.08 C +ATOM 54 N LEU A 9 24.367 5.391 20.287 1.00 19.74 N +ATOM 55 CA LEU A 9 23.571 6.628 20.280 1.00 18.71 C +ATOM 56 C LEU A 9 23.141 6.877 21.722 1.00 19.02 C +ATOM 57 O LEU A 9 22.611 5.977 22.397 1.00 20.10 O +ATOM 58 CB LEU A 9 22.305 6.557 19.393 1.00 17.40 C +ATOM 59 CG LEU A 9 21.288 7.686 19.632 1.00 17.27 C +ATOM 60 CD1 LEU A 9 21.905 8.985 19.051 1.00 21.79 C +ATOM 61 CD2 LEU A 9 20.028 7.357 18.799 1.00 19.25 C +ATOM 62 N TYR A 10 23.567 8.057 22.224 1.00 16.73 N +ATOM 63 CA TYR A 10 23.174 8.432 23.580 1.00 18.31 C +ATOM 64 C TYR A 10 22.289 9.674 23.533 1.00 18.98 C +ATOM 65 O TYR A 10 22.748 10.811 23.374 1.00 20.71 O +ATOM 66 CB TYR A 10 24.438 8.679 24.435 1.00 19.39 C +ATOM 67 CG TYR A 10 24.119 9.298 25.786 1.00 20.60 C +ATOM 68 CD1 TYR A 10 23.167 8.781 26.628 1.00 20.01 C +ATOM 69 CD2 TYR A 10 24.785 10.442 26.218 1.00 26.39 C +ATOM 70 CE1 TYR A 10 22.874 9.331 27.866 1.00 19.82 C +ATOM 71 CE2 TYR A 10 24.506 11.009 27.452 1.00 24.51 C +ATOM 72 CZ TYR A 10 23.548 10.485 28.260 1.00 21.79 C +ATOM 73 OH TYR A 10 23.281 11.073 29.484 1.00 23.13 O +ATOM 74 N PRO A 11 20.977 9.477 23.525 1.00 19.23 N +ATOM 75 CA PRO A 11 20.028 10.612 23.523 1.00 18.82 C +ATOM 76 C PRO A 11 19.774 11.079 24.945 1.00 20.75 C +ATOM 77 O PRO A 11 19.486 10.308 25.888 1.00 20.23 O +ATOM 78 CB PRO A 11 18.799 9.989 22.839 1.00 20.46 C +ATOM 79 CG PRO A 11 18.792 8.594 23.382 1.00 20.30 C +ATOM 80 CD PRO A 11 20.242 8.184 23.549 1.00 19.18 C +ATOM 81 N THR A 12 20.051 12.380 25.172 1.00 18.90 N +ATOM 82 CA THR A 12 19.849 12.943 26.503 1.00 19.90 C +ATOM 83 C THR A 12 18.883 14.107 26.560 1.00 22.67 C +ATOM 84 O THR A 12 18.893 14.946 25.662 1.00 19.96 O +ATOM 85 CB THR A 12 21.197 13.380 27.147 1.00 23.89 C +ATOM 86 OG1 THR A 12 20.893 13.962 28.420 1.00 22.25 O +ATOM 87 CG2 THR A 12 21.996 14.329 26.289 1.00 21.15 C +ATOM 88 N ASP A 13 18.090 14.161 27.606 1.00 21.58 N +ATOM 89 CA ASP A 13 17.213 15.278 27.924 1.00 21.04 C +ATOM 90 C ASP A 13 17.791 16.023 29.143 1.00 24.53 C +ATOM 91 O ASP A 13 17.052 16.794 29.735 1.00 23.43 O +ATOM 92 CB ASP A 13 15.793 14.806 28.325 1.00 20.53 C +ATOM 93 CG ASP A 13 15.813 13.676 29.374 1.00 20.63 C +ATOM 94 OD1 ASP A 13 16.879 13.323 29.914 1.00 20.25 O +ATOM 95 OD2 ASP A 13 14.681 13.215 29.621 1.00 23.26 O +ATOM 96 N PHE A 14 19.009 15.698 29.516 1.00 22.42 N +ATOM 97 CA PHE A 14 19.705 16.308 30.661 1.00 27.84 C +ATOM 98 C PHE A 14 19.028 16.028 31.984 1.00 27.65 C +ATOM 99 O PHE A 14 19.150 16.763 33.005 1.00 25.29 O +ATOM 100 CB PHE A 14 19.904 17.849 30.498 1.00 25.30 C +ATOM 101 CG PHE A 14 20.334 18.237 29.125 1.00 25.52 C +ATOM 102 CD1 PHE A 14 21.494 17.750 28.539 1.00 21.67 C +ATOM 103 CD2 PHE A 14 19.479 19.095 28.405 1.00 29.26 C +ATOM 104 CE1 PHE A 14 21.817 18.117 27.239 1.00 29.65 C +ATOM 105 CE2 PHE A 14 19.839 19.446 27.106 1.00 24.38 C +ATOM 106 CZ PHE A 14 20.977 18.970 26.535 1.00 24.16 C +ATOM 107 N SER A 15 18.254 14.949 32.074 1.00 23.79 N +ATOM 108 CA SER A 15 17.538 14.571 33.296 1.00 22.29 C +ATOM 109 C SER A 15 18.460 13.766 34.201 1.00 21.63 C +ATOM 110 O SER A 15 19.528 13.288 33.848 1.00 22.36 O +ATOM 111 CB SER A 15 16.290 13.752 32.993 1.00 24.50 C +ATOM 112 OG SER A 15 16.634 12.492 32.408 1.00 22.37 O +ATOM 113 N GLU A 16 17.948 13.550 35.423 1.00 24.81 N +ATOM 114 CA GLU A 16 18.765 12.775 36.374 1.00 25.77 C +ATOM 115 C GLU A 16 18.880 11.320 35.918 1.00 26.44 C +ATOM 116 O GLU A 16 19.971 10.732 36.051 1.00 23.77 O +ATOM 117 CB GLU A 16 18.051 12.837 37.722 1.00 29.53 C +ATOM 118 CG GLU A 16 17.730 14.271 38.131 1.00 44.91 C +ATOM 119 CD GLU A 16 18.964 15.030 38.567 1.00 58.10 C +ATOM 120 OE1 GLU A 16 19.561 14.602 39.582 1.00 67.07 O +ATOM 121 OE2 GLU A 16 19.340 16.034 37.921 1.00 57.37 O +ATOM 122 N THR A 17 17.787 10.840 35.276 1.00 24.19 N +ATOM 123 CA THR A 17 17.917 9.423 34.837 1.00 22.27 C +ATOM 124 C THR A 17 18.820 9.293 33.633 1.00 23.05 C +ATOM 125 O THR A 17 19.699 8.425 33.472 1.00 20.90 O +ATOM 126 CB THR A 17 16.525 8.823 34.529 1.00 26.15 C +ATOM 127 OG1 THR A 17 15.678 8.937 35.685 1.00 22.83 O +ATOM 128 CG2 THR A 17 16.693 7.339 34.155 1.00 19.82 C +ATOM 129 N ALA A 18 18.801 10.295 32.744 1.00 21.53 N +ATOM 130 CA ALA A 18 19.742 10.321 31.612 1.00 21.46 C +ATOM 131 C ALA A 18 21.179 10.360 32.088 1.00 20.01 C +ATOM 132 O ALA A 18 22.124 9.830 31.528 1.00 21.35 O +ATOM 133 CB ALA A 18 19.449 11.552 30.735 1.00 19.98 C +ATOM 134 N GLU A 19 21.400 11.021 33.269 1.00 22.92 N +ATOM 135 CA GLU A 19 22.766 11.084 33.826 1.00 22.27 C +ATOM 136 C GLU A 19 23.286 9.730 34.323 1.00 20.73 C +ATOM 137 O GLU A 19 24.433 9.406 34.166 1.00 22.66 O +ATOM 138 CB GLU A 19 22.700 12.109 34.955 1.00 28.34 C +ATOM 139 CG GLU A 19 23.890 12.218 35.893 1.00 45.29 C +ATOM 140 CD GLU A 19 23.644 13.399 36.846 1.00 57.49 C +ATOM 141 OE1 GLU A 19 22.952 14.351 36.415 1.00 58.27 O +ATOM 142 OE2 GLU A 19 24.121 13.356 37.992 1.00 59.37 O +ATOM 143 N ILE A 20 22.372 8.912 34.821 1.00 24.53 N +ATOM 144 CA ILE A 20 22.669 7.534 35.200 1.00 22.66 C +ATOM 145 C ILE A 20 23.046 6.792 33.914 1.00 22.95 C +ATOM 146 O ILE A 20 24.038 6.088 33.866 1.00 21.35 O +ATOM 147 CB ILE A 20 21.555 6.815 35.924 1.00 24.37 C +ATOM 148 CG1 ILE A 20 21.020 7.635 37.110 1.00 25.26 C +ATOM 149 CG2 ILE A 20 22.070 5.469 36.449 1.00 21.52 C +ATOM 150 CD1 ILE A 20 19.900 6.980 37.856 1.00 29.27 C +ATOM 151 N ALA A 21 22.254 7.046 32.858 1.00 20.07 N +ATOM 152 CA ALA A 21 22.590 6.346 31.602 1.00 23.16 C +ATOM 153 C ALA A 21 23.952 6.704 31.057 1.00 23.20 C +ATOM 154 O ALA A 21 24.638 5.888 30.437 1.00 20.30 O +ATOM 155 CB ALA A 21 21.490 6.559 30.527 1.00 19.61 C +ATOM 156 N LEU A 22 24.429 7.932 31.299 1.00 23.09 N +ATOM 157 CA LEU A 22 25.770 8.332 30.882 1.00 22.94 C +ATOM 158 C LEU A 22 26.877 7.474 31.525 1.00 21.70 C +ATOM 159 O LEU A 22 27.860 7.139 30.838 1.00 23.05 O +ATOM 160 CB LEU A 22 25.995 9.803 31.231 1.00 22.17 C +ATOM 161 CG LEU A 22 27.423 10.292 30.872 1.00 26.13 C +ATOM 162 CD1 LEU A 22 27.778 10.197 29.399 1.00 27.55 C +ATOM 163 CD2 LEU A 22 27.566 11.762 31.318 1.00 29.33 C +ATOM 164 N LYS A 23 26.673 6.979 32.744 1.00 22.63 N +ATOM 165 CA LYS A 23 27.673 6.068 33.328 1.00 24.37 C +ATOM 166 C LYS A 23 27.757 4.774 32.515 1.00 25.44 C +ATOM 167 O LYS A 23 28.842 4.175 32.460 1.00 23.43 O +ATOM 168 CB LYS A 23 27.283 5.697 34.772 1.00 21.01 C +ATOM 169 CG LYS A 23 27.097 6.883 35.692 1.00 29.84 C +ATOM 170 CD LYS A 23 26.450 6.481 37.025 1.00 36.58 C +ATOM 171 CE LYS A 23 26.516 7.659 37.993 1.00 47.69 C +ATOM 172 NZ LYS A 23 26.650 7.226 39.429 1.00 46.09 N +ATOM 173 N HIS A 24 26.597 4.311 32.002 1.00 23.25 N +ATOM 174 CA HIS A 24 26.615 3.089 31.199 1.00 21.89 C +ATOM 175 C HIS A 24 27.283 3.307 29.862 1.00 21.01 C +ATOM 176 O HIS A 24 28.069 2.505 29.357 1.00 20.74 O +ATOM 177 CB HIS A 24 25.148 2.565 31.027 1.00 19.37 C +ATOM 178 CG HIS A 24 24.621 2.064 32.349 1.00 21.71 C +ATOM 179 ND1 HIS A 24 24.590 0.714 32.634 1.00 26.38 N +ATOM 180 CD2 HIS A 24 24.088 2.702 33.420 1.00 21.61 C +ATOM 181 CE1 HIS A 24 24.082 0.524 33.831 1.00 22.55 C +ATOM 182 NE2 HIS A 24 23.756 1.715 34.343 1.00 25.03 N +ATOM 183 N VAL A 25 27.100 4.474 29.200 1.00 21.08 N +ATOM 184 CA VAL A 25 27.825 4.800 28.000 1.00 21.59 C +ATOM 185 C VAL A 25 29.340 4.721 28.228 1.00 22.11 C +ATOM 186 O VAL A 25 30.072 4.072 27.480 1.00 22.63 O +ATOM 187 CB VAL A 25 27.512 6.236 27.466 1.00 20.62 C +ATOM 188 CG1 VAL A 25 28.298 6.504 26.190 1.00 22.69 C +ATOM 189 CG2 VAL A 25 26.019 6.331 27.226 1.00 21.15 C +ATOM 190 N LYS A 26 29.790 5.300 29.351 1.00 23.93 N +ATOM 191 CA LYS A 26 31.227 5.256 29.662 1.00 24.93 C +ATOM 192 C LYS A 26 31.713 3.821 29.946 1.00 24.80 C +ATOM 193 O LYS A 26 32.815 3.458 29.542 1.00 25.19 O +ATOM 194 CB LYS A 26 31.522 6.150 30.876 1.00 26.88 C +ATOM 195 CG LYS A 26 31.202 7.641 30.542 1.00 27.56 C +ATOM 196 CD LYS A 26 31.390 8.454 31.829 1.00 33.82 C +ATOM 197 CE LYS A 26 31.102 9.928 31.608 1.00 35.90 C +ATOM 198 NZ LYS A 26 31.140 10.722 32.874 1.00 39.66 N +ATOM 199 N ALA A 27 30.845 2.998 30.510 1.00 25.30 N +ATOM 200 CA ALA A 27 31.223 1.599 30.766 1.00 25.91 C +ATOM 201 C ALA A 27 31.378 0.820 29.482 1.00 28.37 C +ATOM 202 O ALA A 27 31.967 -0.255 29.404 1.00 25.38 O +ATOM 203 CB ALA A 27 30.213 0.954 31.707 1.00 23.19 C +ATOM 204 N PHE A 28 30.818 1.295 28.343 1.00 24.48 N +ATOM 205 CA PHE A 28 30.997 0.615 27.080 1.00 21.51 C +ATOM 206 C PHE A 28 32.359 0.854 26.493 1.00 23.85 C +ATOM 207 O PHE A 28 32.717 0.149 25.547 1.00 25.13 O +ATOM 208 CB PHE A 28 29.861 0.984 26.075 1.00 20.27 C +ATOM 209 CG PHE A 28 28.674 0.068 26.177 1.00 21.60 C +ATOM 210 CD1 PHE A 28 27.962 -0.115 27.346 1.00 23.30 C +ATOM 211 CD2 PHE A 28 28.278 -0.638 25.036 1.00 22.37 C +ATOM 212 CE1 PHE A 28 26.864 -0.968 27.406 1.00 23.32 C +ATOM 213 CE2 PHE A 28 27.156 -1.491 25.094 1.00 22.69 C +ATOM 214 CZ PHE A 28 26.466 -1.649 26.275 1.00 24.27 C +ATOM 215 N LYS A 29 33.181 1.720 27.112 1.00 26.13 N +ATOM 216 CA LYS A 29 34.476 1.968 26.492 1.00 27.76 C +ATOM 217 C LYS A 29 35.328 0.718 26.731 1.00 34.39 C +ATOM 218 O LYS A 29 35.180 0.037 27.737 1.00 34.99 O +ATOM 219 CB LYS A 29 35.037 3.258 27.106 1.00 34.75 C +ATOM 220 CG LYS A 29 36.354 3.718 26.521 1.00 35.86 C +ATOM 221 CD LYS A 29 36.192 4.315 25.121 1.00 34.14 C +ATOM 222 CE LYS A 29 37.413 3.885 24.299 1.00 43.72 C +ATOM 223 NZ LYS A 29 37.605 4.808 23.156 1.00 53.62 N +ATOM 224 N THR A 30 36.078 0.312 25.739 1.00 33.50 N +ATOM 225 CA THR A 30 37.062 -0.720 25.653 1.00 42.25 C +ATOM 226 C THR A 30 38.404 -0.131 25.169 1.00 45.49 C +ATOM 227 O THR A 30 38.620 1.089 25.138 1.00 46.90 O +ATOM 228 CB THR A 30 36.645 -1.851 24.697 1.00 43.83 C +ATOM 229 OG1 THR A 30 36.463 -1.396 23.341 1.00 42.30 O +ATOM 230 CG2 THR A 30 35.306 -2.454 25.111 1.00 48.56 C +ATOM 231 N LEU A 31 39.258 -0.979 24.610 1.00 50.28 N +ATOM 232 CA LEU A 31 40.538 -0.580 24.046 1.00 50.39 C +ATOM 233 C LEU A 31 40.411 -0.145 22.588 1.00 51.13 C +ATOM 234 O LEU A 31 41.322 0.460 22.007 1.00 49.19 O +ATOM 235 CB LEU A 31 41.533 -1.741 24.135 1.00 57.71 C +ATOM 236 CG LEU A 31 42.096 -2.136 25.495 1.00 61.80 C +ATOM 237 CD1 LEU A 31 42.796 -0.942 26.135 1.00 61.83 C +ATOM 238 CD2 LEU A 31 41.047 -2.676 26.457 1.00 69.03 C +ATOM 239 N LYS A 32 39.271 -0.483 21.985 1.00 47.79 N +ATOM 240 CA LYS A 32 39.059 -0.214 20.569 1.00 46.97 C +ATOM 241 C LYS A 32 38.515 1.191 20.371 1.00 44.32 C +ATOM 242 O LYS A 32 38.114 1.831 21.340 1.00 43.80 O +ATOM 243 CB LYS A 32 38.138 -1.260 19.942 1.00 52.55 C +ATOM 244 CG LYS A 32 38.599 -2.695 20.196 1.00 54.93 C +ATOM 245 CD LYS A 32 39.759 -3.039 19.272 1.00 62.14 C +ATOM 246 CE LYS A 32 40.239 -4.465 19.486 1.00 61.17 C +ATOM 247 NZ LYS A 32 41.186 -4.899 18.421 1.00 66.99 N +ATOM 248 N ALA A 33 38.568 1.676 19.140 1.00 43.31 N +ATOM 249 CA ALA A 33 38.032 2.996 18.826 1.00 45.10 C +ATOM 250 C ALA A 33 36.503 2.946 18.916 1.00 43.29 C +ATOM 251 O ALA A 33 35.882 2.067 18.335 1.00 41.79 O +ATOM 252 CB ALA A 33 38.432 3.485 17.444 1.00 48.57 C +ATOM 253 N GLU A 34 35.934 3.837 19.716 1.00 42.21 N +ATOM 254 CA GLU A 34 34.489 3.850 19.889 1.00 34.14 C +ATOM 255 C GLU A 34 34.023 5.281 19.631 1.00 31.42 C +ATOM 256 O GLU A 34 34.747 6.268 19.846 1.00 28.92 O +ATOM 257 CB GLU A 34 34.009 3.293 21.206 1.00 36.37 C +ATOM 258 CG GLU A 34 34.825 2.337 22.062 1.00 44.73 C +ATOM 259 CD GLU A 34 34.590 0.902 21.630 1.00 61.68 C +ATOM 260 OE1 GLU A 34 34.595 0.702 20.389 1.00 66.02 O +ATOM 261 OE2 GLU A 34 34.393 -0.051 22.416 1.00 48.09 O +ATOM 262 N GLU A 35 32.745 5.369 19.244 1.00 26.14 N +ATOM 263 CA GLU A 35 32.138 6.633 18.907 1.00 23.12 C +ATOM 264 C GLU A 35 30.762 6.797 19.564 1.00 23.68 C +ATOM 265 O GLU A 35 30.093 5.753 19.710 1.00 24.40 O +ATOM 266 CB GLU A 35 31.888 6.606 17.387 1.00 26.23 C +ATOM 267 CG GLU A 35 31.203 7.871 16.881 1.00 34.81 C +ATOM 268 CD GLU A 35 31.365 8.041 15.374 1.00 39.93 C +ATOM 269 OE1 GLU A 35 31.892 7.116 14.718 1.00 38.18 O +ATOM 270 OE2 GLU A 35 30.947 9.124 14.901 1.00 42.25 O +ATOM 271 N VAL A 36 30.485 7.985 20.051 1.00 23.69 N +ATOM 272 CA VAL A 36 29.189 8.271 20.639 1.00 21.94 C +ATOM 273 C VAL A 36 28.539 9.360 19.787 1.00 26.48 C +ATOM 274 O VAL A 36 29.057 10.463 19.485 1.00 24.75 O +ATOM 275 CB VAL A 36 29.234 8.724 22.113 1.00 28.05 C +ATOM 276 CG1 VAL A 36 27.861 9.220 22.614 1.00 22.84 C +ATOM 277 CG2 VAL A 36 29.744 7.628 23.033 1.00 24.39 C +ATOM 278 N ILE A 37 27.302 9.051 19.365 1.00 21.45 N +ATOM 279 CA ILE A 37 26.447 10.108 18.824 1.00 22.54 C +ATOM 280 C ILE A 37 25.688 10.672 20.000 1.00 21.26 C +ATOM 281 O ILE A 37 24.865 9.993 20.661 1.00 22.99 O +ATOM 282 CB ILE A 37 25.460 9.491 17.794 1.00 22.43 C +ATOM 283 CG1 ILE A 37 26.194 8.655 16.776 1.00 25.56 C +ATOM 284 CG2 ILE A 37 24.636 10.641 17.192 1.00 25.65 C +ATOM 285 CD1 ILE A 37 27.233 9.395 15.934 1.00 25.62 C +ATOM 286 N LEU A 38 25.960 11.920 20.385 1.00 21.18 N +ATOM 287 CA LEU A 38 25.359 12.539 21.541 1.00 23.28 C +ATOM 288 C LEU A 38 24.236 13.431 21.039 1.00 28.61 C +ATOM 289 O LEU A 38 24.553 14.330 20.251 1.00 24.21 O +ATOM 290 CB LEU A 38 26.498 13.328 22.260 1.00 22.82 C +ATOM 291 CG LEU A 38 25.988 14.249 23.345 1.00 21.60 C +ATOM 292 CD1 LEU A 38 25.420 13.548 24.591 1.00 19.38 C +ATOM 293 CD2 LEU A 38 27.194 15.143 23.798 1.00 25.04 C +ATOM 294 N LEU A 39 22.987 13.095 21.381 1.00 21.25 N +ATOM 295 CA LEU A 39 21.862 13.805 20.762 1.00 20.97 C +ATOM 296 C LEU A 39 20.899 14.399 21.762 1.00 24.19 C +ATOM 297 O LEU A 39 20.442 13.824 22.773 1.00 21.24 O +ATOM 298 CB LEU A 39 21.114 12.683 19.963 1.00 17.79 C +ATOM 299 CG LEU A 39 19.731 13.079 19.457 1.00 18.62 C +ATOM 300 CD1 LEU A 39 19.813 14.218 18.420 1.00 17.66 C +ATOM 301 CD2 LEU A 39 18.979 11.880 18.858 1.00 19.31 C +ATOM 302 N HIS A 40 20.490 15.651 21.526 1.00 19.66 N +ATOM 303 CA HIS A 40 19.492 16.338 22.271 1.00 17.85 C +ATOM 304 C HIS A 40 18.381 16.862 21.346 1.00 21.69 C +ATOM 305 O HIS A 40 18.750 17.415 20.294 1.00 22.55 O +ATOM 306 CB HIS A 40 19.976 17.534 23.123 1.00 22.33 C +ATOM 307 CG HIS A 40 18.802 18.112 23.856 1.00 23.65 C +ATOM 308 ND1 HIS A 40 18.234 19.353 23.694 1.00 27.09 N +ATOM 309 CD2 HIS A 40 18.067 17.541 24.840 1.00 16.37 C +ATOM 310 CE1 HIS A 40 17.219 19.488 24.519 1.00 17.93 C +ATOM 311 NE2 HIS A 40 17.090 18.371 25.231 1.00 27.83 N +ATOM 312 N VAL A 41 17.145 16.492 21.566 1.00 20.64 N +ATOM 313 CA VAL A 41 16.040 17.001 20.748 1.00 21.20 C +ATOM 314 C VAL A 41 15.305 18.075 21.530 1.00 20.75 C +ATOM 315 O VAL A 41 14.747 17.877 22.613 1.00 22.19 O +ATOM 316 CB VAL A 41 15.008 15.901 20.372 1.00 20.10 C +ATOM 317 CG1 VAL A 41 13.892 16.480 19.471 1.00 22.39 C +ATOM 318 CG2 VAL A 41 15.728 14.748 19.713 1.00 19.77 C +ATOM 319 N ILE A 42 15.151 19.269 20.904 1.00 22.62 N +ATOM 320 CA ILE A 42 14.277 20.294 21.488 1.00 23.41 C +ATOM 321 C ILE A 42 12.847 20.010 21.019 1.00 25.79 C +ATOM 322 O ILE A 42 12.550 20.006 19.838 1.00 24.67 O +ATOM 323 CB ILE A 42 14.695 21.727 21.053 1.00 23.77 C +ATOM 324 CG1 ILE A 42 16.113 21.940 21.590 1.00 25.28 C +ATOM 325 CG2 ILE A 42 13.693 22.754 21.586 1.00 23.82 C +ATOM 326 CD1 ILE A 42 16.803 23.216 21.037 1.00 29.32 C +ATOM 327 N ASP A 43 11.966 19.700 21.987 1.00 24.03 N +ATOM 328 CA ASP A 43 10.644 19.186 21.575 1.00 22.43 C +ATOM 329 C ASP A 43 9.777 20.295 21.007 1.00 27.46 C +ATOM 330 O ASP A 43 9.442 21.273 21.697 1.00 28.61 O +ATOM 331 CB ASP A 43 9.999 18.542 22.799 1.00 24.80 C +ATOM 332 CG ASP A 43 8.662 17.896 22.498 1.00 28.16 C +ATOM 333 OD1 ASP A 43 8.064 18.040 21.411 1.00 29.43 O +ATOM 334 OD2 ASP A 43 8.205 17.176 23.423 1.00 32.38 O +ATOM 335 N GLU A 44 9.455 20.149 19.732 1.00 29.20 N +ATOM 336 CA GLU A 44 8.713 21.205 19.033 1.00 33.74 C +ATOM 337 C GLU A 44 7.310 21.395 19.571 1.00 36.24 C +ATOM 338 O GLU A 44 6.709 22.478 19.456 1.00 38.59 O +ATOM 339 CB GLU A 44 8.600 20.836 17.538 1.00 37.69 C +ATOM 340 CG GLU A 44 7.775 19.560 17.356 1.00 44.56 C +ATOM 341 CD GLU A 44 7.644 19.116 15.918 1.00 39.07 C +ATOM 342 OE1 GLU A 44 8.607 19.260 15.147 1.00 41.46 O +ATOM 343 OE2 GLU A 44 6.578 18.605 15.532 1.00 44.27 O +ATOM 344 N ARG A 45 6.755 20.358 20.183 1.00 38.19 N +ATOM 345 CA ARG A 45 5.419 20.389 20.735 1.00 41.75 C +ATOM 346 C ARG A 45 5.379 21.268 21.980 1.00 44.08 C +ATOM 347 O ARG A 45 4.287 21.710 22.319 1.00 45.89 O +ATOM 348 CB ARG A 45 4.929 18.964 21.047 1.00 39.41 C +ATOM 349 CG ARG A 45 4.995 18.038 19.846 1.00 36.51 C +ATOM 350 CD ARG A 45 4.861 16.573 20.212 1.00 42.36 C +ATOM 351 NE ARG A 45 5.893 16.097 21.123 1.00 39.21 N +ATOM 352 CZ ARG A 45 5.993 14.847 21.570 1.00 43.44 C +ATOM 353 NH1 ARG A 45 5.140 13.893 21.212 1.00 41.45 N +ATOM 354 NH2 ARG A 45 6.966 14.509 22.402 1.00 32.68 N +ATOM 355 N GLU A 46 6.500 21.581 22.616 1.00 46.59 N +ATOM 356 CA GLU A 46 6.523 22.421 23.802 1.00 51.58 C +ATOM 357 C GLU A 46 6.858 23.877 23.496 1.00 55.96 C +ATOM 358 O GLU A 46 6.833 24.758 24.362 1.00 55.94 O +ATOM 359 CB GLU A 46 7.483 21.861 24.848 1.00 52.64 C +ATOM 360 CG GLU A 46 7.062 20.532 25.446 1.00 54.97 C +ATOM 361 CD GLU A 46 5.676 20.490 26.056 1.00 57.64 C +ATOM 362 OE1 GLU A 46 5.333 21.340 26.902 1.00 55.03 O +ATOM 363 OE2 GLU A 46 4.918 19.569 25.671 1.00 54.55 O +ATOM 364 N ILE A 47 7.108 24.139 22.220 1.00 56.80 N +ATOM 365 CA ILE A 47 7.363 25.470 21.709 1.00 59.48 C +ATOM 366 C ILE A 47 6.095 26.090 21.134 1.00 59.95 C +ATOM 367 O ILE A 47 5.845 27.269 21.322 1.00 60.70 O +ATOM 368 CB ILE A 47 8.433 25.407 20.590 1.00 57.98 C +ATOM 369 CG1 ILE A 47 9.739 24.852 21.159 1.00 55.45 C +ATOM 370 CG2 ILE A 47 8.634 26.766 19.942 1.00 58.95 C +ATOM 371 CD1 ILE A 47 10.173 25.433 22.481 1.00 50.08 C +ATOM 372 N LYS A 48 5.357 25.312 20.354 1.00 61.70 N +ATOM 373 CA LYS A 48 4.165 25.805 19.676 1.00 63.14 C +ATOM 374 C LYS A 48 3.240 26.540 20.641 1.00 63.35 C +ATOM 375 O LYS A 48 3.318 27.796 20.682 1.00 63.55 O +ATOM 376 CB LYS A 48 3.443 24.651 18.978 1.00 63.63 C +ATOM 377 CG LYS A 48 4.225 23.985 17.858 1.00 67.39 C +ATOM 378 CD LYS A 48 3.627 22.627 17.514 1.00 70.73 C +ATOM 379 CE LYS A 48 4.524 21.834 16.574 1.00 69.58 C +ATOM 380 NZ LYS A 48 3.984 20.459 16.350 1.00 71.80 N +ATOM 381 N VAL A 66 4.357 36.877 20.161 1.00 79.57 N +ATOM 382 CA VAL A 66 3.932 35.435 20.197 1.00 79.73 C +ATOM 383 C VAL A 66 4.845 34.602 19.304 1.00 80.01 C +ATOM 384 O VAL A 66 5.377 33.587 19.769 1.00 78.91 O +ATOM 385 CB VAL A 66 2.451 35.282 19.782 1.00 79.93 C +ATOM 386 CG1 VAL A 66 2.026 33.803 19.886 1.00 80.40 C +ATOM 387 CG2 VAL A 66 1.574 36.069 20.787 1.00 81.91 C +ATOM 388 N GLU A 67 5.117 35.054 18.082 1.00 80.07 N +ATOM 389 CA GLU A 67 6.049 34.350 17.202 1.00 79.39 C +ATOM 390 C GLU A 67 7.479 34.736 17.584 1.00 77.66 C +ATOM 391 O GLU A 67 8.428 33.964 17.486 1.00 76.71 O +ATOM 392 CB GLU A 67 5.803 34.635 15.724 1.00 82.53 C +ATOM 393 CG GLU A 67 6.782 33.920 14.799 1.00 83.47 C +ATOM 394 CD GLU A 67 6.437 34.118 13.336 1.00 86.57 C +ATOM 395 OE1 GLU A 67 5.229 34.056 13.016 1.00 88.01 O +ATOM 396 OE2 GLU A 67 7.352 34.333 12.517 1.00 87.82 O +ATOM 397 N GLU A 68 7.596 35.945 18.125 1.00 76.21 N +ATOM 398 CA GLU A 68 8.851 36.456 18.658 1.00 75.05 C +ATOM 399 C GLU A 68 9.086 35.843 20.039 1.00 72.77 C +ATOM 400 O GLU A 68 10.216 35.735 20.512 1.00 71.76 O +ATOM 401 CB GLU A 68 8.821 37.984 18.715 1.00 79.31 C +ATOM 402 CG GLU A 68 8.349 38.619 17.412 1.00 82.89 C +ATOM 403 CD GLU A 68 7.852 40.039 17.621 1.00 86.61 C +ATOM 404 OE1 GLU A 68 6.929 40.227 18.444 1.00 87.71 O +ATOM 405 OE2 GLU A 68 8.393 40.948 16.956 1.00 88.00 O +ATOM 406 N PHE A 69 8.000 35.400 20.671 1.00 69.38 N +ATOM 407 CA PHE A 69 8.032 34.703 21.941 1.00 67.10 C +ATOM 408 C PHE A 69 8.608 33.299 21.745 1.00 64.31 C +ATOM 409 O PHE A 69 9.385 32.835 22.571 1.00 62.77 O +ATOM 410 CB PHE A 69 6.636 34.603 22.574 1.00 66.02 C +ATOM 411 CG PHE A 69 6.622 33.863 23.884 1.00 66.29 C +ATOM 412 CD1 PHE A 69 7.203 34.419 25.012 1.00 67.14 C +ATOM 413 CD2 PHE A 69 6.036 32.609 23.988 1.00 66.89 C +ATOM 414 CE1 PHE A 69 7.198 33.740 26.219 1.00 68.15 C +ATOM 415 CE2 PHE A 69 6.026 31.930 25.187 1.00 65.03 C +ATOM 416 CZ PHE A 69 6.605 32.495 26.305 1.00 65.37 C +ATOM 417 N GLU A 70 8.220 32.656 20.652 1.00 62.42 N +ATOM 418 CA GLU A 70 8.686 31.330 20.295 1.00 63.35 C +ATOM 419 C GLU A 70 10.190 31.312 20.032 1.00 61.46 C +ATOM 420 O GLU A 70 10.928 30.492 20.563 1.00 59.87 O +ATOM 421 CB GLU A 70 8.007 30.852 19.012 1.00 67.09 C +ATOM 422 CG GLU A 70 6.796 29.956 19.202 1.00 72.20 C +ATOM 423 CD GLU A 70 5.833 30.144 18.040 1.00 74.33 C +ATOM 424 OE1 GLU A 70 5.029 31.096 18.155 1.00 77.41 O +ATOM 425 OE2 GLU A 70 5.896 29.379 17.061 1.00 75.02 O +ATOM 426 N ASN A 71 10.617 32.254 19.187 1.00 58.90 N +ATOM 427 CA ASN A 71 12.021 32.393 18.830 1.00 56.37 C +ATOM 428 C ASN A 71 12.856 32.665 20.073 1.00 54.14 C +ATOM 429 O ASN A 71 13.924 32.078 20.242 1.00 55.85 O +ATOM 430 CB ASN A 71 12.214 33.499 17.793 1.00 58.29 C +ATOM 431 CG ASN A 71 11.740 33.085 16.420 1.00 59.55 C +ATOM 432 OD1 ASN A 71 12.235 32.101 15.871 1.00 66.66 O +ATOM 433 ND2 ASN A 71 10.786 33.816 15.854 1.00 62.92 N +ATOM 434 N GLU A 72 12.370 33.524 20.954 1.00 50.22 N +ATOM 435 CA GLU A 72 13.023 33.814 22.217 1.00 51.87 C +ATOM 436 C GLU A 72 13.154 32.528 23.047 1.00 49.38 C +ATOM 437 O GLU A 72 14.219 32.276 23.612 1.00 51.08 O +ATOM 438 CB GLU A 72 12.273 34.877 23.003 1.00 55.47 C +ATOM 439 CG GLU A 72 12.934 35.401 24.257 1.00 67.35 C +ATOM 440 CD GLU A 72 12.187 36.567 24.875 1.00 73.98 C +ATOM 441 OE1 GLU A 72 11.969 37.583 24.173 1.00 79.90 O +ATOM 442 OE2 GLU A 72 11.801 36.503 26.062 1.00 73.86 O +ATOM 443 N LEU A 73 12.081 31.758 23.130 1.00 48.61 N +ATOM 444 CA LEU A 73 12.116 30.499 23.873 1.00 47.64 C +ATOM 445 C LEU A 73 13.080 29.519 23.203 1.00 45.22 C +ATOM 446 O LEU A 73 13.917 28.920 23.864 1.00 45.64 O +ATOM 447 CB LEU A 73 10.724 29.897 24.011 1.00 43.20 C +ATOM 448 CG LEU A 73 10.631 28.529 24.691 1.00 49.34 C +ATOM 449 CD1 LEU A 73 11.399 28.465 26.004 1.00 47.65 C +ATOM 450 CD2 LEU A 73 9.166 28.180 24.946 1.00 45.11 C +ATOM 451 N LYS A 74 12.981 29.392 21.891 1.00 43.87 N +ATOM 452 CA LYS A 74 13.844 28.569 21.074 1.00 42.63 C +ATOM 453 C LYS A 74 15.325 28.861 21.296 1.00 40.52 C +ATOM 454 O LYS A 74 16.124 27.928 21.385 1.00 33.99 O +ATOM 455 CB LYS A 74 13.567 28.857 19.596 1.00 51.93 C +ATOM 456 CG LYS A 74 12.349 28.197 19.013 1.00 54.78 C +ATOM 457 CD LYS A 74 12.582 26.699 18.850 1.00 56.10 C +ATOM 458 CE LYS A 74 11.459 26.100 18.024 1.00 60.38 C +ATOM 459 NZ LYS A 74 11.129 24.713 18.427 1.00 65.50 N +ATOM 460 N ASN A 75 15.683 30.146 21.280 1.00 39.65 N +ATOM 461 CA ASN A 75 17.054 30.562 21.480 1.00 38.36 C +ATOM 462 C ASN A 75 17.570 30.177 22.860 1.00 38.02 C +ATOM 463 O ASN A 75 18.729 29.813 22.988 1.00 35.62 O +ATOM 464 CB ASN A 75 17.251 32.093 21.381 1.00 40.63 C +ATOM 465 CG ASN A 75 16.999 32.592 19.983 1.00 38.59 C +ATOM 466 OD1 ASN A 75 17.374 31.944 19.024 1.00 41.99 O +ATOM 467 ND2 ASN A 75 16.366 33.755 19.842 1.00 50.65 N +ATOM 468 N LYS A 76 16.715 30.416 23.862 1.00 36.49 N +ATOM 469 CA LYS A 76 17.124 30.081 25.223 1.00 38.34 C +ATOM 470 C LYS A 76 17.299 28.554 25.328 1.00 31.74 C +ATOM 471 O LYS A 76 18.367 28.169 25.774 1.00 33.94 O +ATOM 472 CB LYS A 76 16.123 30.596 26.257 1.00 42.86 C +ATOM 473 CG LYS A 76 16.642 30.454 27.685 1.00 54.32 C +ATOM 474 CD LYS A 76 15.694 31.081 28.687 1.00 57.66 C +ATOM 475 CE LYS A 76 15.463 30.181 29.893 1.00 63.21 C +ATOM 476 NZ LYS A 76 14.028 30.245 30.313 1.00 61.23 N +ATOM 477 N LEU A 77 16.391 27.779 24.746 1.00 30.74 N +ATOM 478 CA LEU A 77 16.563 26.319 24.801 1.00 30.31 C +ATOM 479 C LEU A 77 17.807 25.885 24.057 1.00 30.00 C +ATOM 480 O LEU A 77 18.570 25.052 24.549 1.00 30.49 O +ATOM 481 CB LEU A 77 15.284 25.616 24.323 1.00 31.92 C +ATOM 482 CG LEU A 77 14.072 25.846 25.260 1.00 36.06 C +ATOM 483 CD1 LEU A 77 12.764 25.484 24.568 1.00 34.68 C +ATOM 484 CD2 LEU A 77 14.196 25.043 26.546 1.00 38.19 C +ATOM 485 N THR A 78 18.095 26.472 22.877 1.00 26.93 N +ATOM 486 CA THR A 78 19.290 26.086 22.134 1.00 29.58 C +ATOM 487 C THR A 78 20.554 26.437 22.890 1.00 28.77 C +ATOM 488 O THR A 78 21.512 25.671 22.881 1.00 27.99 O +ATOM 489 CB THR A 78 19.278 26.824 20.767 1.00 29.78 C +ATOM 490 OG1 THR A 78 18.091 26.395 20.092 1.00 31.31 O +ATOM 491 CG2 THR A 78 20.501 26.555 19.926 1.00 31.17 C +ATOM 492 N GLU A 79 20.561 27.671 23.442 1.00 30.40 N +ATOM 493 CA GLU A 79 21.706 28.108 24.230 1.00 30.03 C +ATOM 494 C GLU A 79 21.945 27.179 25.425 1.00 29.66 C +ATOM 495 O GLU A 79 23.078 26.740 25.633 1.00 28.62 O +ATOM 496 CB GLU A 79 21.485 29.550 24.712 1.00 43.64 C +ATOM 497 CG GLU A 79 22.340 29.976 25.885 1.00 54.48 C +ATOM 498 CD GLU A 79 22.055 31.363 26.421 1.00 63.67 C +ATOM 499 OE1 GLU A 79 21.104 32.044 25.992 1.00 67.86 O +ATOM 500 OE2 GLU A 79 22.816 31.803 27.309 1.00 68.61 O +ATOM 501 N GLU A 80 20.889 26.855 26.141 1.00 28.34 N +ATOM 502 CA GLU A 80 21.006 25.996 27.319 1.00 35.51 C +ATOM 503 C GLU A 80 21.424 24.593 26.894 1.00 32.71 C +ATOM 504 O GLU A 80 22.378 24.055 27.456 1.00 32.48 O +ATOM 505 CB GLU A 80 19.697 25.913 28.072 1.00 38.91 C +ATOM 506 CG GLU A 80 19.271 27.202 28.755 1.00 49.11 C +ATOM 507 CD GLU A 80 17.989 26.981 29.544 1.00 52.03 C +ATOM 508 OE1 GLU A 80 17.359 25.910 29.415 1.00 61.26 O +ATOM 509 OE2 GLU A 80 17.606 27.896 30.298 1.00 60.98 O +ATOM 510 N ALA A 81 20.858 24.092 25.778 1.00 32.90 N +ATOM 511 CA ALA A 81 21.315 22.787 25.297 1.00 32.95 C +ATOM 512 C ALA A 81 22.775 22.724 24.926 1.00 33.55 C +ATOM 513 O ALA A 81 23.495 21.770 25.228 1.00 30.66 O +ATOM 514 CB ALA A 81 20.488 22.328 24.077 1.00 31.90 C +ATOM 515 N LYS A 82 23.312 23.721 24.203 1.00 27.31 N +ATOM 516 CA LYS A 82 24.708 23.757 23.806 1.00 27.86 C +ATOM 517 C LYS A 82 25.657 23.781 25.016 1.00 26.06 C +ATOM 518 O LYS A 82 26.703 23.152 24.948 1.00 31.16 O +ATOM 519 CB LYS A 82 25.031 25.002 22.957 1.00 30.44 C +ATOM 520 CG LYS A 82 24.556 24.928 21.521 1.00 30.32 C +ATOM 521 CD LYS A 82 24.669 26.297 20.802 1.00 28.87 C +ATOM 522 CE LYS A 82 23.967 26.168 19.441 1.00 28.97 C +ATOM 523 NZ LYS A 82 23.940 27.523 18.785 1.00 33.53 N +ATOM 524 N ASN A 83 25.290 24.486 26.062 1.00 31.18 N +ATOM 525 CA ASN A 83 26.126 24.553 27.263 1.00 32.24 C +ATOM 526 C ASN A 83 26.176 23.205 27.983 1.00 33.03 C +ATOM 527 O ASN A 83 27.259 22.736 28.313 1.00 34.38 O +ATOM 528 CB ASN A 83 25.600 25.652 28.182 1.00 40.93 C +ATOM 529 CG ASN A 83 25.818 27.037 27.588 1.00 47.87 C +ATOM 530 OD1 ASN A 83 26.888 27.334 27.056 1.00 50.93 O +ATOM 531 ND2 ASN A 83 24.815 27.896 27.668 1.00 55.63 N +ATOM 532 N LYS A 84 25.018 22.551 28.108 1.00 29.37 N +ATOM 533 CA LYS A 84 25.005 21.216 28.717 1.00 32.43 C +ATOM 534 C LYS A 84 25.683 20.194 27.843 1.00 31.25 C +ATOM 535 O LYS A 84 26.427 19.343 28.376 1.00 32.38 O +ATOM 536 CB LYS A 84 23.568 20.789 29.046 1.00 38.14 C +ATOM 537 CG LYS A 84 23.013 21.561 30.225 1.00 42.46 C +ATOM 538 CD LYS A 84 21.510 21.444 30.346 1.00 51.50 C +ATOM 539 CE LYS A 84 21.010 22.133 31.607 1.00 49.44 C +ATOM 540 NZ LYS A 84 19.614 22.623 31.428 1.00 57.35 N +ATOM 541 N MET A 85 25.530 20.250 26.527 1.00 26.40 N +ATOM 542 CA MET A 85 26.112 19.257 25.610 1.00 28.04 C +ATOM 543 C MET A 85 27.627 19.375 25.550 1.00 29.30 C +ATOM 544 O MET A 85 28.418 18.446 25.571 1.00 25.95 O +ATOM 545 CB MET A 85 25.510 19.417 24.211 1.00 28.57 C +ATOM 546 CG MET A 85 24.040 19.020 24.031 1.00 36.62 C +ATOM 547 SD MET A 85 23.799 17.200 23.894 1.00 16.89 S +ATOM 548 CE MET A 85 23.952 17.159 22.117 1.00 26.02 C +ATOM 549 N GLU A 86 28.158 20.621 25.652 1.00 32.04 N +ATOM 550 CA GLU A 86 29.611 20.806 25.664 1.00 34.50 C +ATOM 551 C GLU A 86 30.319 20.056 26.795 1.00 30.96 C +ATOM 552 O GLU A 86 31.363 19.430 26.605 1.00 31.54 O +ATOM 553 CB GLU A 86 29.843 22.318 25.866 1.00 45.39 C +ATOM 554 CG GLU A 86 31.307 22.676 26.040 1.00 56.11 C +ATOM 555 CD GLU A 86 32.078 22.493 24.752 1.00 68.10 C +ATOM 556 OE1 GLU A 86 31.469 22.121 23.720 1.00 74.38 O +ATOM 557 OE2 GLU A 86 33.308 22.729 24.778 1.00 74.40 O +ATOM 558 N ASN A 87 29.753 20.085 27.991 1.00 30.67 N +ATOM 559 CA ASN A 87 30.329 19.401 29.139 1.00 32.26 C +ATOM 560 C ASN A 87 30.229 17.885 29.054 1.00 31.11 C +ATOM 561 O ASN A 87 31.223 17.199 29.304 1.00 28.84 O +ATOM 562 CB ASN A 87 29.646 19.882 30.421 1.00 32.37 C +ATOM 563 CG ASN A 87 30.092 21.317 30.727 1.00 47.10 C +ATOM 564 OD1 ASN A 87 31.266 21.690 30.567 1.00 47.97 O +ATOM 565 ND2 ASN A 87 29.161 22.141 31.168 1.00 45.86 N +ATOM 566 N ILE A 88 29.084 17.395 28.535 1.00 30.34 N +ATOM 567 CA ILE A 88 28.994 15.927 28.331 1.00 25.59 C +ATOM 568 C ILE A 88 29.962 15.469 27.295 1.00 27.41 C +ATOM 569 O ILE A 88 30.586 14.397 27.389 1.00 28.48 O +ATOM 570 CB ILE A 88 27.545 15.540 27.904 1.00 30.74 C +ATOM 571 CG1 ILE A 88 26.566 15.975 28.985 1.00 30.10 C +ATOM 572 CG2 ILE A 88 27.443 14.024 27.627 1.00 25.42 C +ATOM 573 CD1 ILE A 88 25.113 16.071 28.467 1.00 35.65 C +ATOM 574 N LYS A 89 30.102 16.206 26.169 1.00 25.68 N +ATOM 575 CA LYS A 89 31.013 15.885 25.110 1.00 29.14 C +ATOM 576 C LYS A 89 32.447 15.765 25.637 1.00 28.78 C +ATOM 577 O LYS A 89 33.136 14.804 25.364 1.00 28.47 O +ATOM 578 CB LYS A 89 30.944 16.932 23.984 1.00 22.31 C +ATOM 579 CG LYS A 89 31.890 16.592 22.824 1.00 24.86 C +ATOM 580 CD LYS A 89 31.661 17.524 21.649 1.00 29.03 C +ATOM 581 CE LYS A 89 32.422 17.022 20.428 1.00 34.64 C +ATOM 582 NZ LYS A 89 32.264 17.969 19.272 1.00 33.75 N +ATOM 583 N LYS A 90 32.863 16.703 26.490 1.00 30.66 N +ATOM 584 CA LYS A 90 34.258 16.635 26.978 1.00 30.04 C +ATOM 585 C LYS A 90 34.472 15.445 27.900 1.00 31.03 C +ATOM 586 O LYS A 90 35.505 14.758 27.821 1.00 28.74 O +ATOM 587 CB LYS A 90 34.519 17.977 27.694 1.00 34.63 C +ATOM 588 CG LYS A 90 35.931 18.106 28.243 1.00 40.69 C +ATOM 589 CD LYS A 90 36.957 18.299 27.139 1.00 44.27 C +ATOM 590 CE LYS A 90 36.746 19.507 26.257 1.00 51.82 C +ATOM 591 NZ LYS A 90 37.711 19.564 25.114 1.00 53.18 N +ATOM 592 N GLU A 91 33.447 15.185 28.731 1.00 28.51 N +ATOM 593 CA GLU A 91 33.533 14.047 29.672 1.00 31.57 C +ATOM 594 C GLU A 91 33.607 12.759 28.899 1.00 29.32 C +ATOM 595 O GLU A 91 34.406 11.855 29.163 1.00 31.18 O +ATOM 596 CB GLU A 91 32.384 14.182 30.639 1.00 35.61 C +ATOM 597 CG GLU A 91 32.188 13.192 31.744 1.00 50.01 C +ATOM 598 CD GLU A 91 31.053 13.661 32.657 1.00 48.14 C +ATOM 599 OE1 GLU A 91 31.106 14.829 33.094 1.00 60.39 O +ATOM 600 OE2 GLU A 91 30.141 12.873 32.929 1.00 57.52 O +ATOM 601 N LEU A 92 32.882 12.668 27.755 1.00 27.60 N +ATOM 602 CA LEU A 92 33.035 11.492 26.901 1.00 26.28 C +ATOM 603 C LEU A 92 34.362 11.398 26.182 1.00 27.72 C +ATOM 604 O LEU A 92 35.010 10.344 25.999 1.00 27.79 O +ATOM 605 CB LEU A 92 31.852 11.454 25.920 1.00 26.90 C +ATOM 606 CG LEU A 92 30.462 11.153 26.500 1.00 27.06 C +ATOM 607 CD1 LEU A 92 29.401 11.407 25.422 1.00 24.09 C +ATOM 608 CD2 LEU A 92 30.406 9.682 26.885 1.00 27.87 C +ATOM 609 N GLU A 93 34.880 12.513 25.656 1.00 28.77 N +ATOM 610 CA GLU A 93 36.176 12.541 24.983 1.00 28.18 C +ATOM 611 C GLU A 93 37.320 12.225 25.963 1.00 28.86 C +ATOM 612 O GLU A 93 38.219 11.473 25.552 1.00 30.15 O +ATOM 613 CB GLU A 93 36.427 13.940 24.380 1.00 32.43 C +ATOM 614 CG GLU A 93 35.622 14.110 23.083 1.00 33.57 C +ATOM 615 CD GLU A 93 35.619 15.540 22.571 1.00 34.03 C +ATOM 616 OE1 GLU A 93 35.902 16.460 23.362 1.00 39.69 O +ATOM 617 OE2 GLU A 93 35.335 15.737 21.383 1.00 36.13 O +ATOM 618 N ASP A 94 37.205 12.676 27.180 1.00 32.28 N +ATOM 619 CA ASP A 94 38.183 12.363 28.235 1.00 34.00 C +ATOM 620 C ASP A 94 38.316 10.882 28.525 1.00 38.28 C +ATOM 621 O ASP A 94 39.324 10.487 29.126 1.00 39.14 O +ATOM 622 CB ASP A 94 37.813 13.079 29.547 1.00 35.25 C +ATOM 623 CG ASP A 94 38.180 14.555 29.515 1.00 37.05 C +ATOM 624 OD1 ASP A 94 38.864 14.947 28.551 1.00 40.76 O +ATOM 625 OD2 ASP A 94 37.782 15.304 30.419 1.00 42.46 O +ATOM 626 N VAL A 95 37.342 10.032 28.171 1.00 32.89 N +ATOM 627 CA VAL A 95 37.500 8.595 28.380 1.00 33.76 C +ATOM 628 C VAL A 95 37.855 7.946 27.048 1.00 29.97 C +ATOM 629 O VAL A 95 38.035 6.732 26.929 1.00 32.67 O +ATOM 630 CB VAL A 95 36.297 7.913 29.039 1.00 37.60 C +ATOM 631 CG1 VAL A 95 35.990 8.524 30.400 1.00 39.83 C +ATOM 632 CG2 VAL A 95 35.042 7.917 28.179 1.00 28.37 C +ATOM 633 N GLY A 96 38.029 8.755 26.007 1.00 29.63 N +ATOM 634 CA GLY A 96 38.522 8.358 24.730 1.00 28.34 C +ATOM 635 C GLY A 96 37.490 8.137 23.634 1.00 27.78 C +ATOM 636 O GLY A 96 37.874 7.562 22.634 1.00 32.11 O +ATOM 637 N PHE A 97 36.256 8.615 23.832 1.00 26.23 N +ATOM 638 CA PHE A 97 35.341 8.414 22.677 1.00 26.45 C +ATOM 639 C PHE A 97 35.563 9.471 21.612 1.00 27.10 C +ATOM 640 O PHE A 97 35.852 10.608 22.001 1.00 31.29 O +ATOM 641 CB PHE A 97 33.892 8.528 23.179 1.00 25.08 C +ATOM 642 CG PHE A 97 33.311 7.331 23.898 1.00 23.36 C +ATOM 643 CD1 PHE A 97 33.045 6.184 23.214 1.00 26.52 C +ATOM 644 CD2 PHE A 97 33.000 7.407 25.233 1.00 27.09 C +ATOM 645 CE1 PHE A 97 32.515 5.076 23.870 1.00 26.68 C +ATOM 646 CE2 PHE A 97 32.461 6.320 25.911 1.00 27.02 C +ATOM 647 CZ PHE A 97 32.211 5.151 25.211 1.00 27.04 C +ATOM 648 N LYS A 98 35.253 9.198 20.353 1.00 28.99 N +ATOM 649 CA LYS A 98 35.033 10.270 19.361 1.00 29.91 C +ATOM 650 C LYS A 98 33.555 10.675 19.531 1.00 29.74 C +ATOM 651 O LYS A 98 32.770 9.721 19.632 1.00 29.03 O +ATOM 652 CB LYS A 98 35.246 9.695 17.990 1.00 28.48 C +ATOM 653 CG LYS A 98 34.961 10.591 16.783 1.00 41.14 C +ATOM 654 CD LYS A 98 35.420 9.831 15.538 1.00 49.63 C +ATOM 655 CE LYS A 98 36.153 10.732 14.561 1.00 60.94 C +ATOM 656 NZ LYS A 98 36.691 9.947 13.405 1.00 64.62 N +ATOM 657 N VAL A 99 33.202 11.938 19.656 1.00 25.74 N +ATOM 658 CA VAL A 99 31.804 12.286 19.911 1.00 23.66 C +ATOM 659 C VAL A 99 31.268 13.130 18.761 1.00 27.09 C +ATOM 660 O VAL A 99 31.891 14.120 18.334 1.00 28.58 O +ATOM 661 CB VAL A 99 31.640 13.092 21.218 1.00 27.60 C +ATOM 662 CG1 VAL A 99 30.181 13.510 21.457 1.00 24.30 C +ATOM 663 CG2 VAL A 99 32.094 12.360 22.485 1.00 26.17 C +ATOM 664 N LYS A 100 30.120 12.736 18.206 1.00 24.81 N +ATOM 665 CA LYS A 100 29.420 13.552 17.198 1.00 26.96 C +ATOM 666 C LYS A 100 28.189 14.109 17.887 1.00 24.92 C +ATOM 667 O LYS A 100 27.248 13.336 18.234 1.00 24.45 O +ATOM 668 CB LYS A 100 29.046 12.754 15.946 1.00 25.92 C +ATOM 669 CG LYS A 100 28.146 13.578 15.003 1.00 32.05 C +ATOM 670 CD LYS A 100 27.652 12.766 13.833 1.00 37.41 C +ATOM 671 CE LYS A 100 28.704 12.124 12.966 1.00 45.77 C +ATOM 672 NZ LYS A 100 28.121 11.747 11.629 1.00 51.27 N +ATOM 673 N ASP A 101 28.165 15.358 18.282 1.00 24.59 N +ATOM 674 CA ASP A 101 27.113 16.041 19.000 1.00 24.34 C +ATOM 675 C ASP A 101 26.081 16.653 18.047 1.00 26.33 C +ATOM 676 O ASP A 101 26.419 17.256 17.043 1.00 25.28 O +ATOM 677 CB ASP A 101 27.638 17.102 19.983 1.00 30.34 C +ATOM 678 CG ASP A 101 28.639 18.084 19.324 1.00 24.51 C +ATOM 679 OD1 ASP A 101 29.504 17.649 18.576 1.00 27.41 O +ATOM 680 OD2 ASP A 101 28.479 19.263 19.658 1.00 32.09 O +ATOM 681 N ILE A 102 24.803 16.364 18.287 1.00 23.15 N +ATOM 682 CA ILE A 102 23.686 16.793 17.427 1.00 21.58 C +ATOM 683 C ILE A 102 22.558 17.365 18.243 1.00 23.64 C +ATOM 684 O ILE A 102 22.026 16.879 19.270 1.00 23.10 O +ATOM 685 CB ILE A 102 23.099 15.546 16.702 1.00 22.91 C +ATOM 686 CG1 ILE A 102 24.140 14.886 15.822 1.00 25.17 C +ATOM 687 CG2 ILE A 102 21.828 15.968 15.940 1.00 21.39 C +ATOM 688 CD1 ILE A 102 23.730 13.682 15.027 1.00 24.43 C +ATOM 689 N ILE A 103 22.052 18.552 17.803 1.00 22.13 N +ATOM 690 CA ILE A 103 20.928 19.204 18.404 1.00 22.07 C +ATOM 691 C ILE A 103 19.933 19.416 17.247 1.00 25.36 C +ATOM 692 O ILE A 103 20.319 19.931 16.215 1.00 23.55 O +ATOM 693 CB ILE A 103 21.204 20.589 19.042 1.00 23.82 C +ATOM 694 CG1 ILE A 103 22.173 20.432 20.223 1.00 24.73 C +ATOM 695 CG2 ILE A 103 19.890 21.247 19.453 1.00 23.64 C +ATOM 696 CD1 ILE A 103 22.625 21.813 20.765 1.00 25.08 C +ATOM 697 N VAL A 104 18.707 18.977 17.446 1.00 21.64 N +ATOM 698 CA VAL A 104 17.644 19.135 16.480 1.00 22.37 C +ATOM 699 C VAL A 104 16.374 19.544 17.190 1.00 25.60 C +ATOM 700 O VAL A 104 16.117 19.305 18.385 1.00 25.97 O +ATOM 701 CB VAL A 104 17.380 17.925 15.547 1.00 25.71 C +ATOM 702 CG1 VAL A 104 18.520 17.655 14.575 1.00 29.08 C +ATOM 703 CG2 VAL A 104 16.961 16.712 16.390 1.00 25.22 C +ATOM 704 N VAL A 105 15.541 20.258 16.456 1.00 22.38 N +ATOM 705 CA VAL A 105 14.195 20.635 16.958 1.00 23.37 C +ATOM 706 C VAL A 105 13.201 19.724 16.274 1.00 22.97 C +ATOM 707 O VAL A 105 13.135 19.531 15.064 1.00 25.53 O +ATOM 708 CB VAL A 105 13.861 22.107 16.610 1.00 27.75 C +ATOM 709 CG1 VAL A 105 12.396 22.394 16.992 1.00 24.58 C +ATOM 710 CG2 VAL A 105 14.763 23.097 17.332 1.00 26.42 C +ATOM 711 N GLY A 106 12.398 18.972 17.067 1.00 26.61 N +ATOM 712 CA GLY A 106 11.429 18.070 16.449 1.00 24.08 C +ATOM 713 C GLY A 106 10.690 17.263 17.508 1.00 20.86 C +ATOM 714 O GLY A 106 10.537 17.753 18.627 1.00 22.30 O +ATOM 715 N ILE A 107 10.265 16.049 17.150 1.00 22.62 N +ATOM 716 CA ILE A 107 9.572 15.210 18.164 1.00 22.09 C +ATOM 717 C ILE A 107 10.600 14.207 18.702 1.00 22.34 C +ATOM 718 O ILE A 107 11.151 13.439 17.891 1.00 20.49 O +ATOM 719 CB ILE A 107 8.456 14.425 17.424 1.00 24.70 C +ATOM 720 CG1 ILE A 107 7.391 15.421 16.914 1.00 25.89 C +ATOM 721 CG2 ILE A 107 7.865 13.403 18.386 1.00 18.95 C +ATOM 722 CD1 ILE A 107 6.373 14.857 15.965 1.00 31.57 C +ATOM 723 N PRO A 108 10.926 14.202 19.988 1.00 20.21 N +ATOM 724 CA PRO A 108 12.047 13.439 20.517 1.00 19.61 C +ATOM 725 C PRO A 108 12.099 11.986 20.085 1.00 20.85 C +ATOM 726 O PRO A 108 13.125 11.553 19.539 1.00 18.54 O +ATOM 727 CB PRO A 108 11.853 13.590 22.028 1.00 21.31 C +ATOM 728 CG PRO A 108 11.313 14.996 22.152 1.00 24.04 C +ATOM 729 CD PRO A 108 10.285 15.085 21.029 1.00 22.43 C +ATOM 730 N HIS A 109 11.026 11.196 20.282 1.00 21.01 N +ATOM 731 CA HIS A 109 11.142 9.771 19.929 1.00 19.81 C +ATOM 732 C HIS A 109 11.357 9.557 18.430 1.00 19.76 C +ATOM 733 O HIS A 109 12.097 8.683 17.977 1.00 20.14 O +ATOM 734 CB HIS A 109 9.928 8.974 20.422 1.00 21.22 C +ATOM 735 CG HIS A 109 8.643 9.146 19.632 1.00 23.15 C +ATOM 736 ND1 HIS A 109 7.666 10.057 19.877 1.00 27.13 N +ATOM 737 CD2 HIS A 109 8.211 8.439 18.566 1.00 20.95 C +ATOM 738 CE1 HIS A 109 6.651 9.945 19.015 1.00 20.57 C +ATOM 739 NE2 HIS A 109 6.972 8.950 18.209 1.00 25.80 N +ATOM 740 N GLU A 110 10.759 10.414 17.603 1.00 20.25 N +ATOM 741 CA GLU A 110 10.921 10.256 16.167 1.00 19.52 C +ATOM 742 C GLU A 110 12.356 10.568 15.711 1.00 20.58 C +ATOM 743 O GLU A 110 12.908 9.881 14.833 1.00 18.69 O +ATOM 744 CB GLU A 110 9.928 11.182 15.402 1.00 19.82 C +ATOM 745 CG GLU A 110 8.497 10.669 15.612 1.00 17.87 C +ATOM 746 CD GLU A 110 7.430 11.312 14.768 1.00 36.82 C +ATOM 747 OE1 GLU A 110 7.665 12.284 14.041 1.00 32.05 O +ATOM 748 OE2 GLU A 110 6.258 10.840 14.805 1.00 36.34 O +ATOM 749 N GLU A 111 12.883 11.646 16.229 1.00 17.51 N +ATOM 750 CA GLU A 111 14.269 12.062 15.926 1.00 19.29 C +ATOM 751 C GLU A 111 15.298 11.068 16.417 1.00 19.17 C +ATOM 752 O GLU A 111 16.264 10.755 15.723 1.00 19.27 O +ATOM 753 CB GLU A 111 14.608 13.450 16.518 1.00 19.73 C +ATOM 754 CG GLU A 111 13.764 14.578 15.852 1.00 20.89 C +ATOM 755 CD GLU A 111 14.187 14.781 14.409 1.00 25.97 C +ATOM 756 OE1 GLU A 111 15.310 14.444 13.975 1.00 28.23 O +ATOM 757 OE2 GLU A 111 13.277 15.309 13.699 1.00 30.05 O +ATOM 758 N ILE A 112 15.036 10.410 17.556 1.00 18.69 N +ATOM 759 CA ILE A 112 16.001 9.415 18.093 1.00 16.22 C +ATOM 760 C ILE A 112 15.983 8.181 17.191 1.00 17.86 C +ATOM 761 O ILE A 112 16.994 7.657 16.793 1.00 17.92 O +ATOM 762 CB ILE A 112 15.622 9.038 19.545 1.00 16.80 C +ATOM 763 CG1 ILE A 112 15.876 10.199 20.508 1.00 16.12 C +ATOM 764 CG2 ILE A 112 16.428 7.777 19.951 1.00 18.57 C +ATOM 765 CD1 ILE A 112 15.202 9.975 21.890 1.00 17.70 C +ATOM 766 N VAL A 113 14.802 7.720 16.736 1.00 18.85 N +ATOM 767 CA VAL A 113 14.683 6.584 15.826 1.00 17.69 C +ATOM 768 C VAL A 113 15.382 6.896 14.486 1.00 17.77 C +ATOM 769 O VAL A 113 16.140 6.080 13.956 1.00 19.60 O +ATOM 770 CB VAL A 113 13.190 6.223 15.662 1.00 16.98 C +ATOM 771 CG1 VAL A 113 13.045 5.159 14.561 1.00 24.33 C +ATOM 772 CG2 VAL A 113 12.647 5.619 17.007 1.00 14.72 C +ATOM 773 N LYS A 114 15.078 8.077 13.950 1.00 19.53 N +ATOM 774 CA LYS A 114 15.673 8.489 12.662 1.00 21.05 C +ATOM 775 C LYS A 114 17.184 8.622 12.720 1.00 18.73 C +ATOM 776 O LYS A 114 17.897 8.097 11.874 1.00 20.63 O +ATOM 777 CB LYS A 114 15.101 9.867 12.280 1.00 22.98 C +ATOM 778 CG LYS A 114 15.735 10.516 11.046 1.00 26.53 C +ATOM 779 CD LYS A 114 15.129 11.949 10.926 1.00 28.78 C +ATOM 780 CE LYS A 114 15.974 12.705 9.901 1.00 38.23 C +ATOM 781 NZ LYS A 114 15.486 14.069 9.581 1.00 43.13 N +ATOM 782 N ILE A 115 17.715 9.263 13.785 1.00 18.47 N +ATOM 783 CA ILE A 115 19.179 9.474 13.826 1.00 19.94 C +ATOM 784 C ILE A 115 19.938 8.227 14.183 1.00 18.90 C +ATOM 785 O ILE A 115 20.988 7.919 13.651 1.00 21.11 O +ATOM 786 CB ILE A 115 19.418 10.623 14.832 1.00 23.29 C +ATOM 787 CG1 ILE A 115 18.887 11.915 14.196 1.00 22.00 C +ATOM 788 CG2 ILE A 115 20.905 10.697 15.190 1.00 22.33 C +ATOM 789 CD1 ILE A 115 18.812 13.101 15.164 1.00 20.74 C +ATOM 790 N ALA A 116 19.346 7.264 14.945 1.00 18.61 N +ATOM 791 CA ALA A 116 19.979 6.001 15.218 1.00 18.66 C +ATOM 792 C ALA A 116 20.161 5.253 13.883 1.00 20.81 C +ATOM 793 O ALA A 116 21.185 4.635 13.616 1.00 21.51 O +ATOM 794 CB ALA A 116 19.086 5.110 16.138 1.00 21.02 C +ATOM 795 N GLU A 117 19.126 5.318 13.015 1.00 19.71 N +ATOM 796 CA GLU A 117 19.239 4.667 11.707 1.00 21.59 C +ATOM 797 C GLU A 117 20.266 5.374 10.830 1.00 22.80 C +ATOM 798 O GLU A 117 21.137 4.735 10.204 1.00 25.22 O +ATOM 799 CB GLU A 117 17.836 4.652 11.049 1.00 19.84 C +ATOM 800 CG GLU A 117 17.808 4.259 9.571 1.00 23.80 C +ATOM 801 CD GLU A 117 18.231 2.857 9.252 1.00 31.50 C +ATOM 802 OE1 GLU A 117 18.190 1.996 10.159 1.00 31.84 O +ATOM 803 OE2 GLU A 117 18.600 2.591 8.072 1.00 28.99 O +ATOM 804 N ASP A 118 20.125 6.717 10.784 1.00 20.29 N +ATOM 805 CA ASP A 118 20.989 7.466 9.815 1.00 25.90 C +ATOM 806 C ASP A 118 22.458 7.419 10.175 1.00 25.98 C +ATOM 807 O ASP A 118 23.326 7.423 9.280 1.00 27.37 O +ATOM 808 CB ASP A 118 20.560 8.922 9.818 1.00 27.75 C +ATOM 809 CG ASP A 118 19.227 9.207 9.151 1.00 33.10 C +ATOM 810 OD1 ASP A 118 18.652 8.325 8.490 1.00 30.82 O +ATOM 811 OD2 ASP A 118 18.758 10.355 9.308 1.00 33.92 O +ATOM 812 N GLU A 119 22.722 7.283 11.484 1.00 24.81 N +ATOM 813 CA GLU A 119 24.146 7.147 11.892 1.00 21.79 C +ATOM 814 C GLU A 119 24.660 5.741 11.929 1.00 26.25 C +ATOM 815 O GLU A 119 25.852 5.545 12.271 1.00 25.89 O +ATOM 816 CB GLU A 119 24.318 7.900 13.213 1.00 21.06 C +ATOM 817 CG GLU A 119 24.122 9.392 13.224 1.00 22.03 C +ATOM 818 CD GLU A 119 25.109 10.191 12.383 1.00 29.50 C +ATOM 819 OE1 GLU A 119 26.264 9.776 12.244 1.00 29.42 O +ATOM 820 OE2 GLU A 119 24.740 11.257 11.857 1.00 36.03 O +ATOM 821 N GLY A 120 23.857 4.706 11.664 1.00 22.69 N +ATOM 822 CA GLY A 120 24.260 3.320 11.703 1.00 23.53 C +ATOM 823 C GLY A 120 24.812 2.932 13.087 1.00 26.58 C +ATOM 824 O GLY A 120 25.751 2.132 13.138 1.00 27.74 O +ATOM 825 N VAL A 121 24.071 3.308 14.136 1.00 24.70 N +ATOM 826 CA VAL A 121 24.603 2.907 15.474 1.00 19.93 C +ATOM 827 C VAL A 121 24.404 1.442 15.748 1.00 21.89 C +ATOM 828 O VAL A 121 23.498 0.794 15.235 1.00 22.15 O +ATOM 829 CB VAL A 121 24.016 3.798 16.579 1.00 21.14 C +ATOM 830 CG1 VAL A 121 24.216 5.269 16.272 1.00 20.89 C +ATOM 831 CG2 VAL A 121 22.509 3.569 16.826 1.00 20.75 C +ATOM 832 N ASP A 122 25.159 0.927 16.740 1.00 19.71 N +ATOM 833 CA ASP A 122 25.089 -0.478 17.138 1.00 19.66 C +ATOM 834 C ASP A 122 24.133 -0.663 18.332 1.00 18.97 C +ATOM 835 O ASP A 122 23.735 -1.789 18.613 1.00 18.94 O +ATOM 836 CB ASP A 122 26.492 -1.002 17.543 1.00 20.98 C +ATOM 837 CG ASP A 122 27.402 -0.919 16.308 1.00 31.60 C +ATOM 838 OD1 ASP A 122 27.111 -1.718 15.375 1.00 25.92 O +ATOM 839 OD2 ASP A 122 28.337 -0.083 16.294 1.00 23.88 O +ATOM 840 N ILE A 123 23.924 0.422 19.035 1.00 17.51 N +ATOM 841 CA ILE A 123 23.100 0.366 20.242 1.00 19.72 C +ATOM 842 C ILE A 123 22.646 1.761 20.649 1.00 19.94 C +ATOM 843 O ILE A 123 23.371 2.727 20.374 1.00 20.32 O +ATOM 844 CB ILE A 123 23.917 -0.313 21.377 1.00 18.64 C +ATOM 845 CG1 ILE A 123 23.045 -0.449 22.653 1.00 18.07 C +ATOM 846 CG2 ILE A 123 25.157 0.528 21.755 1.00 22.58 C +ATOM 847 CD1 ILE A 123 23.726 -1.433 23.634 1.00 17.76 C +ATOM 848 N ILE A 124 21.489 1.905 21.272 1.00 15.65 N +ATOM 849 CA ILE A 124 20.968 3.114 21.855 1.00 16.24 C +ATOM 850 C ILE A 124 20.989 2.900 23.382 1.00 17.54 C +ATOM 851 O ILE A 124 20.399 1.914 23.839 1.00 19.27 O +ATOM 852 CB ILE A 124 19.492 3.366 21.458 1.00 16.33 C +ATOM 853 CG1 ILE A 124 19.459 3.353 19.903 1.00 20.60 C +ATOM 854 CG2 ILE A 124 19.076 4.742 21.990 1.00 18.06 C +ATOM 855 CD1 ILE A 124 17.986 3.524 19.471 1.00 20.14 C +ATOM 856 N ILE A 125 21.628 3.807 24.095 1.00 17.63 N +ATOM 857 CA ILE A 125 21.684 3.672 25.565 1.00 15.16 C +ATOM 858 C ILE A 125 20.925 4.871 26.139 1.00 18.86 C +ATOM 859 O ILE A 125 21.261 6.050 25.838 1.00 17.51 O +ATOM 860 CB ILE A 125 23.151 3.693 26.052 1.00 17.66 C +ATOM 861 CG1 ILE A 125 23.870 2.475 25.500 1.00 21.91 C +ATOM 862 CG2 ILE A 125 23.167 3.641 27.595 1.00 19.95 C +ATOM 863 CD1 ILE A 125 25.389 2.424 25.819 1.00 19.55 C +ATOM 864 N MET A 126 19.881 4.649 26.922 1.00 16.54 N +ATOM 865 CA MET A 126 19.021 5.767 27.342 1.00 17.21 C +ATOM 866 C MET A 126 18.375 5.530 28.698 1.00 17.57 C +ATOM 867 O MET A 126 18.323 4.386 29.129 1.00 17.45 O +ATOM 868 CB MET A 126 17.923 6.059 26.264 1.00 15.94 C +ATOM 869 CG MET A 126 16.845 4.930 26.071 1.00 19.06 C +ATOM 870 SD MET A 126 15.843 5.022 24.477 1.00 5.67 S +ATOM 871 CE MET A 126 15.156 6.689 24.731 1.00 23.64 C +ATOM 872 N GLY A 127 17.791 6.559 29.309 1.00 19.43 N +ATOM 873 CA GLY A 127 17.096 6.301 30.583 1.00 18.12 C +ATOM 874 C GLY A 127 15.746 5.672 30.426 1.00 18.50 C +ATOM 875 O GLY A 127 15.068 5.784 29.411 1.00 19.42 O +ATOM 876 N SER A 128 15.233 5.129 31.561 1.00 17.82 N +ATOM 877 CA SER A 128 13.826 4.669 31.510 1.00 18.07 C +ATOM 878 C SER A 128 12.858 5.831 31.619 1.00 20.04 C +ATOM 879 O SER A 128 11.682 5.724 31.257 1.00 18.56 O +ATOM 880 CB SER A 128 13.568 3.671 32.659 1.00 21.31 C +ATOM 881 OG SER A 128 13.799 4.329 33.920 1.00 19.66 O +ATOM 882 N HIS A 129 13.329 6.894 32.273 1.00 17.64 N +ATOM 883 CA HIS A 129 12.538 8.088 32.590 1.00 19.83 C +ATOM 884 C HIS A 129 13.379 9.323 32.331 1.00 22.23 C +ATOM 885 O HIS A 129 14.568 9.262 32.046 1.00 20.30 O +ATOM 886 CB HIS A 129 12.146 8.095 34.092 1.00 19.33 C +ATOM 887 CG HIS A 129 11.176 6.986 34.442 1.00 21.36 C +ATOM 888 ND1 HIS A 129 11.593 5.671 34.629 1.00 19.75 N +ATOM 889 CD2 HIS A 129 9.852 7.013 34.613 1.00 22.64 C +ATOM 890 CE1 HIS A 129 10.534 4.928 34.891 1.00 18.09 C +ATOM 891 NE2 HIS A 129 9.465 5.710 34.895 1.00 22.60 N +ATOM 892 N GLY A 130 12.741 10.504 32.479 1.00 22.19 N +ATOM 893 CA GLY A 130 13.357 11.729 31.996 1.00 18.10 C +ATOM 894 C GLY A 130 13.022 12.926 32.878 1.00 22.71 C +ATOM 895 O GLY A 130 13.005 12.822 34.117 1.00 23.09 O +ATOM 896 N LYS A 131 12.666 14.018 32.201 1.00 23.34 N +ATOM 897 CA LYS A 131 12.387 15.226 32.989 1.00 25.56 C +ATOM 898 C LYS A 131 11.061 15.127 33.680 1.00 24.73 C +ATOM 899 O LYS A 131 10.812 15.879 34.664 1.00 26.73 O +ATOM 900 CB LYS A 131 12.437 16.419 32.018 1.00 21.19 C +ATOM 901 CG LYS A 131 13.811 16.933 31.638 1.00 24.99 C +ATOM 902 CD LYS A 131 14.585 17.415 32.871 1.00 31.62 C +ATOM 903 CE LYS A 131 15.813 18.214 32.412 1.00 41.08 C +ATOM 904 NZ LYS A 131 16.390 18.902 33.617 1.00 39.62 N +ATOM 905 N THR A 132 10.097 14.315 33.227 1.00 22.69 N +ATOM 906 CA THR A 132 8.813 14.279 33.925 1.00 22.08 C +ATOM 907 C THR A 132 8.938 13.423 35.170 1.00 23.99 C +ATOM 908 O THR A 132 8.663 13.837 36.328 1.00 24.32 O +ATOM 909 CB THR A 132 7.687 13.698 33.076 1.00 22.40 C +ATOM 910 OG1 THR A 132 7.706 14.450 31.841 1.00 23.58 O +ATOM 911 CG2 THR A 132 6.304 13.818 33.710 1.00 29.96 C +ATOM 912 N ASN A 133 9.384 12.202 34.950 1.00 22.45 N +ATOM 913 CA ASN A 133 9.679 11.228 36.001 1.00 22.87 C +ATOM 914 C ASN A 133 8.581 11.175 37.044 1.00 25.56 C +ATOM 915 O ASN A 133 8.835 11.413 38.240 1.00 25.59 O +ATOM 916 CB ASN A 133 11.115 11.314 36.567 1.00 21.52 C +ATOM 917 CG ASN A 133 11.434 10.074 37.431 1.00 24.27 C +ATOM 918 OD1 ASN A 133 10.715 9.080 37.397 1.00 26.02 O +ATOM 919 ND2 ASN A 133 12.526 10.114 38.207 1.00 27.25 N +ATOM 920 N LEU A 134 7.362 10.869 36.627 1.00 25.02 N +ATOM 921 CA LEU A 134 6.233 10.736 37.570 1.00 22.75 C +ATOM 922 C LEU A 134 6.314 9.366 38.216 1.00 28.20 C +ATOM 923 O LEU A 134 6.543 8.360 37.532 1.00 26.45 O +ATOM 924 CB LEU A 134 4.935 10.941 36.830 1.00 26.41 C +ATOM 925 CG LEU A 134 3.646 10.843 37.641 1.00 33.47 C +ATOM 926 CD1 LEU A 134 3.584 12.012 38.621 1.00 30.78 C +ATOM 927 CD2 LEU A 134 2.465 10.907 36.666 1.00 30.56 C +ATOM 928 N LYS A 135 6.216 9.317 39.561 1.00 26.86 N +ATOM 929 CA LYS A 135 6.344 8.018 40.236 1.00 26.01 C +ATOM 930 C LYS A 135 5.513 6.910 39.631 1.00 25.13 C +ATOM 931 O LYS A 135 5.958 5.750 39.589 1.00 28.59 O +ATOM 932 CB LYS A 135 5.973 8.187 41.726 1.00 28.47 C +ATOM 933 CG LYS A 135 6.374 6.992 42.593 1.00 37.74 C +ATOM 934 CD LYS A 135 6.134 7.355 44.056 1.00 47.43 C +ATOM 935 CE LYS A 135 6.182 6.143 44.974 1.00 57.08 C +ATOM 936 NZ LYS A 135 5.825 6.536 46.375 1.00 58.95 N +ATOM 937 N GLU A 136 4.231 7.145 39.362 1.00 25.58 N +ATOM 938 CA GLU A 136 3.277 6.160 38.886 1.00 27.73 C +ATOM 939 C GLU A 136 3.580 5.606 37.481 1.00 23.74 C +ATOM 940 O GLU A 136 3.059 4.590 37.111 1.00 25.65 O +ATOM 941 CB GLU A 136 1.900 6.851 38.840 1.00 30.83 C +ATOM 942 CG GLU A 136 0.740 6.143 38.218 1.00 42.08 C +ATOM 943 CD GLU A 136 -0.536 6.973 38.137 1.00 54.42 C +ATOM 944 OE1 GLU A 136 -0.525 8.221 38.022 1.00 49.14 O +ATOM 945 OE2 GLU A 136 -1.599 6.313 38.197 1.00 57.68 O +ATOM 946 N ILE A 137 4.310 6.417 36.723 1.00 27.27 N +ATOM 947 CA ILE A 137 4.646 6.019 35.336 1.00 25.44 C +ATOM 948 C ILE A 137 5.841 5.075 35.408 1.00 21.73 C +ATOM 949 O ILE A 137 6.854 5.424 36.007 1.00 21.14 O +ATOM 950 CB ILE A 137 4.972 7.275 34.514 1.00 25.19 C +ATOM 951 CG1 ILE A 137 3.700 8.121 34.299 1.00 27.20 C +ATOM 952 CG2 ILE A 137 5.580 6.870 33.155 1.00 23.08 C +ATOM 953 CD1 ILE A 137 2.657 7.495 33.394 1.00 26.05 C +ATOM 954 N LEU A 138 5.718 3.892 34.780 1.00 21.64 N +ATOM 955 CA LEU A 138 6.797 2.917 34.950 1.00 20.93 C +ATOM 956 C LEU A 138 7.771 2.851 33.763 1.00 19.87 C +ATOM 957 O LEU A 138 8.839 2.262 33.970 1.00 22.24 O +ATOM 958 CB LEU A 138 6.197 1.505 35.185 1.00 22.81 C +ATOM 959 CG LEU A 138 5.260 1.457 36.415 1.00 26.65 C +ATOM 960 CD1 LEU A 138 4.596 0.106 36.575 1.00 30.80 C +ATOM 961 CD2 LEU A 138 6.070 1.870 37.642 1.00 28.66 C +ATOM 962 N LEU A 139 7.388 3.590 32.726 1.00 21.68 N +ATOM 963 CA LEU A 139 8.380 3.677 31.595 1.00 19.26 C +ATOM 964 C LEU A 139 7.956 4.966 30.873 1.00 18.90 C +ATOM 965 O LEU A 139 6.763 5.121 30.524 1.00 21.10 O +ATOM 966 CB LEU A 139 8.161 2.505 30.652 1.00 19.12 C +ATOM 967 CG LEU A 139 9.169 2.511 29.484 1.00 19.96 C +ATOM 968 CD1 LEU A 139 10.654 2.496 29.833 1.00 20.74 C +ATOM 969 CD2 LEU A 139 8.807 1.277 28.601 1.00 19.71 C +ATOM 970 N GLY A 140 8.922 5.816 30.666 1.00 17.93 N +ATOM 971 CA GLY A 140 8.678 7.066 29.965 1.00 19.65 C +ATOM 972 C GLY A 140 8.209 6.818 28.520 1.00 21.00 C +ATOM 973 O GLY A 140 8.596 5.825 27.925 1.00 21.88 O +ATOM 974 N SER A 141 7.521 7.807 27.954 1.00 21.39 N +ATOM 975 CA SER A 141 6.972 7.600 26.603 1.00 21.62 C +ATOM 976 C SER A 141 8.031 7.713 25.514 1.00 21.07 C +ATOM 977 O SER A 141 7.820 7.039 24.468 1.00 21.27 O +ATOM 978 CB SER A 141 5.843 8.617 26.289 1.00 22.03 C +ATOM 979 OG SER A 141 6.304 9.951 26.160 1.00 20.82 O +ATOM 980 N VAL A 142 9.124 8.419 25.787 1.00 18.35 N +ATOM 981 CA VAL A 142 10.168 8.476 24.748 1.00 17.62 C +ATOM 982 C VAL A 142 10.814 7.092 24.595 1.00 17.92 C +ATOM 983 O VAL A 142 11.012 6.541 23.522 1.00 18.32 O +ATOM 984 CB VAL A 142 11.232 9.539 24.958 1.00 16.92 C +ATOM 985 CG1 VAL A 142 12.268 9.553 23.834 1.00 21.39 C +ATOM 986 CG2 VAL A 142 10.537 10.925 25.063 1.00 20.08 C +ATOM 987 N THR A 143 11.184 6.512 25.751 1.00 16.93 N +ATOM 988 CA THR A 143 11.804 5.164 25.710 1.00 18.03 C +ATOM 989 C THR A 143 10.841 4.090 25.207 1.00 19.32 C +ATOM 990 O THR A 143 11.292 3.328 24.345 1.00 17.08 O +ATOM 991 CB THR A 143 12.292 4.788 27.122 1.00 18.97 C +ATOM 992 OG1 THR A 143 13.210 5.835 27.490 1.00 18.33 O +ATOM 993 CG2 THR A 143 13.056 3.490 27.053 1.00 18.39 C +ATOM 994 N GLU A 144 9.559 4.133 25.594 1.00 18.78 N +ATOM 995 CA GLU A 144 8.616 3.167 25.054 1.00 18.34 C +ATOM 996 C GLU A 144 8.527 3.278 23.535 1.00 17.25 C +ATOM 997 O GLU A 144 8.572 2.254 22.836 1.00 18.01 O +ATOM 998 CB GLU A 144 7.239 3.286 25.725 1.00 21.71 C +ATOM 999 CG GLU A 144 6.347 2.146 25.279 1.00 23.06 C +ATOM 1000 CD GLU A 144 5.087 1.981 26.109 1.00 34.19 C +ATOM 1001 OE1 GLU A 144 4.985 2.637 27.167 1.00 29.73 O +ATOM 1002 OE2 GLU A 144 4.247 1.194 25.649 1.00 28.74 O +ATOM 1003 N ASN A 145 8.415 4.517 23.032 1.00 18.20 N +ATOM 1004 CA ASN A 145 8.322 4.654 21.563 1.00 17.55 C +ATOM 1005 C ASN A 145 9.625 4.176 20.906 1.00 17.38 C +ATOM 1006 O ASN A 145 9.491 3.593 19.818 1.00 18.64 O +ATOM 1007 CB ASN A 145 8.019 6.098 21.185 1.00 17.74 C +ATOM 1008 CG ASN A 145 6.551 6.468 21.269 1.00 23.79 C +ATOM 1009 OD1 ASN A 145 5.702 5.790 20.661 1.00 24.42 O +ATOM 1010 ND2 ASN A 145 6.143 7.520 21.990 1.00 25.26 N +ATOM 1011 N VAL A 146 10.767 4.591 21.447 1.00 15.18 N +ATOM 1012 CA VAL A 146 12.014 4.171 20.725 1.00 18.06 C +ATOM 1013 C VAL A 146 12.152 2.677 20.699 1.00 20.42 C +ATOM 1014 O VAL A 146 12.452 2.106 19.641 1.00 20.67 O +ATOM 1015 CB VAL A 146 13.264 4.817 21.383 1.00 17.76 C +ATOM 1016 CG1 VAL A 146 14.582 4.256 20.859 1.00 16.29 C +ATOM 1017 CG2 VAL A 146 13.112 6.346 21.199 1.00 19.12 C +ATOM 1018 N ILE A 147 11.916 1.959 21.824 1.00 16.62 N +ATOM 1019 CA ILE A 147 11.925 0.486 21.800 1.00 17.53 C +ATOM 1020 C ILE A 147 10.949 -0.094 20.792 1.00 17.71 C +ATOM 1021 O ILE A 147 11.313 -1.035 20.064 1.00 20.41 O +ATOM 1022 CB ILE A 147 11.526 -0.106 23.194 1.00 15.81 C +ATOM 1023 CG1 ILE A 147 12.653 0.352 24.136 1.00 20.10 C +ATOM 1024 CG2 ILE A 147 11.426 -1.622 23.060 1.00 22.12 C +ATOM 1025 CD1 ILE A 147 12.203 0.070 25.591 1.00 20.02 C +ATOM 1026 N LYS A 148 9.761 0.444 20.683 1.00 16.81 N +ATOM 1027 CA LYS A 148 8.785 -0.161 19.770 1.00 16.79 C +ATOM 1028 C LYS A 148 9.051 0.219 18.320 1.00 20.37 C +ATOM 1029 O LYS A 148 8.626 -0.564 17.473 1.00 20.71 O +ATOM 1030 CB LYS A 148 7.386 0.282 20.241 1.00 18.08 C +ATOM 1031 CG LYS A 148 6.964 -0.475 21.515 1.00 17.76 C +ATOM 1032 CD LYS A 148 5.602 0.029 21.986 1.00 18.75 C +ATOM 1033 CE LYS A 148 4.994 -0.869 23.067 1.00 19.90 C +ATOM 1034 NZ LYS A 148 3.700 -0.326 23.607 1.00 23.64 N +ATOM 1035 N LYS A 149 9.660 1.367 18.023 1.00 18.99 N +ATOM 1036 CA LYS A 149 9.769 1.811 16.620 1.00 19.19 C +ATOM 1037 C LYS A 149 11.155 1.553 16.047 1.00 23.70 C +ATOM 1038 O LYS A 149 11.241 1.393 14.802 1.00 21.98 O +ATOM 1039 CB LYS A 149 9.409 3.332 16.608 1.00 19.50 C +ATOM 1040 CG LYS A 149 7.917 3.532 16.902 1.00 25.36 C +ATOM 1041 CD LYS A 149 7.603 4.992 17.227 1.00 28.74 C +ATOM 1042 CE LYS A 149 6.097 5.224 17.324 1.00 34.45 C +ATOM 1043 NZ LYS A 149 5.456 5.250 15.974 1.00 34.35 N +ATOM 1044 N SER A 150 12.225 1.587 16.857 1.00 18.68 N +ATOM 1045 CA SER A 150 13.561 1.337 16.346 1.00 19.73 C +ATOM 1046 C SER A 150 13.884 -0.130 16.194 1.00 19.56 C +ATOM 1047 O SER A 150 13.484 -0.947 17.019 1.00 20.76 O +ATOM 1048 CB SER A 150 14.597 1.947 17.323 1.00 19.93 C +ATOM 1049 OG SER A 150 15.910 1.781 16.775 1.00 17.76 O +ATOM 1050 N ASN A 151 14.709 -0.516 15.197 1.00 17.47 N +ATOM 1051 CA ASN A 151 15.188 -1.907 15.197 1.00 18.95 C +ATOM 1052 C ASN A 151 16.554 -2.059 15.844 1.00 19.07 C +ATOM 1053 O ASN A 151 17.136 -3.165 15.841 1.00 19.91 O +ATOM 1054 CB ASN A 151 15.211 -2.476 13.756 1.00 22.42 C +ATOM 1055 CG ASN A 151 16.167 -1.715 12.880 1.00 24.49 C +ATOM 1056 OD1 ASN A 151 17.040 -0.971 13.326 1.00 23.22 O +ATOM 1057 ND2 ASN A 151 16.005 -1.862 11.539 1.00 26.03 N +ATOM 1058 N LYS A 152 17.074 -1.009 16.516 1.00 18.68 N +ATOM 1059 CA LYS A 152 18.368 -1.055 17.180 1.00 17.10 C +ATOM 1060 C LYS A 152 18.196 -1.618 18.612 1.00 19.16 C +ATOM 1061 O LYS A 152 17.128 -1.445 19.224 1.00 19.37 O +ATOM 1062 CB LYS A 152 18.947 0.366 17.384 1.00 18.68 C +ATOM 1063 CG LYS A 152 19.171 1.135 16.072 1.00 18.87 C +ATOM 1064 CD LYS A 152 20.169 0.365 15.210 1.00 21.21 C +ATOM 1065 CE LYS A 152 20.471 1.151 13.938 1.00 25.84 C +ATOM 1066 NZ LYS A 152 21.500 0.492 13.066 1.00 27.43 N +ATOM 1067 N PRO A 153 19.192 -2.332 19.089 1.00 18.79 N +ATOM 1068 CA PRO A 153 19.198 -2.788 20.489 1.00 18.24 C +ATOM 1069 C PRO A 153 19.127 -1.537 21.384 1.00 17.32 C +ATOM 1070 O PRO A 153 19.705 -0.514 21.062 1.00 16.33 O +ATOM 1071 CB PRO A 153 20.560 -3.462 20.673 1.00 16.03 C +ATOM 1072 CG PRO A 153 20.996 -3.798 19.259 1.00 19.25 C +ATOM 1073 CD PRO A 153 20.530 -2.581 18.442 1.00 18.04 C +ATOM 1074 N VAL A 154 18.365 -1.577 22.470 1.00 16.68 N +ATOM 1075 CA VAL A 154 18.223 -0.439 23.390 1.00 16.60 C +ATOM 1076 C VAL A 154 18.563 -0.941 24.795 1.00 16.14 C +ATOM 1077 O VAL A 154 17.886 -1.819 25.327 1.00 18.75 O +ATOM 1078 CB VAL A 154 16.812 0.160 23.429 1.00 16.66 C +ATOM 1079 CG1 VAL A 154 16.595 1.330 24.393 1.00 16.87 C +ATOM 1080 CG2 VAL A 154 16.426 0.703 22.037 1.00 19.74 C +ATOM 1081 N LEU A 155 19.558 -0.227 25.387 1.00 17.83 N +ATOM 1082 CA LEU A 155 19.855 -0.496 26.808 1.00 16.89 C +ATOM 1083 C LEU A 155 19.079 0.545 27.614 1.00 19.17 C +ATOM 1084 O LEU A 155 19.292 1.746 27.516 1.00 19.79 O +ATOM 1085 CB LEU A 155 21.381 -0.341 26.993 1.00 15.95 C +ATOM 1086 CG LEU A 155 21.816 -0.487 28.485 1.00 23.63 C +ATOM 1087 CD1 LEU A 155 21.222 -1.720 29.153 1.00 23.04 C +ATOM 1088 CD2 LEU A 155 23.351 -0.521 28.557 1.00 22.58 C +ATOM 1089 N VAL A 156 18.101 0.072 28.360 1.00 17.04 N +ATOM 1090 CA VAL A 156 17.274 0.914 29.228 1.00 16.68 C +ATOM 1091 C VAL A 156 17.942 0.955 30.615 1.00 19.16 C +ATOM 1092 O VAL A 156 17.990 -0.057 31.285 1.00 20.91 O +ATOM 1093 CB VAL A 156 15.866 0.359 29.329 1.00 18.11 C +ATOM 1094 CG1 VAL A 156 15.007 1.333 30.173 1.00 19.66 C +ATOM 1095 CG2 VAL A 156 15.259 0.248 27.892 1.00 19.90 C +ATOM 1096 N VAL A 157 18.265 2.170 31.036 1.00 18.96 N +ATOM 1097 CA VAL A 157 18.895 2.336 32.373 1.00 20.12 C +ATOM 1098 C VAL A 157 17.849 2.933 33.287 1.00 22.25 C +ATOM 1099 O VAL A 157 17.255 3.974 32.994 1.00 19.75 O +ATOM 1100 CB VAL A 157 20.095 3.280 32.276 1.00 20.76 C +ATOM 1101 CG1 VAL A 157 20.678 3.576 33.671 1.00 22.26 C +ATOM 1102 CG2 VAL A 157 21.174 2.697 31.375 1.00 20.18 C +ATOM 1103 N LYS A 158 17.509 2.245 34.405 1.00 18.51 N +ATOM 1104 CA LYS A 158 16.395 2.653 35.212 1.00 18.82 C +ATOM 1105 C LYS A 158 16.715 3.886 36.115 1.00 20.78 C +ATOM 1106 O LYS A 158 17.827 4.120 36.522 1.00 23.19 O +ATOM 1107 CB LYS A 158 15.948 1.530 36.165 1.00 20.34 C +ATOM 1108 CG LYS A 158 15.594 0.212 35.460 1.00 23.18 C +ATOM 1109 CD LYS A 158 14.544 0.389 34.369 1.00 19.81 C +ATOM 1110 CE LYS A 158 13.206 0.921 34.837 1.00 22.34 C +ATOM 1111 NZ LYS A 158 12.475 -0.012 35.795 1.00 24.78 N +ATOM 1112 N ARG A 159 15.616 4.557 36.421 1.00 21.55 N +ATOM 1113 CA ARG A 159 15.670 5.721 37.297 1.00 21.29 C +ATOM 1114 C ARG A 159 16.160 5.296 38.694 1.00 24.53 C +ATOM 1115 O ARG A 159 16.122 4.118 39.036 1.00 23.71 O +ATOM 1116 CB ARG A 159 14.278 6.352 37.341 1.00 19.38 C +ATOM 1117 CG ARG A 159 13.194 5.467 37.913 1.00 19.92 C +ATOM 1118 CD ARG A 159 11.855 6.195 38.023 1.00 23.69 C +ATOM 1119 NE ARG A 159 10.808 5.280 38.422 1.00 20.64 N +ATOM 1120 CZ ARG A 159 9.503 5.567 38.413 1.00 19.81 C +ATOM 1121 NH1 ARG A 159 9.150 6.788 37.991 1.00 22.15 N +ATOM 1122 NH2 ARG A 159 8.610 4.665 38.743 1.00 25.39 N +ATOM 1123 N LYS A 160 16.427 6.347 39.479 1.00 22.49 N +ATOM 1124 CA LYS A 160 16.814 5.985 40.886 1.00 21.37 C +ATOM 1125 C LYS A 160 15.670 5.268 41.542 1.00 22.36 C +ATOM 1126 O LYS A 160 14.488 5.594 41.363 1.00 26.41 O +ATOM 1127 CB LYS A 160 17.057 7.339 41.599 1.00 19.86 C +ATOM 1128 CG LYS A 160 18.447 7.858 41.365 1.00 26.41 C +ATOM 1129 CD LYS A 160 18.724 8.948 42.395 1.00 44.21 C +ATOM 1130 CE LYS A 160 18.061 10.256 42.047 1.00 48.30 C +ATOM 1131 NZ LYS A 160 19.036 11.351 42.389 1.00 49.46 N +ATOM 1132 N ASN A 161 15.945 4.424 42.548 1.00 23.19 N +ATOM 1133 CA ASN A 161 14.949 3.705 43.303 1.00 28.02 C +ATOM 1134 C ASN A 161 14.301 4.602 44.365 1.00 27.74 C +ATOM 1135 O ASN A 161 13.181 4.306 44.769 1.00 33.69 O +ATOM 1136 CB ASN A 161 15.518 2.472 44.022 1.00 28.97 C +ATOM 1137 CG ASN A 161 16.184 1.489 43.083 1.00 30.26 C +ATOM 1138 OD1 ASN A 161 15.518 1.084 42.129 1.00 32.48 O +ATOM 1139 ND2 ASN A 161 17.435 1.157 43.374 1.00 35.46 N +ATOM 1140 N SER A 162 14.926 5.709 44.713 1.00 29.58 N +ATOM 1141 CA SER A 162 14.436 6.681 45.669 1.00 36.38 C +ATOM 1142 C SER A 162 13.135 7.362 45.272 1.00 36.83 C +ATOM 1143 O SER A 162 12.626 8.137 46.133 1.00 33.86 O +ATOM 1144 CB SER A 162 15.511 7.807 45.803 1.00 31.63 C +ATOM 1145 OG SER A 162 16.583 7.305 46.558 1.00 50.72 O +ATOM 1146 OXT SER A 162 12.896 7.584 44.062 1.00 38.32 O +TER 1147 SER A 162 +ATOM 1148 N VAL B1003 29.585 1.343 37.460 1.00 35.13 N +ATOM 1149 CA VAL B1003 28.964 0.266 36.605 1.00 35.46 C +ATOM 1150 C VAL B1003 30.014 -0.670 36.046 1.00 34.73 C +ATOM 1151 O VAL B1003 30.956 -0.266 35.356 1.00 35.19 O +ATOM 1152 CB VAL B1003 28.148 0.880 35.449 1.00 38.61 C +ATOM 1153 CG1 VAL B1003 27.575 -0.201 34.546 1.00 44.30 C +ATOM 1154 CG2 VAL B1003 27.050 1.811 35.955 1.00 31.24 C +ATOM 1155 N MET B1004 29.791 -1.979 36.183 1.00 33.44 N +ATOM 1156 CA MET B1004 30.659 -2.987 35.594 1.00 35.02 C +ATOM 1157 C MET B1004 29.739 -4.150 35.214 1.00 35.70 C +ATOM 1158 O MET B1004 28.857 -4.426 36.024 1.00 37.73 O +ATOM 1159 CB MET B1004 31.715 -3.479 36.610 1.00 41.14 C +ATOM 1160 CG MET B1004 32.672 -4.472 35.946 1.00 52.61 C +ATOM 1161 SD MET B1004 34.197 -4.718 36.874 1.00 58.58 S +ATOM 1162 CE MET B1004 33.538 -5.471 38.359 1.00 54.45 C +ATOM 1163 N TYR B1005 29.846 -4.724 34.030 1.00 30.42 N +ATOM 1164 CA TYR B1005 28.918 -5.790 33.676 1.00 26.26 C +ATOM 1165 C TYR B1005 29.604 -7.125 33.950 1.00 31.38 C +ATOM 1166 O TYR B1005 30.245 -7.699 33.070 1.00 35.45 O +ATOM 1167 CB TYR B1005 28.535 -5.667 32.197 1.00 27.72 C +ATOM 1168 CG TYR B1005 27.902 -4.323 31.860 1.00 22.39 C +ATOM 1169 CD1 TYR B1005 26.729 -3.866 32.425 1.00 25.98 C +ATOM 1170 CD2 TYR B1005 28.593 -3.511 30.960 1.00 26.34 C +ATOM 1171 CE1 TYR B1005 26.222 -2.614 32.094 1.00 26.75 C +ATOM 1172 CE2 TYR B1005 28.091 -2.265 30.617 1.00 25.61 C +ATOM 1173 CZ TYR B1005 26.911 -1.840 31.188 1.00 24.55 C +ATOM 1174 OH TYR B1005 26.411 -0.601 30.860 1.00 23.67 O +ATOM 1175 N LYS B1006 29.698 -7.504 35.221 1.00 26.71 N +ATOM 1176 CA LYS B1006 30.336 -8.765 35.587 1.00 26.68 C +ATOM 1177 C LYS B1006 29.359 -9.922 35.552 1.00 24.83 C +ATOM 1178 O LYS B1006 29.786 -11.006 35.167 1.00 28.02 O +ATOM 1179 CB LYS B1006 30.896 -8.600 37.030 1.00 27.60 C +ATOM 1180 CG LYS B1006 31.659 -9.844 37.467 1.00 36.43 C +ATOM 1181 CD LYS B1006 32.579 -9.600 38.655 1.00 40.92 C +ATOM 1182 CE LYS B1006 33.496 -10.798 38.864 1.00 49.28 C +ATOM 1183 NZ LYS B1006 34.773 -10.415 39.533 1.00 53.48 N +ATOM 1184 N LYS B1007 28.096 -9.701 35.931 1.00 23.39 N +ATOM 1185 CA LYS B1007 27.125 -10.784 35.983 1.00 21.67 C +ATOM 1186 C LYS B1007 25.887 -10.428 35.180 1.00 20.96 C +ATOM 1187 O LYS B1007 25.292 -9.341 35.335 1.00 22.01 O +ATOM 1188 CB LYS B1007 26.759 -11.054 37.461 1.00 25.84 C +ATOM 1189 CG LYS B1007 25.906 -12.311 37.620 1.00 30.47 C +ATOM 1190 CD LYS B1007 25.449 -12.431 39.084 1.00 30.93 C +ATOM 1191 CE LYS B1007 26.678 -12.651 39.975 1.00 35.33 C +ATOM 1192 NZ LYS B1007 26.196 -13.312 41.240 1.00 41.27 N +ATOM 1193 N ILE B1008 25.571 -11.251 34.180 1.00 19.44 N +ATOM 1194 CA ILE B1008 24.430 -11.015 33.284 1.00 20.96 C +ATOM 1195 C ILE B1008 23.302 -12.017 33.514 1.00 22.70 C +ATOM 1196 O ILE B1008 23.561 -13.238 33.657 1.00 23.78 O +ATOM 1197 CB ILE B1008 24.953 -11.249 31.826 1.00 21.31 C +ATOM 1198 CG1 ILE B1008 26.015 -10.233 31.491 1.00 21.64 C +ATOM 1199 CG2 ILE B1008 23.812 -11.190 30.807 1.00 21.96 C +ATOM 1200 CD1 ILE B1008 26.931 -10.655 30.320 1.00 25.01 C +ATOM 1201 N LEU B1009 22.062 -11.539 33.460 1.00 21.30 N +ATOM 1202 CA LEU B1009 20.912 -12.458 33.476 1.00 20.76 C +ATOM 1203 C LEU B1009 20.467 -12.615 32.022 1.00 20.85 C +ATOM 1204 O LEU B1009 20.197 -11.584 31.387 1.00 22.84 O +ATOM 1205 CB LEU B1009 19.694 -12.004 34.286 1.00 20.23 C +ATOM 1206 CG LEU B1009 18.413 -12.851 34.230 1.00 20.22 C +ATOM 1207 CD1 LEU B1009 18.689 -14.281 34.760 1.00 26.15 C +ATOM 1208 CD2 LEU B1009 17.261 -12.264 35.043 1.00 18.78 C +ATOM 1209 N TYR B1010 20.378 -13.850 31.501 1.00 19.35 N +ATOM 1210 CA TYR B1010 19.945 -14.055 30.136 1.00 20.66 C +ATOM 1211 C TYR B1010 18.778 -15.032 30.189 1.00 19.37 C +ATOM 1212 O TYR B1010 18.962 -16.255 30.370 1.00 20.56 O +ATOM 1213 CB TYR B1010 21.078 -14.651 29.254 1.00 19.84 C +ATOM 1214 CG TYR B1010 20.610 -15.178 27.926 1.00 20.34 C +ATOM 1215 CD1 TYR B1010 19.809 -14.379 27.096 1.00 18.64 C +ATOM 1216 CD2 TYR B1010 20.949 -16.451 27.481 1.00 21.53 C +ATOM 1217 CE1 TYR B1010 19.378 -14.846 25.868 1.00 20.39 C +ATOM 1218 CE2 TYR B1010 20.513 -16.919 26.249 1.00 22.79 C +ATOM 1219 CZ TYR B1010 19.734 -16.120 25.464 1.00 21.65 C +ATOM 1220 OH TYR B1010 19.267 -16.563 24.227 1.00 22.85 O +ATOM 1221 N PRO B1011 17.570 -14.512 30.216 1.00 17.80 N +ATOM 1222 CA PRO B1011 16.369 -15.335 30.251 1.00 18.57 C +ATOM 1223 C PRO B1011 15.994 -15.698 28.809 1.00 18.93 C +ATOM 1224 O PRO B1011 15.904 -14.819 27.959 1.00 20.28 O +ATOM 1225 CB PRO B1011 15.319 -14.400 30.841 1.00 24.03 C +ATOM 1226 CG PRO B1011 15.748 -12.996 30.495 1.00 19.94 C +ATOM 1227 CD PRO B1011 17.225 -13.062 30.203 1.00 20.14 C +ATOM 1228 N THR B1012 15.839 -16.997 28.564 1.00 20.05 N +ATOM 1229 CA THR B1012 15.507 -17.411 27.200 1.00 20.07 C +ATOM 1230 C THR B1012 14.273 -18.285 27.155 1.00 21.78 C +ATOM 1231 O THR B1012 14.063 -19.104 28.063 1.00 21.90 O +ATOM 1232 CB THR B1012 16.710 -18.192 26.579 1.00 21.03 C +ATOM 1233 OG1 THR B1012 16.262 -18.616 25.286 1.00 22.37 O +ATOM 1234 CG2 THR B1012 17.072 -19.436 27.370 1.00 19.65 C +ATOM 1235 N ASP B1013 13.435 -18.100 26.142 1.00 17.46 N +ATOM 1236 CA ASP B1013 12.290 -18.943 25.870 1.00 22.09 C +ATOM 1237 C ASP B1013 12.560 -19.789 24.628 1.00 21.58 C +ATOM 1238 O ASP B1013 11.641 -20.405 24.084 1.00 21.40 O +ATOM 1239 CB ASP B1013 11.035 -18.049 25.631 1.00 18.89 C +ATOM 1240 CG ASP B1013 11.274 -17.043 24.517 1.00 21.00 C +ATOM 1241 OD1 ASP B1013 12.399 -17.026 23.951 1.00 21.50 O +ATOM 1242 OD2 ASP B1013 10.378 -16.209 24.219 1.00 21.48 O +ATOM 1243 N PHE B1014 13.818 -19.857 24.217 1.00 21.15 N +ATOM 1244 CA PHE B1014 14.256 -20.632 23.040 1.00 24.21 C +ATOM 1245 C PHE B1014 13.656 -20.113 21.750 1.00 24.29 C +ATOM 1246 O PHE B1014 13.672 -20.840 20.719 1.00 23.79 O +ATOM 1247 CB PHE B1014 14.060 -22.158 23.180 1.00 29.80 C +ATOM 1248 CG PHE B1014 14.437 -22.629 24.574 1.00 23.70 C +ATOM 1249 CD1 PHE B1014 15.717 -22.446 25.045 1.00 24.01 C +ATOM 1250 CD2 PHE B1014 13.488 -23.187 25.411 1.00 26.25 C +ATOM 1251 CE1 PHE B1014 16.107 -22.829 26.326 1.00 24.17 C +ATOM 1252 CE2 PHE B1014 13.836 -23.571 26.703 1.00 23.61 C +ATOM 1253 CZ PHE B1014 15.147 -23.388 27.126 1.00 20.92 C +ATOM 1254 N SER B1015 13.256 -18.839 21.722 1.00 20.15 N +ATOM 1255 CA SER B1015 12.667 -18.273 20.495 1.00 21.16 C +ATOM 1256 C SER B1015 13.734 -17.720 19.559 1.00 20.93 C +ATOM 1257 O SER B1015 14.893 -17.581 19.935 1.00 20.45 O +ATOM 1258 CB SER B1015 11.720 -17.117 20.834 1.00 23.94 C +ATOM 1259 OG SER B1015 12.474 -16.061 21.460 1.00 19.58 O +ATOM 1260 N GLU B1016 13.368 -17.494 18.284 1.00 20.02 N +ATOM 1261 CA GLU B1016 14.339 -16.892 17.373 1.00 22.24 C +ATOM 1262 C GLU B1016 14.881 -15.577 17.916 1.00 20.29 C +ATOM 1263 O GLU B1016 16.055 -15.255 17.736 1.00 21.27 O +ATOM 1264 CB GLU B1016 13.619 -16.656 16.055 1.00 25.66 C +ATOM 1265 CG GLU B1016 14.192 -15.744 15.010 1.00 35.07 C +ATOM 1266 CD GLU B1016 13.126 -15.613 13.903 1.00 40.45 C +ATOM 1267 OE1 GLU B1016 13.166 -16.609 13.130 1.00 30.14 O +ATOM 1268 OE2 GLU B1016 12.340 -14.631 13.884 1.00 33.39 O +ATOM 1269 N THR B1017 13.980 -14.729 18.467 1.00 18.99 N +ATOM 1270 CA THR B1017 14.495 -13.439 18.970 1.00 17.43 C +ATOM 1271 C THR B1017 15.407 -13.639 20.184 1.00 18.74 C +ATOM 1272 O THR B1017 16.437 -12.973 20.272 1.00 19.74 O +ATOM 1273 CB THR B1017 13.306 -12.524 19.373 1.00 18.96 C +ATOM 1274 OG1 THR B1017 12.456 -12.353 18.200 1.00 21.27 O +ATOM 1275 CG2 THR B1017 13.827 -11.127 19.642 1.00 17.11 C +ATOM 1276 N ALA B1018 15.092 -14.552 21.079 1.00 18.06 N +ATOM 1277 CA ALA B1018 16.010 -14.813 22.210 1.00 18.36 C +ATOM 1278 C ALA B1018 17.367 -15.262 21.665 1.00 19.30 C +ATOM 1279 O ALA B1018 18.426 -15.064 22.274 1.00 22.26 O +ATOM 1280 CB ALA B1018 15.398 -15.851 23.170 1.00 20.27 C +ATOM 1281 N GLU B1019 17.408 -16.049 20.558 1.00 19.08 N +ATOM 1282 CA GLU B1019 18.714 -16.441 19.981 1.00 19.82 C +ATOM 1283 C GLU B1019 19.492 -15.268 19.446 1.00 18.88 C +ATOM 1284 O GLU B1019 20.717 -15.261 19.557 1.00 21.01 O +ATOM 1285 CB GLU B1019 18.478 -17.487 18.868 1.00 22.52 C +ATOM 1286 CG GLU B1019 18.251 -18.851 19.541 1.00 25.55 C +ATOM 1287 CD GLU B1019 19.606 -19.478 19.905 1.00 31.04 C +ATOM 1288 OE1 GLU B1019 20.587 -19.522 19.109 1.00 34.52 O +ATOM 1289 OE2 GLU B1019 19.659 -19.959 21.069 1.00 39.76 O +ATOM 1290 N ILE B1020 18.826 -14.192 18.935 1.00 18.56 N +ATOM 1291 CA ILE B1020 19.545 -12.992 18.593 1.00 18.19 C +ATOM 1292 C ILE B1020 20.175 -12.396 19.854 1.00 20.34 C +ATOM 1293 O ILE B1020 21.313 -11.924 19.826 1.00 18.82 O +ATOM 1294 CB ILE B1020 18.679 -11.904 17.913 1.00 19.68 C +ATOM 1295 CG1 ILE B1020 17.941 -12.565 16.730 1.00 21.95 C +ATOM 1296 CG2 ILE B1020 19.565 -10.773 17.390 1.00 19.96 C +ATOM 1297 CD1 ILE B1020 16.981 -11.599 16.033 1.00 23.87 C +ATOM 1298 N ALA B1021 19.395 -12.332 20.907 1.00 19.49 N +ATOM 1299 CA ALA B1021 19.913 -11.783 22.189 1.00 20.28 C +ATOM 1300 C ALA B1021 21.105 -12.556 22.677 1.00 20.14 C +ATOM 1301 O ALA B1021 21.954 -11.978 23.366 1.00 19.18 O +ATOM 1302 CB ALA B1021 18.783 -11.831 23.237 1.00 20.41 C +ATOM 1303 N LEU B1022 21.232 -13.882 22.447 1.00 18.31 N +ATOM 1304 CA LEU B1022 22.439 -14.607 22.827 1.00 18.38 C +ATOM 1305 C LEU B1022 23.670 -14.012 22.201 1.00 17.72 C +ATOM 1306 O LEU B1022 24.776 -14.013 22.798 1.00 20.25 O +ATOM 1307 CB LEU B1022 22.248 -16.098 22.457 1.00 21.19 C +ATOM 1308 CG LEU B1022 23.437 -17.000 22.763 1.00 22.76 C +ATOM 1309 CD1 LEU B1022 23.803 -16.988 24.221 1.00 23.39 C +ATOM 1310 CD2 LEU B1022 22.980 -18.431 22.354 1.00 21.84 C +ATOM 1311 N LYS B1023 23.595 -13.537 20.933 1.00 20.35 N +ATOM 1312 CA LYS B1023 24.719 -12.907 20.292 1.00 19.88 C +ATOM 1313 C LYS B1023 25.252 -11.721 21.124 1.00 19.32 C +ATOM 1314 O LYS B1023 26.465 -11.508 21.155 1.00 20.16 O +ATOM 1315 CB LYS B1023 24.394 -12.398 18.885 1.00 21.68 C +ATOM 1316 CG LYS B1023 23.811 -13.516 17.990 1.00 28.05 C +ATOM 1317 CD LYS B1023 23.493 -12.918 16.613 1.00 34.19 C +ATOM 1318 CE LYS B1023 23.364 -13.942 15.517 1.00 53.21 C +ATOM 1319 NZ LYS B1023 24.509 -14.871 15.292 1.00 53.35 N +ATOM 1320 N HIS B1024 24.314 -10.969 21.696 1.00 17.27 N +ATOM 1321 CA HIS B1024 24.690 -9.795 22.509 1.00 20.79 C +ATOM 1322 C HIS B1024 25.260 -10.238 23.836 1.00 22.26 C +ATOM 1323 O HIS B1024 26.258 -9.646 24.277 1.00 20.94 O +ATOM 1324 CB HIS B1024 23.469 -8.865 22.733 1.00 19.13 C +ATOM 1325 CG HIS B1024 23.069 -8.264 21.408 1.00 19.83 C +ATOM 1326 ND1 HIS B1024 23.407 -6.947 21.120 1.00 20.99 N +ATOM 1327 CD2 HIS B1024 22.369 -8.773 20.364 1.00 19.69 C +ATOM 1328 CE1 HIS B1024 22.949 -6.693 19.894 1.00 17.08 C +ATOM 1329 NE2 HIS B1024 22.319 -7.777 19.372 1.00 19.15 N +ATOM 1330 N VAL B1025 24.747 -11.306 24.446 1.00 21.17 N +ATOM 1331 CA VAL B1025 25.413 -11.816 25.658 1.00 19.65 C +ATOM 1332 C VAL B1025 26.877 -12.143 25.377 1.00 21.73 C +ATOM 1333 O VAL B1025 27.782 -11.835 26.174 1.00 21.06 O +ATOM 1334 CB VAL B1025 24.694 -13.074 26.176 1.00 19.52 C +ATOM 1335 CG1 VAL B1025 25.398 -13.658 27.423 1.00 20.04 C +ATOM 1336 CG2 VAL B1025 23.241 -12.700 26.542 1.00 20.98 C +ATOM 1337 N LYS B1026 27.113 -12.819 24.264 1.00 20.63 N +ATOM 1338 CA LYS B1026 28.498 -13.157 23.868 1.00 23.08 C +ATOM 1339 C LYS B1026 29.332 -11.928 23.653 1.00 23.63 C +ATOM 1340 O LYS B1026 30.530 -11.870 24.031 1.00 24.20 O +ATOM 1341 CB LYS B1026 28.481 -14.084 22.620 1.00 19.50 C +ATOM 1342 CG LYS B1026 27.835 -15.442 22.986 1.00 21.87 C +ATOM 1343 CD LYS B1026 27.607 -16.325 21.752 1.00 30.00 C +ATOM 1344 CE LYS B1026 28.863 -16.628 20.959 1.00 33.44 C +ATOM 1345 NZ LYS B1026 28.559 -17.432 19.717 1.00 31.93 N +ATOM 1346 N ALA B1027 28.758 -10.834 23.099 1.00 21.31 N +ATOM 1347 CA ALA B1027 29.515 -9.614 22.903 1.00 20.79 C +ATOM 1348 C ALA B1027 29.943 -8.907 24.156 1.00 22.99 C +ATOM 1349 O ALA B1027 30.863 -8.064 24.133 1.00 26.61 O +ATOM 1350 CB ALA B1027 28.737 -8.687 21.938 1.00 22.62 C +ATOM 1351 N PHE B1028 29.270 -9.186 25.287 1.00 22.52 N +ATOM 1352 CA PHE B1028 29.661 -8.569 26.555 1.00 24.37 C +ATOM 1353 C PHE B1028 30.929 -9.221 27.121 1.00 26.33 C +ATOM 1354 O PHE B1028 31.382 -8.742 28.138 1.00 23.96 O +ATOM 1355 CB PHE B1028 28.511 -8.656 27.551 1.00 22.91 C +ATOM 1356 CG PHE B1028 27.589 -7.476 27.532 1.00 20.35 C +ATOM 1357 CD1 PHE B1028 26.857 -7.161 26.408 1.00 21.37 C +ATOM 1358 CD2 PHE B1028 27.467 -6.630 28.633 1.00 23.79 C +ATOM 1359 CE1 PHE B1028 26.012 -6.071 26.373 1.00 20.31 C +ATOM 1360 CE2 PHE B1028 26.633 -5.539 28.593 1.00 26.39 C +ATOM 1361 CZ PHE B1028 25.905 -5.243 27.464 1.00 24.37 C +ATOM 1362 N LYS B1029 31.409 -10.334 26.567 1.00 27.31 N +ATOM 1363 CA LYS B1029 32.642 -10.939 27.100 1.00 27.13 C +ATOM 1364 C LYS B1029 33.870 -10.052 26.899 1.00 32.26 C +ATOM 1365 O LYS B1029 34.037 -9.568 25.784 1.00 35.63 O +ATOM 1366 CB LYS B1029 32.943 -12.257 26.342 1.00 28.33 C +ATOM 1367 CG LYS B1029 33.958 -13.146 27.066 1.00 29.10 C +ATOM 1368 CD LYS B1029 33.464 -13.463 28.467 1.00 30.01 C +ATOM 1369 CE LYS B1029 34.459 -14.176 29.363 1.00 34.12 C +ATOM 1370 NZ LYS B1029 35.577 -13.298 29.792 1.00 31.93 N +ATOM 1371 N THR B1030 34.713 -9.829 27.895 1.00 32.00 N +ATOM 1372 CA THR B1030 36.006 -9.187 27.759 1.00 38.16 C +ATOM 1373 C THR B1030 37.093 -10.164 28.238 1.00 39.60 C +ATOM 1374 O THR B1030 36.809 -11.353 28.375 1.00 40.23 O +ATOM 1375 CB THR B1030 36.184 -7.919 28.612 1.00 35.67 C +ATOM 1376 OG1 THR B1030 36.199 -8.296 30.005 1.00 42.90 O +ATOM 1377 CG2 THR B1030 35.017 -6.960 28.446 1.00 41.90 C +ATOM 1378 N LEU B1031 38.246 -9.651 28.670 1.00 41.92 N +ATOM 1379 CA LEU B1031 39.311 -10.469 29.223 1.00 42.90 C +ATOM 1380 C LEU B1031 39.079 -10.757 30.707 1.00 43.85 C +ATOM 1381 O LEU B1031 39.775 -11.597 31.299 1.00 44.16 O +ATOM 1382 CB LEU B1031 40.681 -9.771 29.114 1.00 44.48 C +ATOM 1383 CG LEU B1031 41.111 -9.410 27.690 1.00 48.51 C +ATOM 1384 CD1 LEU B1031 42.314 -8.482 27.651 1.00 51.97 C +ATOM 1385 CD2 LEU B1031 41.384 -10.693 26.914 1.00 56.21 C +ATOM 1386 N LYS B1032 38.160 -10.024 31.324 1.00 41.51 N +ATOM 1387 CA LYS B1032 37.925 -10.166 32.755 1.00 41.79 C +ATOM 1388 C LYS B1032 37.070 -11.387 33.016 1.00 40.12 C +ATOM 1389 O LYS B1032 36.660 -12.022 32.048 1.00 41.62 O +ATOM 1390 CB LYS B1032 37.265 -8.917 33.351 1.00 50.90 C +ATOM 1391 CG LYS B1032 38.207 -7.718 33.357 1.00 55.52 C +ATOM 1392 CD LYS B1032 37.780 -6.681 34.383 1.00 57.73 C +ATOM 1393 CE LYS B1032 38.867 -5.636 34.578 1.00 59.05 C +ATOM 1394 NZ LYS B1032 38.497 -4.661 35.645 1.00 60.75 N +ATOM 1395 N ALA B1033 36.882 -11.722 34.280 1.00 39.85 N +ATOM 1396 CA ALA B1033 36.050 -12.879 34.625 1.00 41.00 C +ATOM 1397 C ALA B1033 34.583 -12.483 34.602 1.00 39.70 C +ATOM 1398 O ALA B1033 34.220 -11.465 35.194 1.00 40.31 O +ATOM 1399 CB ALA B1033 36.504 -13.383 35.990 1.00 37.17 C +ATOM 1400 N GLU B1034 33.693 -13.204 33.915 1.00 39.36 N +ATOM 1401 CA GLU B1034 32.285 -12.832 33.865 1.00 31.88 C +ATOM 1402 C GLU B1034 31.358 -14.046 33.939 1.00 28.53 C +ATOM 1403 O GLU B1034 31.764 -15.204 33.784 1.00 26.45 O +ATOM 1404 CB GLU B1034 31.834 -11.998 32.678 1.00 32.56 C +ATOM 1405 CG GLU B1034 32.203 -10.576 32.520 1.00 46.49 C +ATOM 1406 CD GLU B1034 33.338 -10.243 31.577 1.00 51.51 C +ATOM 1407 OE1 GLU B1034 33.659 -11.068 30.691 1.00 39.72 O +ATOM 1408 OE2 GLU B1034 33.860 -9.111 31.767 1.00 41.67 O +ATOM 1409 N GLU B1035 30.126 -13.726 34.361 1.00 25.82 N +ATOM 1410 CA GLU B1035 29.226 -14.839 34.654 1.00 25.63 C +ATOM 1411 C GLU B1035 27.862 -14.638 33.998 1.00 25.42 C +ATOM 1412 O GLU B1035 27.449 -13.492 33.939 1.00 24.43 O +ATOM 1413 CB GLU B1035 29.046 -14.852 36.173 1.00 30.21 C +ATOM 1414 CG GLU B1035 28.199 -16.000 36.677 1.00 38.04 C +ATOM 1415 CD GLU B1035 28.557 -16.294 38.143 1.00 42.97 C +ATOM 1416 OE1 GLU B1035 28.973 -15.385 38.866 1.00 40.23 O +ATOM 1417 OE2 GLU B1035 28.412 -17.470 38.524 1.00 56.65 O +ATOM 1418 N VAL B1036 27.279 -15.713 33.510 1.00 21.45 N +ATOM 1419 CA VAL B1036 25.912 -15.610 32.980 1.00 19.97 C +ATOM 1420 C VAL B1036 24.977 -16.443 33.826 1.00 22.52 C +ATOM 1421 O VAL B1036 25.220 -17.652 34.074 1.00 24.32 O +ATOM 1422 CB VAL B1036 25.798 -16.039 31.498 1.00 23.67 C +ATOM 1423 CG1 VAL B1036 24.333 -15.995 31.045 1.00 21.54 C +ATOM 1424 CG2 VAL B1036 26.650 -15.112 30.661 1.00 22.93 C +ATOM 1425 N ILE B1037 23.834 -15.897 34.247 1.00 20.06 N +ATOM 1426 CA ILE B1037 22.735 -16.615 34.824 1.00 20.85 C +ATOM 1427 C ILE B1037 21.798 -17.012 33.666 1.00 20.73 C +ATOM 1428 O ILE B1037 21.243 -16.096 33.076 1.00 22.44 O +ATOM 1429 CB ILE B1037 21.930 -15.829 35.879 1.00 23.04 C +ATOM 1430 CG1 ILE B1037 22.827 -15.198 36.921 1.00 24.21 C +ATOM 1431 CG2 ILE B1037 20.886 -16.751 36.530 1.00 27.40 C +ATOM 1432 CD1 ILE B1037 23.896 -16.094 37.551 1.00 29.21 C +ATOM 1433 N LEU B1038 21.780 -18.315 33.313 1.00 19.14 N +ATOM 1434 CA LEU B1038 20.959 -18.694 32.148 1.00 20.41 C +ATOM 1435 C LEU B1038 19.658 -19.243 32.627 1.00 22.20 C +ATOM 1436 O LEU B1038 19.614 -20.223 33.416 1.00 21.84 O +ATOM 1437 CB LEU B1038 21.806 -19.757 31.373 1.00 19.43 C +ATOM 1438 CG LEU B1038 20.987 -20.507 30.313 1.00 23.59 C +ATOM 1439 CD1 LEU B1038 20.711 -19.556 29.120 1.00 23.28 C +ATOM 1440 CD2 LEU B1038 21.796 -21.688 29.748 1.00 27.05 C +ATOM 1441 N LEU B1039 18.575 -18.546 32.291 1.00 18.98 N +ATOM 1442 CA LEU B1039 17.286 -18.875 32.896 1.00 18.68 C +ATOM 1443 C LEU B1039 16.173 -19.216 31.939 1.00 24.04 C +ATOM 1444 O LEU B1039 15.973 -18.453 31.008 1.00 20.09 O +ATOM 1445 CB LEU B1039 16.885 -17.606 33.725 1.00 19.44 C +ATOM 1446 CG LEU B1039 15.473 -17.664 34.284 1.00 21.69 C +ATOM 1447 CD1 LEU B1039 15.288 -18.787 35.318 1.00 23.21 C +ATOM 1448 CD2 LEU B1039 15.176 -16.317 34.995 1.00 22.94 C +ATOM 1449 N HIS B1040 15.463 -20.331 32.144 1.00 22.94 N +ATOM 1450 CA HIS B1040 14.236 -20.620 31.430 1.00 21.02 C +ATOM 1451 C HIS B1040 13.095 -20.835 32.421 1.00 25.97 C +ATOM 1452 O HIS B1040 13.324 -21.516 33.451 1.00 24.31 O +ATOM 1453 CB HIS B1040 14.374 -21.859 30.486 1.00 23.73 C +ATOM 1454 CG HIS B1040 13.068 -22.120 29.796 1.00 26.04 C +ATOM 1455 ND1 HIS B1040 12.221 -23.175 29.979 1.00 27.44 N +ATOM 1456 CD2 HIS B1040 12.444 -21.401 28.869 1.00 19.67 C +ATOM 1457 CE1 HIS B1040 11.155 -23.066 29.182 1.00 20.58 C +ATOM 1458 NE2 HIS B1040 11.264 -21.948 28.468 1.00 26.07 N +ATOM 1459 N VAL B1041 11.978 -20.170 32.145 1.00 22.43 N +ATOM 1460 CA VAL B1041 10.805 -20.315 33.011 1.00 23.29 C +ATOM 1461 C VAL B1041 9.775 -21.147 32.278 1.00 25.05 C +ATOM 1462 O VAL B1041 9.197 -20.782 31.247 1.00 24.29 O +ATOM 1463 CB VAL B1041 10.127 -18.978 33.393 1.00 21.15 C +ATOM 1464 CG1 VAL B1041 8.928 -19.151 34.330 1.00 24.11 C +ATOM 1465 CG2 VAL B1041 11.166 -18.115 34.078 1.00 20.58 C +ATOM 1466 N ILE B1042 9.390 -22.269 32.943 1.00 25.15 N +ATOM 1467 CA ILE B1042 8.198 -22.978 32.475 1.00 24.72 C +ATOM 1468 C ILE B1042 6.926 -22.284 32.932 1.00 27.00 C +ATOM 1469 O ILE B1042 6.714 -22.137 34.146 1.00 26.66 O +ATOM 1470 CB ILE B1042 8.153 -24.419 33.071 1.00 29.97 C +ATOM 1471 CG1 ILE B1042 9.478 -25.102 32.767 1.00 34.85 C +ATOM 1472 CG2 ILE B1042 6.969 -25.201 32.528 1.00 34.81 C +ATOM 1473 CD1 ILE B1042 9.873 -25.154 31.325 1.00 37.65 C +ATOM 1474 N ASP B1043 6.108 -21.743 32.012 1.00 27.89 N +ATOM 1475 CA ASP B1043 4.942 -20.975 32.407 1.00 30.93 C +ATOM 1476 C ASP B1043 3.940 -21.869 33.146 1.00 36.67 C +ATOM 1477 O ASP B1043 3.430 -22.809 32.527 1.00 40.35 O +ATOM 1478 CB ASP B1043 4.304 -20.348 31.166 1.00 28.15 C +ATOM 1479 CG ASP B1043 3.256 -19.309 31.523 1.00 37.32 C +ATOM 1480 OD1 ASP B1043 2.673 -19.416 32.624 1.00 35.15 O +ATOM 1481 OD2 ASP B1043 3.033 -18.390 30.718 1.00 39.19 O +ATOM 1482 N GLU B1044 3.662 -21.567 34.399 1.00 36.52 N +ATOM 1483 CA GLU B1044 2.671 -22.329 35.157 1.00 47.86 C +ATOM 1484 C GLU B1044 1.233 -22.090 34.702 1.00 53.47 C +ATOM 1485 O GLU B1044 0.374 -22.933 34.982 1.00 57.60 O +ATOM 1486 CB GLU B1044 2.705 -21.929 36.643 1.00 40.48 C +ATOM 1487 CG GLU B1044 2.220 -20.488 36.809 1.00 44.52 C +ATOM 1488 CD GLU B1044 2.178 -20.022 38.246 1.00 45.67 C +ATOM 1489 OE1 GLU B1044 3.172 -20.247 38.972 1.00 49.52 O +ATOM 1490 OE2 GLU B1044 1.150 -19.424 38.613 1.00 47.68 O +ATOM 1491 N ARG B1045 0.922 -20.924 34.150 1.00 58.93 N +ATOM 1492 CA ARG B1045 -0.430 -20.594 33.710 1.00 63.73 C +ATOM 1493 C ARG B1045 -0.847 -21.492 32.552 1.00 67.17 C +ATOM 1494 O ARG B1045 -1.980 -21.954 32.475 1.00 69.19 O +ATOM 1495 CB ARG B1045 -0.539 -19.121 33.319 1.00 61.84 C +ATOM 1496 CG ARG B1045 -0.154 -18.166 34.444 1.00 61.75 C +ATOM 1497 CD ARG B1045 -0.102 -16.726 33.944 1.00 61.71 C +ATOM 1498 NE ARG B1045 0.984 -16.549 32.987 1.00 62.01 N +ATOM 1499 CZ ARG B1045 1.310 -15.427 32.363 1.00 62.95 C +ATOM 1500 NH1 ARG B1045 0.627 -14.312 32.577 1.00 62.30 N +ATOM 1501 NH2 ARG B1045 2.334 -15.435 31.517 1.00 58.84 N +ATOM 1502 N GLU B1046 0.093 -21.773 31.661 1.00 70.62 N +ATOM 1503 CA GLU B1046 -0.129 -22.674 30.542 1.00 74.87 C +ATOM 1504 C GLU B1046 -0.367 -24.093 31.026 1.00 76.69 C +ATOM 1505 O GLU B1046 -1.401 -24.676 30.693 1.00 75.41 O +ATOM 1506 CB GLU B1046 1.036 -22.623 29.550 1.00 74.79 C +ATOM 1507 CG GLU B1046 1.152 -21.264 28.868 1.00 77.79 C +ATOM 1508 CD GLU B1046 -0.128 -20.875 28.152 1.00 80.43 C +ATOM 1509 OE1 GLU B1046 -0.698 -21.734 27.443 1.00 80.27 O +ATOM 1510 OE2 GLU B1046 -0.570 -19.716 28.304 1.00 80.27 O +ATOM 1511 N ILE B1047 0.476 -24.598 31.923 1.00 79.97 N +ATOM 1512 CA ILE B1047 0.268 -25.938 32.483 1.00 82.99 C +ATOM 1513 C ILE B1047 -1.191 -26.123 32.884 1.00 84.84 C +ATOM 1514 O ILE B1047 -1.827 -27.104 32.490 1.00 86.86 O +ATOM 1515 CB ILE B1047 1.228 -26.215 33.651 1.00 83.31 C +ATOM 1516 CG1 ILE B1047 2.679 -26.087 33.174 1.00 83.14 C +ATOM 1517 CG2 ILE B1047 0.961 -27.602 34.225 1.00 84.25 C +ATOM 1518 CD1 ILE B1047 3.728 -26.289 34.243 1.00 81.06 C +ATOM 1519 N LYS B1048 -1.780 -25.174 33.594 1.00 85.93 N +ATOM 1520 CA LYS B1048 -3.191 -25.159 33.934 1.00 86.04 C +ATOM 1521 C LYS B1048 -4.087 -25.171 32.700 1.00 86.26 C +ATOM 1522 O LYS B1048 -4.586 -26.271 32.370 1.00 86.92 O +ATOM 1523 CB LYS B1048 -3.488 -23.924 34.800 1.00 85.47 C +ATOM 1524 CG LYS B1048 -2.564 -23.843 36.012 1.00 86.26 C +ATOM 1525 CD LYS B1048 -3.267 -23.166 37.180 1.00 85.33 C +ATOM 1526 CE LYS B1048 -2.485 -23.339 38.473 1.00 85.07 C +ATOM 1527 NZ LYS B1048 -3.372 -23.162 39.660 1.00 85.43 N +ATOM 1528 N SER B1065 -4.215 -38.568 40.008 1.00 66.16 N +ATOM 1529 CA SER B1065 -4.931 -37.435 40.657 1.00 65.69 C +ATOM 1530 C SER B1065 -4.664 -36.101 39.964 1.00 65.28 C +ATOM 1531 O SER B1065 -3.747 -35.975 39.156 1.00 64.27 O +ATOM 1532 CB SER B1065 -4.523 -37.313 42.117 1.00 62.97 C +ATOM 1533 N VAL B1066 -5.414 -35.079 40.355 1.00 63.28 N +ATOM 1534 CA VAL B1066 -5.222 -33.735 39.821 1.00 64.61 C +ATOM 1535 C VAL B1066 -3.809 -33.224 40.107 1.00 64.50 C +ATOM 1536 O VAL B1066 -3.056 -32.848 39.210 1.00 62.51 O +ATOM 1537 CB VAL B1066 -6.246 -32.752 40.405 1.00 64.64 C +ATOM 1538 CG1 VAL B1066 -6.024 -31.339 39.897 1.00 64.58 C +ATOM 1539 CG2 VAL B1066 -7.659 -33.212 40.061 1.00 70.95 C +ATOM 1540 N GLU B1067 -3.460 -33.200 41.390 1.00 64.20 N +ATOM 1541 CA GLU B1067 -2.140 -32.776 41.829 1.00 65.27 C +ATOM 1542 C GLU B1067 -1.046 -33.638 41.214 1.00 63.99 C +ATOM 1543 O GLU B1067 -0.082 -33.108 40.654 1.00 62.06 O +ATOM 1544 CB GLU B1067 -2.074 -32.779 43.363 1.00 69.18 C +ATOM 1545 CG GLU B1067 -2.669 -31.503 43.949 1.00 75.31 C +ATOM 1546 CD GLU B1067 -2.843 -31.549 45.453 1.00 78.09 C +ATOM 1547 OE1 GLU B1067 -1.878 -31.198 46.167 1.00 81.12 O +ATOM 1548 OE2 GLU B1067 -3.945 -31.933 45.901 1.00 76.85 O +ATOM 1549 N GLU B1068 -1.225 -34.958 41.256 1.00 62.21 N +ATOM 1550 CA GLU B1068 -0.267 -35.873 40.645 1.00 61.44 C +ATOM 1551 C GLU B1068 -0.061 -35.509 39.181 1.00 60.20 C +ATOM 1552 O GLU B1068 1.064 -35.254 38.762 1.00 58.64 O +ATOM 1553 CB GLU B1068 -0.705 -37.334 40.785 1.00 65.17 C +ATOM 1554 CG GLU B1068 -0.541 -37.890 42.187 1.00 71.69 C +ATOM 1555 CD GLU B1068 -1.202 -39.221 42.456 1.00 71.20 C +ATOM 1556 OE1 GLU B1068 -0.665 -40.272 42.041 1.00 74.00 O +ATOM 1557 OE2 GLU B1068 -2.270 -39.262 43.098 1.00 68.69 O +ATOM 1558 N PHE B1069 -1.145 -35.358 38.421 1.00 60.66 N +ATOM 1559 CA PHE B1069 -1.065 -34.971 37.018 1.00 61.22 C +ATOM 1560 C PHE B1069 -0.235 -33.710 36.782 1.00 60.66 C +ATOM 1561 O PHE B1069 0.493 -33.634 35.794 1.00 57.48 O +ATOM 1562 CB PHE B1069 -2.465 -34.798 36.433 1.00 59.96 C +ATOM 1563 CG PHE B1069 -2.508 -34.441 34.974 1.00 64.46 C +ATOM 1564 CD1 PHE B1069 -2.143 -35.368 34.010 1.00 65.57 C +ATOM 1565 CD2 PHE B1069 -2.916 -33.181 34.564 1.00 65.46 C +ATOM 1566 CE1 PHE B1069 -2.179 -35.045 32.667 1.00 66.57 C +ATOM 1567 CE2 PHE B1069 -2.959 -32.852 33.225 1.00 67.36 C +ATOM 1568 CZ PHE B1069 -2.588 -33.787 32.274 1.00 67.66 C +ATOM 1569 N GLU B1070 -0.394 -32.690 37.613 1.00 61.10 N +ATOM 1570 CA GLU B1070 0.348 -31.452 37.525 1.00 62.79 C +ATOM 1571 C GLU B1070 1.850 -31.653 37.718 1.00 62.66 C +ATOM 1572 O GLU B1070 2.659 -31.080 36.986 1.00 61.00 O +ATOM 1573 CB GLU B1070 -0.143 -30.466 38.595 1.00 66.03 C +ATOM 1574 CG GLU B1070 -1.626 -30.141 38.478 1.00 70.77 C +ATOM 1575 CD GLU B1070 -1.943 -29.520 37.134 1.00 75.35 C +ATOM 1576 OE1 GLU B1070 -1.221 -28.568 36.766 1.00 78.78 O +ATOM 1577 OE2 GLU B1070 -2.877 -29.959 36.437 1.00 78.28 O +ATOM 1578 N ASN B1071 2.206 -32.420 38.738 1.00 61.71 N +ATOM 1579 CA ASN B1071 3.594 -32.717 39.057 1.00 63.13 C +ATOM 1580 C ASN B1071 4.295 -33.432 37.908 1.00 62.00 C +ATOM 1581 O ASN B1071 5.391 -33.038 37.503 1.00 59.62 O +ATOM 1582 CB ASN B1071 3.678 -33.571 40.329 1.00 67.88 C +ATOM 1583 CG ASN B1071 3.228 -32.793 41.549 1.00 73.04 C +ATOM 1584 OD1 ASN B1071 3.590 -31.623 41.721 1.00 77.85 O +ATOM 1585 ND2 ASN B1071 2.442 -33.426 42.405 1.00 74.57 N +ATOM 1586 N GLU B1072 3.636 -34.459 37.374 1.00 60.30 N +ATOM 1587 CA GLU B1072 4.206 -35.224 36.266 1.00 60.26 C +ATOM 1588 C GLU B1072 4.380 -34.328 35.042 1.00 59.89 C +ATOM 1589 O GLU B1072 5.401 -34.402 34.354 1.00 55.65 O +ATOM 1590 CB GLU B1072 3.340 -36.431 35.925 1.00 64.17 C +ATOM 1591 CG GLU B1072 2.993 -37.304 37.122 1.00 70.53 C +ATOM 1592 CD GLU B1072 2.189 -38.531 36.727 1.00 71.98 C +ATOM 1593 OE1 GLU B1072 0.997 -38.392 36.390 1.00 75.57 O +ATOM 1594 OE2 GLU B1072 2.767 -39.634 36.763 1.00 76.06 O +ATOM 1595 N LEU B1073 3.376 -33.473 34.792 1.00 57.96 N +ATOM 1596 CA LEU B1073 3.455 -32.563 33.660 1.00 58.84 C +ATOM 1597 C LEU B1073 4.607 -31.570 33.810 1.00 56.69 C +ATOM 1598 O LEU B1073 5.392 -31.372 32.882 1.00 55.18 O +ATOM 1599 CB LEU B1073 2.144 -31.805 33.449 1.00 62.39 C +ATOM 1600 CG LEU B1073 2.083 -30.871 32.242 1.00 65.22 C +ATOM 1601 CD1 LEU B1073 2.553 -31.523 30.957 1.00 66.06 C +ATOM 1602 CD2 LEU B1073 0.680 -30.312 32.072 1.00 68.34 C +ATOM 1603 N LYS B1074 4.765 -31.008 35.005 1.00 55.68 N +ATOM 1604 CA LYS B1074 5.866 -30.092 35.284 1.00 55.37 C +ATOM 1605 C LYS B1074 7.213 -30.760 35.060 1.00 53.65 C +ATOM 1606 O LYS B1074 8.120 -30.172 34.463 1.00 54.16 O +ATOM 1607 CB LYS B1074 5.792 -29.550 36.708 1.00 52.71 C +ATOM 1608 CG LYS B1074 4.724 -28.496 36.944 1.00 48.73 C +ATOM 1609 CD LYS B1074 4.675 -28.100 38.415 1.00 51.19 C +ATOM 1610 CE LYS B1074 4.053 -29.204 39.248 1.00 57.55 C +ATOM 1611 NZ LYS B1074 4.291 -29.067 40.710 1.00 63.78 N +ATOM 1612 N ASN B1075 7.343 -32.020 35.468 1.00 54.30 N +ATOM 1613 CA ASN B1075 8.562 -32.785 35.232 1.00 51.80 C +ATOM 1614 C ASN B1075 8.818 -33.012 33.753 1.00 50.46 C +ATOM 1615 O ASN B1075 9.986 -33.034 33.346 1.00 50.18 O +ATOM 1616 CB ASN B1075 8.515 -34.130 35.957 1.00 56.00 C +ATOM 1617 CG ASN B1075 8.431 -34.011 37.460 1.00 60.20 C +ATOM 1618 OD1 ASN B1075 8.328 -35.025 38.158 1.00 67.04 O +ATOM 1619 ND2 ASN B1075 8.470 -32.820 38.025 1.00 59.76 N +ATOM 1620 N LYS B1076 7.770 -33.213 32.958 1.00 47.96 N +ATOM 1621 CA LYS B1076 7.976 -33.407 31.522 1.00 46.77 C +ATOM 1622 C LYS B1076 8.477 -32.122 30.856 1.00 45.10 C +ATOM 1623 O LYS B1076 9.322 -32.178 29.969 1.00 38.99 O +ATOM 1624 CB LYS B1076 6.676 -33.882 30.862 1.00 49.89 C +ATOM 1625 CG LYS B1076 6.168 -35.206 31.437 1.00 57.83 C +ATOM 1626 CD LYS B1076 4.801 -35.559 30.859 1.00 64.37 C +ATOM 1627 CE LYS B1076 4.416 -37.001 31.158 1.00 66.07 C +ATOM 1628 NZ LYS B1076 4.471 -37.326 32.610 1.00 65.45 N +ATOM 1629 N LEU B1077 7.949 -30.955 31.241 1.00 45.85 N +ATOM 1630 CA LEU B1077 8.402 -29.724 30.548 1.00 46.39 C +ATOM 1631 C LEU B1077 9.872 -29.429 30.828 1.00 44.52 C +ATOM 1632 O LEU B1077 10.699 -29.100 29.963 1.00 41.82 O +ATOM 1633 CB LEU B1077 7.433 -28.598 30.908 1.00 43.42 C +ATOM 1634 CG LEU B1077 6.021 -28.801 30.317 1.00 42.54 C +ATOM 1635 CD1 LEU B1077 4.965 -27.977 31.023 1.00 48.65 C +ATOM 1636 CD2 LEU B1077 6.061 -28.470 28.831 1.00 47.87 C +ATOM 1637 N THR B1078 10.253 -29.643 32.074 1.00 42.98 N +ATOM 1638 CA THR B1078 11.620 -29.482 32.548 1.00 44.54 C +ATOM 1639 C THR B1078 12.618 -30.272 31.726 1.00 45.63 C +ATOM 1640 O THR B1078 13.605 -29.799 31.135 1.00 43.49 O +ATOM 1641 CB THR B1078 11.640 -29.913 34.022 1.00 40.35 C +ATOM 1642 OG1 THR B1078 10.641 -29.192 34.751 1.00 51.79 O +ATOM 1643 CG2 THR B1078 12.987 -29.635 34.678 1.00 43.33 C +ATOM 1644 N GLU B1079 12.362 -31.595 31.645 1.00 45.58 N +ATOM 1645 CA GLU B1079 13.225 -32.457 30.853 1.00 42.87 C +ATOM 1646 C GLU B1079 13.363 -31.994 29.424 1.00 40.65 C +ATOM 1647 O GLU B1079 14.453 -31.954 28.882 1.00 39.76 O +ATOM 1648 CB GLU B1079 12.687 -33.907 30.880 1.00 44.39 C +ATOM 1649 CG GLU B1079 12.837 -34.483 32.280 1.00 47.10 C +ATOM 1650 CD GLU B1079 14.299 -34.543 32.701 1.00 50.92 C +ATOM 1651 OE1 GLU B1079 15.106 -35.087 31.921 1.00 52.73 O +ATOM 1652 OE2 GLU B1079 14.635 -34.038 33.789 1.00 49.51 O +ATOM 1653 N GLU B1080 12.231 -31.582 28.828 1.00 44.41 N +ATOM 1654 CA GLU B1080 12.268 -31.142 27.440 1.00 43.39 C +ATOM 1655 C GLU B1080 12.987 -29.818 27.236 1.00 43.96 C +ATOM 1656 O GLU B1080 13.180 -29.504 26.062 1.00 44.33 O +ATOM 1657 CB GLU B1080 10.839 -31.107 26.881 1.00 49.69 C +ATOM 1658 CG GLU B1080 10.106 -32.429 27.089 1.00 60.13 C +ATOM 1659 CD GLU B1080 10.496 -33.508 26.093 1.00 68.47 C +ATOM 1660 OE1 GLU B1080 11.696 -33.844 26.000 1.00 72.12 O +ATOM 1661 OE2 GLU B1080 9.597 -34.028 25.394 1.00 70.75 O +ATOM 1662 N ALA B1081 13.298 -29.025 28.249 1.00 38.00 N +ATOM 1663 CA ALA B1081 14.047 -27.789 28.145 1.00 32.14 C +ATOM 1664 C ALA B1081 15.543 -27.927 28.446 1.00 31.59 C +ATOM 1665 O ALA B1081 16.377 -27.093 28.146 1.00 27.89 O +ATOM 1666 CB ALA B1081 13.610 -26.747 29.181 1.00 29.24 C +ATOM 1667 N LYS B1082 15.934 -29.060 29.022 1.00 30.64 N +ATOM 1668 CA LYS B1082 17.285 -29.336 29.421 1.00 31.99 C +ATOM 1669 C LYS B1082 18.225 -29.468 28.245 1.00 26.56 C +ATOM 1670 O LYS B1082 19.353 -28.943 28.357 1.00 26.15 O +ATOM 1671 CB LYS B1082 17.286 -30.611 30.287 1.00 26.10 C +ATOM 1672 CG LYS B1082 17.055 -30.285 31.749 1.00 28.97 C +ATOM 1673 CD LYS B1082 17.028 -31.536 32.637 1.00 37.72 C +ATOM 1674 CE LYS B1082 16.917 -31.101 34.095 1.00 41.72 C +ATOM 1675 NZ LYS B1082 16.031 -32.026 34.873 1.00 53.15 N +ATOM 1676 N ASN B1083 17.801 -30.119 27.156 1.00 27.27 N +ATOM 1677 CA ASN B1083 18.762 -30.240 26.047 1.00 25.19 C +ATOM 1678 C ASN B1083 19.061 -28.880 25.412 1.00 26.54 C +ATOM 1679 O ASN B1083 20.186 -28.545 25.077 1.00 28.42 O +ATOM 1680 CB ASN B1083 18.282 -31.179 24.922 1.00 27.66 C +ATOM 1681 CG ASN B1083 19.378 -31.269 23.852 1.00 36.14 C +ATOM 1682 OD1 ASN B1083 20.487 -31.709 24.163 1.00 42.06 O +ATOM 1683 ND2 ASN B1083 19.151 -30.866 22.601 1.00 30.42 N +ATOM 1684 N LYS B1084 18.023 -28.038 25.287 1.00 26.63 N +ATOM 1685 CA LYS B1084 18.280 -26.695 24.744 1.00 25.65 C +ATOM 1686 C LYS B1084 19.202 -25.925 25.648 1.00 24.65 C +ATOM 1687 O LYS B1084 20.116 -25.230 25.197 1.00 24.70 O +ATOM 1688 CB LYS B1084 16.954 -25.960 24.481 1.00 26.85 C +ATOM 1689 CG LYS B1084 16.240 -26.462 23.232 1.00 27.02 C +ATOM 1690 CD LYS B1084 14.807 -26.001 23.098 1.00 38.46 C +ATOM 1691 CE LYS B1084 13.846 -27.093 23.593 1.00 45.64 C +ATOM 1692 NZ LYS B1084 12.441 -26.628 23.502 1.00 58.32 N +ATOM 1693 N MET B1085 18.989 -25.965 26.975 1.00 24.78 N +ATOM 1694 CA MET B1085 19.824 -25.224 27.900 1.00 25.67 C +ATOM 1695 C MET B1085 21.268 -25.702 27.887 1.00 27.64 C +ATOM 1696 O MET B1085 22.197 -24.900 28.015 1.00 27.68 O +ATOM 1697 CB MET B1085 19.199 -25.331 29.301 1.00 22.07 C +ATOM 1698 CG MET B1085 17.884 -24.584 29.518 1.00 32.11 C +ATOM 1699 SD MET B1085 17.982 -22.753 29.633 1.00 14.67 S +ATOM 1700 CE MET B1085 18.203 -22.690 31.445 1.00 27.02 C +ATOM 1701 N GLU B1086 21.468 -27.032 27.737 1.00 24.81 N +ATOM 1702 CA GLU B1086 22.853 -27.527 27.683 1.00 24.59 C +ATOM 1703 C GLU B1086 23.644 -27.004 26.507 1.00 23.06 C +ATOM 1704 O GLU B1086 24.834 -26.676 26.626 1.00 22.24 O +ATOM 1705 CB GLU B1086 22.799 -29.074 27.629 1.00 34.01 C +ATOM 1706 CG GLU B1086 22.395 -29.726 28.934 1.00 48.06 C +ATOM 1707 CD GLU B1086 23.243 -29.354 30.130 1.00 58.31 C +ATOM 1708 OE1 GLU B1086 24.477 -29.185 30.013 1.00 51.98 O +ATOM 1709 OE2 GLU B1086 22.736 -29.198 31.269 1.00 57.71 O +ATOM 1710 N ASN B1087 23.056 -26.913 25.304 1.00 24.94 N +ATOM 1711 CA ASN B1087 23.713 -26.395 24.126 1.00 23.12 C +ATOM 1712 C ASN B1087 24.081 -24.910 24.381 1.00 25.64 C +ATOM 1713 O ASN B1087 25.169 -24.490 24.035 1.00 24.02 O +ATOM 1714 CB ASN B1087 22.816 -26.487 22.886 1.00 24.72 C +ATOM 1715 CG ASN B1087 22.858 -27.868 22.222 1.00 30.08 C +ATOM 1716 OD1 ASN B1087 23.916 -28.514 22.240 1.00 27.72 O +ATOM 1717 ND2 ASN B1087 21.723 -28.288 21.684 1.00 32.13 N +ATOM 1718 N ILE B1088 23.159 -24.127 24.970 1.00 22.90 N +ATOM 1719 CA ILE B1088 23.525 -22.714 25.229 1.00 19.94 C +ATOM 1720 C ILE B1088 24.628 -22.558 26.278 1.00 22.83 C +ATOM 1721 O ILE B1088 25.542 -21.758 26.200 1.00 23.94 O +ATOM 1722 CB ILE B1088 22.271 -21.953 25.748 1.00 18.93 C +ATOM 1723 CG1 ILE B1088 21.180 -22.010 24.660 1.00 23.67 C +ATOM 1724 CG2 ILE B1088 22.685 -20.520 26.054 1.00 22.94 C +ATOM 1725 CD1 ILE B1088 19.815 -21.614 25.238 1.00 25.30 C +ATOM 1726 N LYS B1089 24.478 -23.338 27.353 1.00 22.33 N +ATOM 1727 CA LYS B1089 25.490 -23.336 28.424 1.00 23.98 C +ATOM 1728 C LYS B1089 26.854 -23.686 27.863 1.00 24.70 C +ATOM 1729 O LYS B1089 27.822 -22.998 28.165 1.00 22.42 O +ATOM 1730 CB LYS B1089 25.052 -24.325 29.519 1.00 23.50 C +ATOM 1731 CG LYS B1089 26.139 -24.588 30.556 1.00 26.79 C +ATOM 1732 CD LYS B1089 25.546 -25.192 31.820 1.00 32.05 C +ATOM 1733 CE LYS B1089 26.573 -25.184 32.939 1.00 34.85 C +ATOM 1734 NZ LYS B1089 26.096 -25.881 34.150 1.00 37.90 N +ATOM 1735 N LYS B1090 26.972 -24.697 26.988 1.00 21.77 N +ATOM 1736 CA LYS B1090 28.242 -24.999 26.357 1.00 20.65 C +ATOM 1737 C LYS B1090 28.740 -23.890 25.443 1.00 26.22 C +ATOM 1738 O LYS B1090 29.944 -23.628 25.444 1.00 24.77 O +ATOM 1739 CB LYS B1090 28.215 -26.280 25.506 1.00 26.69 C +ATOM 1740 CG LYS B1090 28.111 -27.537 26.370 1.00 33.65 C +ATOM 1741 CD LYS B1090 29.455 -27.914 26.970 1.00 40.70 C +ATOM 1742 CE LYS B1090 29.400 -29.206 27.772 1.00 51.49 C +ATOM 1743 NZ LYS B1090 30.660 -29.399 28.570 1.00 50.12 N +ATOM 1744 N GLU B1091 27.833 -23.253 24.693 1.00 24.57 N +ATOM 1745 CA GLU B1091 28.291 -22.159 23.797 1.00 20.53 C +ATOM 1746 C GLU B1091 28.898 -21.059 24.658 1.00 22.47 C +ATOM 1747 O GLU B1091 29.902 -20.427 24.367 1.00 21.73 O +ATOM 1748 CB GLU B1091 27.095 -21.636 22.971 1.00 23.57 C +ATOM 1749 CG GLU B1091 27.524 -20.655 21.859 1.00 26.08 C +ATOM 1750 CD GLU B1091 26.374 -20.127 21.019 1.00 29.34 C +ATOM 1751 OE1 GLU B1091 25.307 -20.777 21.007 1.00 30.09 O +ATOM 1752 OE2 GLU B1091 26.555 -19.088 20.321 1.00 31.04 O +ATOM 1753 N LEU B1092 28.205 -20.723 25.779 1.00 24.19 N +ATOM 1754 CA LEU B1092 28.695 -19.622 26.623 1.00 21.41 C +ATOM 1755 C LEU B1092 29.987 -19.960 27.377 1.00 22.81 C +ATOM 1756 O LEU B1092 30.854 -19.116 27.547 1.00 22.22 O +ATOM 1757 CB LEU B1092 27.599 -19.279 27.658 1.00 20.61 C +ATOM 1758 CG LEU B1092 26.352 -18.631 27.023 1.00 24.65 C +ATOM 1759 CD1 LEU B1092 25.266 -18.509 28.094 1.00 23.45 C +ATOM 1760 CD2 LEU B1092 26.725 -17.272 26.451 1.00 23.76 C +ATOM 1761 N GLU B1093 30.119 -21.206 27.809 1.00 25.09 N +ATOM 1762 CA GLU B1093 31.335 -21.656 28.490 1.00 24.38 C +ATOM 1763 C GLU B1093 32.522 -21.612 27.560 1.00 26.82 C +ATOM 1764 O GLU B1093 33.616 -21.227 27.979 1.00 26.91 O +ATOM 1765 CB GLU B1093 31.142 -23.082 29.056 1.00 23.65 C +ATOM 1766 CG GLU B1093 30.252 -23.031 30.300 1.00 26.35 C +ATOM 1767 CD GLU B1093 29.957 -24.396 30.899 1.00 31.32 C +ATOM 1768 OE1 GLU B1093 30.122 -25.393 30.159 1.00 31.87 O +ATOM 1769 OE2 GLU B1093 29.540 -24.505 32.071 1.00 32.97 O +ATOM 1770 N ASP B1094 32.281 -21.922 26.282 1.00 25.48 N +ATOM 1771 CA ASP B1094 33.316 -21.873 25.270 1.00 27.20 C +ATOM 1772 C ASP B1094 33.881 -20.490 25.032 1.00 30.92 C +ATOM 1773 O ASP B1094 35.087 -20.320 24.797 1.00 31.17 O +ATOM 1774 CB ASP B1094 32.812 -22.502 23.946 1.00 27.18 C +ATOM 1775 CG ASP B1094 33.880 -22.285 22.879 1.00 30.94 C +ATOM 1776 OD1 ASP B1094 34.937 -22.962 22.981 1.00 31.45 O +ATOM 1777 OD2 ASP B1094 33.703 -21.432 21.981 1.00 36.86 O +ATOM 1778 N VAL B1095 33.088 -19.435 25.289 1.00 24.72 N +ATOM 1779 CA VAL B1095 33.634 -18.091 25.178 1.00 24.62 C +ATOM 1780 C VAL B1095 34.253 -17.600 26.480 1.00 27.09 C +ATOM 1781 O VAL B1095 34.891 -16.541 26.461 1.00 29.67 O +ATOM 1782 CB VAL B1095 32.639 -17.109 24.557 1.00 35.80 C +ATOM 1783 CG1 VAL B1095 32.280 -17.650 23.175 1.00 37.58 C +ATOM 1784 CG2 VAL B1095 31.389 -16.927 25.373 1.00 33.93 C +ATOM 1785 N GLY B1096 34.162 -18.379 27.546 1.00 24.89 N +ATOM 1786 CA GLY B1096 34.909 -18.024 28.756 1.00 26.29 C +ATOM 1787 C GLY B1096 33.993 -17.712 29.922 1.00 28.60 C +ATOM 1788 O GLY B1096 34.487 -17.461 31.011 1.00 28.20 O +ATOM 1789 N PHE B1097 32.675 -17.711 29.739 1.00 27.81 N +ATOM 1790 CA PHE B1097 31.819 -17.393 30.881 1.00 22.19 C +ATOM 1791 C PHE B1097 31.718 -18.561 31.862 1.00 25.18 C +ATOM 1792 O PHE B1097 31.647 -19.726 31.487 1.00 25.33 O +ATOM 1793 CB PHE B1097 30.367 -17.081 30.476 1.00 21.25 C +ATOM 1794 CG PHE B1097 30.104 -15.790 29.764 1.00 23.62 C +ATOM 1795 CD1 PHE B1097 30.124 -14.602 30.421 1.00 26.52 C +ATOM 1796 CD2 PHE B1097 29.778 -15.822 28.407 1.00 27.21 C +ATOM 1797 CE1 PHE B1097 29.835 -13.382 29.797 1.00 25.21 C +ATOM 1798 CE2 PHE B1097 29.516 -14.623 27.761 1.00 25.02 C +ATOM 1799 CZ PHE B1097 29.534 -13.436 28.446 1.00 23.91 C +ATOM 1800 N LYS B1098 31.419 -18.166 33.120 1.00 23.33 N +ATOM 1801 CA LYS B1098 30.926 -19.144 34.094 1.00 26.34 C +ATOM 1802 C LYS B1098 29.413 -19.107 33.938 1.00 28.58 C +ATOM 1803 O LYS B1098 28.868 -17.993 33.878 1.00 27.62 O +ATOM 1804 CB LYS B1098 31.286 -18.768 35.533 1.00 30.86 C +ATOM 1805 CG LYS B1098 30.828 -19.731 36.613 1.00 36.66 C +ATOM 1806 CD LYS B1098 31.132 -19.057 37.964 1.00 47.73 C +ATOM 1807 CE LYS B1098 30.805 -19.945 39.149 1.00 48.65 C +ATOM 1808 NZ LYS B1098 31.175 -19.270 40.432 1.00 58.57 N +ATOM 1809 N VAL B1099 28.727 -20.233 33.898 1.00 24.55 N +ATOM 1810 CA VAL B1099 27.290 -20.226 33.681 1.00 24.78 C +ATOM 1811 C VAL B1099 26.526 -20.972 34.762 1.00 28.00 C +ATOM 1812 O VAL B1099 26.804 -22.153 35.047 1.00 25.62 O +ATOM 1813 CB VAL B1099 26.950 -20.919 32.321 1.00 22.65 C +ATOM 1814 CG1 VAL B1099 25.426 -20.945 32.132 1.00 24.19 C +ATOM 1815 CG2 VAL B1099 27.712 -20.331 31.150 1.00 24.59 C +ATOM 1816 N LYS B1100 25.544 -20.274 35.332 1.00 22.91 N +ATOM 1817 CA LYS B1100 24.641 -20.893 36.277 1.00 25.99 C +ATOM 1818 C LYS B1100 23.303 -21.080 35.567 1.00 24.27 C +ATOM 1819 O LYS B1100 22.570 -20.101 35.338 1.00 23.27 O +ATOM 1820 CB LYS B1100 24.390 -20.025 37.505 1.00 23.48 C +ATOM 1821 CG LYS B1100 23.425 -20.675 38.501 1.00 27.16 C +ATOM 1822 CD LYS B1100 23.292 -19.894 39.810 1.00 28.78 C +ATOM 1823 CE LYS B1100 22.283 -20.548 40.740 1.00 32.68 C +ATOM 1824 NZ LYS B1100 22.121 -19.792 42.030 1.00 36.51 N +ATOM 1825 N ASP B1101 22.990 -22.354 35.272 1.00 23.30 N +ATOM 1826 CA ASP B1101 21.723 -22.581 34.555 1.00 22.33 C +ATOM 1827 C ASP B1101 20.570 -22.879 35.488 1.00 26.68 C +ATOM 1828 O ASP B1101 20.660 -23.668 36.461 1.00 29.69 O +ATOM 1829 CB ASP B1101 21.896 -23.694 33.521 1.00 27.45 C +ATOM 1830 CG ASP B1101 22.515 -24.950 34.124 1.00 32.82 C +ATOM 1831 OD1 ASP B1101 23.500 -24.859 34.861 1.00 27.66 O +ATOM 1832 OD2 ASP B1101 22.000 -26.040 33.808 1.00 31.86 O +ATOM 1833 N ILE B1102 19.451 -22.198 35.318 1.00 22.90 N +ATOM 1834 CA ILE B1102 18.235 -22.366 36.103 1.00 23.69 C +ATOM 1835 C ILE B1102 16.994 -22.628 35.282 1.00 27.23 C +ATOM 1836 O ILE B1102 16.673 -21.917 34.318 1.00 24.16 O +ATOM 1837 CB ILE B1102 17.991 -21.061 36.933 1.00 24.04 C +ATOM 1838 CG1 ILE B1102 19.195 -20.744 37.820 1.00 28.02 C +ATOM 1839 CG2 ILE B1102 16.691 -21.142 37.724 1.00 25.76 C +ATOM 1840 CD1 ILE B1102 19.137 -19.354 38.467 1.00 26.91 C +ATOM 1841 N ILE B1103 16.215 -23.658 35.623 1.00 27.05 N +ATOM 1842 CA ILE B1103 14.923 -23.948 35.072 1.00 28.30 C +ATOM 1843 C ILE B1103 13.927 -23.901 36.231 1.00 32.47 C +ATOM 1844 O ILE B1103 14.167 -24.543 37.255 1.00 31.76 O +ATOM 1845 CB ILE B1103 14.760 -25.282 34.343 1.00 31.24 C +ATOM 1846 CG1 ILE B1103 15.750 -25.353 33.172 1.00 29.53 C +ATOM 1847 CG2 ILE B1103 13.330 -25.520 33.889 1.00 27.63 C +ATOM 1848 CD1 ILE B1103 15.904 -26.768 32.645 1.00 35.98 C +ATOM 1849 N VAL B1104 12.896 -23.083 36.104 1.00 28.88 N +ATOM 1850 CA VAL B1104 11.945 -22.955 37.196 1.00 25.74 C +ATOM 1851 C VAL B1104 10.532 -22.882 36.648 1.00 29.53 C +ATOM 1852 O VAL B1104 10.341 -22.426 35.512 1.00 29.55 O +ATOM 1853 CB VAL B1104 12.297 -21.726 38.041 1.00 27.71 C +ATOM 1854 CG1 VAL B1104 12.156 -20.461 37.180 1.00 26.77 C +ATOM 1855 CG2 VAL B1104 11.477 -21.592 39.319 1.00 34.50 C +ATOM 1856 N VAL B1105 9.573 -23.454 37.364 1.00 29.73 N +ATOM 1857 CA VAL B1105 8.170 -23.393 36.937 1.00 28.74 C +ATOM 1858 C VAL B1105 7.578 -22.147 37.586 1.00 29.02 C +ATOM 1859 O VAL B1105 7.707 -21.931 38.800 1.00 31.63 O +ATOM 1860 CB VAL B1105 7.326 -24.634 37.353 1.00 30.53 C +ATOM 1861 CG1 VAL B1105 5.861 -24.439 36.942 1.00 28.86 C +ATOM 1862 CG2 VAL B1105 7.830 -25.921 36.722 1.00 32.52 C +ATOM 1863 N GLY B1106 6.875 -21.299 36.822 1.00 27.04 N +ATOM 1864 CA GLY B1106 6.307 -20.107 37.452 1.00 25.26 C +ATOM 1865 C GLY B1106 5.830 -19.103 36.381 1.00 25.08 C +ATOM 1866 O GLY B1106 5.522 -19.533 35.284 1.00 26.39 O +ATOM 1867 N ILE B1107 5.569 -17.898 36.805 1.00 25.86 N +ATOM 1868 CA ILE B1107 5.135 -16.851 35.853 1.00 25.81 C +ATOM 1869 C ILE B1107 6.426 -16.246 35.292 1.00 26.35 C +ATOM 1870 O ILE B1107 7.198 -15.663 36.040 1.00 25.38 O +ATOM 1871 CB ILE B1107 4.305 -15.830 36.646 1.00 30.19 C +ATOM 1872 CG1 ILE B1107 3.069 -16.466 37.318 1.00 30.18 C +ATOM 1873 CG2 ILE B1107 3.823 -14.757 35.669 1.00 30.77 C +ATOM 1874 CD1 ILE B1107 2.267 -15.486 38.158 1.00 38.20 C +ATOM 1875 N PRO B1108 6.678 -16.280 33.973 1.00 23.45 N +ATOM 1876 CA PRO B1108 7.959 -15.831 33.446 1.00 23.14 C +ATOM 1877 C PRO B1108 8.370 -14.445 33.875 1.00 19.28 C +ATOM 1878 O PRO B1108 9.505 -14.263 34.372 1.00 20.71 O +ATOM 1879 CB PRO B1108 7.748 -15.907 31.920 1.00 20.44 C +ATOM 1880 CG PRO B1108 6.882 -17.176 31.853 1.00 28.22 C +ATOM 1881 CD PRO B1108 5.841 -16.964 32.959 1.00 26.36 C +ATOM 1882 N HIS B1109 7.540 -13.401 33.719 1.00 21.29 N +ATOM 1883 CA HIS B1109 8.063 -12.069 34.041 1.00 20.64 C +ATOM 1884 C HIS B1109 8.381 -11.904 35.528 1.00 20.97 C +ATOM 1885 O HIS B1109 9.387 -11.303 35.882 1.00 22.74 O +ATOM 1886 CB HIS B1109 7.139 -10.941 33.561 1.00 22.88 C +ATOM 1887 CG HIS B1109 5.893 -10.721 34.387 1.00 27.53 C +ATOM 1888 ND1 HIS B1109 4.693 -11.325 34.086 1.00 33.93 N +ATOM 1889 CD2 HIS B1109 5.674 -9.949 35.479 1.00 21.43 C +ATOM 1890 CE1 HIS B1109 3.756 -10.946 34.961 1.00 23.35 C +ATOM 1891 NE2 HIS B1109 4.339 -10.141 35.790 1.00 27.20 N +ATOM 1892 N GLU B1110 7.595 -12.579 36.364 1.00 21.75 N +ATOM 1893 CA GLU B1110 7.865 -12.497 37.820 1.00 23.04 C +ATOM 1894 C GLU B1110 9.131 -13.188 38.226 1.00 21.31 C +ATOM 1895 O GLU B1110 9.893 -12.662 39.029 1.00 22.06 O +ATOM 1896 CB GLU B1110 6.649 -13.070 38.581 1.00 24.36 C +ATOM 1897 CG GLU B1110 5.381 -12.270 38.363 1.00 25.37 C +ATOM 1898 CD GLU B1110 4.219 -12.579 39.285 1.00 37.77 C +ATOM 1899 OE1 GLU B1110 4.228 -13.606 39.988 1.00 34.10 O +ATOM 1900 OE2 GLU B1110 3.244 -11.795 39.330 1.00 33.67 O +ATOM 1901 N GLU B1111 9.425 -14.374 37.638 1.00 22.52 N +ATOM 1902 CA GLU B1111 10.645 -15.062 37.973 1.00 22.74 C +ATOM 1903 C GLU B1111 11.874 -14.359 37.459 1.00 21.99 C +ATOM 1904 O GLU B1111 12.944 -14.389 38.093 1.00 21.67 O +ATOM 1905 CB GLU B1111 10.623 -16.527 37.448 1.00 22.64 C +ATOM 1906 CG GLU B1111 9.522 -17.357 38.111 1.00 21.99 C +ATOM 1907 CD GLU B1111 9.936 -17.733 39.529 1.00 29.40 C +ATOM 1908 OE1 GLU B1111 11.110 -17.687 39.909 1.00 28.25 O +ATOM 1909 OE2 GLU B1111 8.974 -18.078 40.248 1.00 35.75 O +ATOM 1910 N ILE B1112 11.790 -13.732 36.257 1.00 20.57 N +ATOM 1911 CA ILE B1112 12.972 -13.007 35.765 1.00 20.36 C +ATOM 1912 C ILE B1112 13.327 -11.868 36.697 1.00 18.73 C +ATOM 1913 O ILE B1112 14.478 -11.661 37.044 1.00 21.29 O +ATOM 1914 CB ILE B1112 12.705 -12.512 34.334 1.00 21.56 C +ATOM 1915 CG1 ILE B1112 12.522 -13.734 33.416 1.00 17.97 C +ATOM 1916 CG2 ILE B1112 13.821 -11.584 33.830 1.00 19.41 C +ATOM 1917 CD1 ILE B1112 11.954 -13.345 32.017 1.00 22.22 C +ATOM 1918 N VAL B1113 12.261 -11.132 37.131 1.00 18.96 N +ATOM 1919 CA VAL B1113 12.519 -10.005 38.039 1.00 20.90 C +ATOM 1920 C VAL B1113 13.089 -10.491 39.373 1.00 23.32 C +ATOM 1921 O VAL B1113 14.038 -9.907 39.882 1.00 22.41 O +ATOM 1922 CB VAL B1113 11.211 -9.231 38.257 1.00 21.31 C +ATOM 1923 CG1 VAL B1113 11.352 -8.166 39.351 1.00 22.59 C +ATOM 1924 CG2 VAL B1113 10.831 -8.515 36.934 1.00 20.90 C +ATOM 1925 N LYS B1114 12.518 -11.557 39.907 1.00 24.37 N +ATOM 1926 CA LYS B1114 12.961 -12.076 41.208 1.00 25.01 C +ATOM 1927 C LYS B1114 14.399 -12.568 41.177 1.00 26.27 C +ATOM 1928 O LYS B1114 15.227 -12.303 42.060 1.00 23.18 O +ATOM 1929 CB LYS B1114 11.977 -13.170 41.634 1.00 25.14 C +ATOM 1930 CG LYS B1114 12.466 -14.068 42.743 1.00 35.67 C +ATOM 1931 CD LYS B1114 11.373 -15.069 43.138 1.00 41.20 C +ATOM 1932 CE LYS B1114 12.067 -16.310 43.694 1.00 51.29 C +ATOM 1933 NZ LYS B1114 11.106 -17.400 44.020 1.00 54.17 N +ATOM 1934 N ILE B1115 14.724 -13.347 40.133 1.00 23.50 N +ATOM 1935 CA ILE B1115 16.038 -13.938 40.002 1.00 22.01 C +ATOM 1936 C ILE B1115 17.069 -12.906 39.641 1.00 25.02 C +ATOM 1937 O ILE B1115 18.187 -12.921 40.149 1.00 21.95 O +ATOM 1938 CB ILE B1115 15.978 -15.138 39.013 1.00 19.81 C +ATOM 1939 CG1 ILE B1115 15.230 -16.307 39.685 1.00 24.06 C +ATOM 1940 CG2 ILE B1115 17.410 -15.531 38.649 1.00 24.35 C +ATOM 1941 CD1 ILE B1115 14.922 -17.451 38.728 1.00 23.65 C +ATOM 1942 N ALA B1116 16.722 -11.828 38.876 1.00 20.11 N +ATOM 1943 CA ALA B1116 17.707 -10.796 38.681 1.00 22.32 C +ATOM 1944 C ALA B1116 18.129 -10.121 40.014 1.00 19.98 C +ATOM 1945 O ALA B1116 19.328 -9.885 40.182 1.00 21.62 O +ATOM 1946 CB ALA B1116 17.141 -9.679 37.820 1.00 19.95 C +ATOM 1947 N GLU B1117 17.098 -9.929 40.851 1.00 22.33 N +ATOM 1948 CA GLU B1117 17.415 -9.356 42.180 1.00 22.65 C +ATOM 1949 C GLU B1117 18.151 -10.350 43.090 1.00 21.73 C +ATOM 1950 O GLU B1117 19.213 -9.982 43.663 1.00 24.22 O +ATOM 1951 CB GLU B1117 16.015 -9.018 42.756 1.00 23.52 C +ATOM 1952 CG GLU B1117 16.015 -8.631 44.247 1.00 27.77 C +ATOM 1953 CD GLU B1117 16.765 -7.368 44.569 1.00 30.26 C +ATOM 1954 OE1 GLU B1117 16.907 -6.457 43.719 1.00 28.74 O +ATOM 1955 OE2 GLU B1117 17.241 -7.201 45.739 1.00 29.27 O +ATOM 1956 N ASP B1118 17.736 -11.620 43.068 1.00 24.32 N +ATOM 1957 CA ASP B1118 18.356 -12.601 44.018 1.00 25.04 C +ATOM 1958 C ASP B1118 19.804 -12.867 43.678 1.00 28.63 C +ATOM 1959 O ASP B1118 20.683 -13.037 44.559 1.00 27.80 O +ATOM 1960 CB ASP B1118 17.483 -13.850 44.046 1.00 26.51 C +ATOM 1961 CG ASP B1118 16.162 -13.732 44.768 1.00 36.54 C +ATOM 1962 OD1 ASP B1118 15.831 -12.677 45.346 1.00 35.32 O +ATOM 1963 OD2 ASP B1118 15.319 -14.652 44.847 1.00 36.09 O +ATOM 1964 N GLU B1119 20.113 -12.974 42.364 1.00 25.73 N +ATOM 1965 CA GLU B1119 21.478 -13.216 41.908 1.00 25.51 C +ATOM 1966 C GLU B1119 22.376 -11.995 41.862 1.00 24.97 C +ATOM 1967 O GLU B1119 23.577 -12.006 41.554 1.00 27.54 O +ATOM 1968 CB GLU B1119 21.434 -13.973 40.543 1.00 25.17 C +ATOM 1969 CG GLU B1119 20.653 -15.296 40.631 1.00 25.06 C +ATOM 1970 CD GLU B1119 21.455 -16.436 41.266 1.00 32.27 C +ATOM 1971 OE1 GLU B1119 22.667 -16.323 41.449 1.00 34.19 O +ATOM 1972 OE2 GLU B1119 20.850 -17.467 41.573 1.00 37.65 O +ATOM 1973 N GLY B1120 21.889 -10.769 42.099 1.00 25.30 N +ATOM 1974 CA GLY B1120 22.664 -9.547 42.044 1.00 24.21 C +ATOM 1975 C GLY B1120 23.282 -9.258 40.679 1.00 26.07 C +ATOM 1976 O GLY B1120 24.445 -8.849 40.553 1.00 24.63 O +ATOM 1977 N VAL B1121 22.477 -9.415 39.622 1.00 24.24 N +ATOM 1978 CA VAL B1121 23.070 -9.186 38.294 1.00 23.35 C +ATOM 1979 C VAL B1121 23.290 -7.714 38.006 1.00 22.80 C +ATOM 1980 O VAL B1121 22.585 -6.899 38.585 1.00 24.35 O +ATOM 1981 CB VAL B1121 22.234 -9.877 37.193 1.00 19.91 C +ATOM 1982 CG1 VAL B1121 21.930 -11.325 37.569 1.00 19.15 C +ATOM 1983 CG2 VAL B1121 20.941 -9.150 36.888 1.00 22.74 C +ATOM 1984 N ASP B1122 24.142 -7.387 37.065 1.00 21.99 N +ATOM 1985 CA ASP B1122 24.446 -6.051 36.569 1.00 19.82 C +ATOM 1986 C ASP B1122 23.581 -5.643 35.351 1.00 23.05 C +ATOM 1987 O ASP B1122 23.512 -4.442 35.074 1.00 23.17 O +ATOM 1988 CB ASP B1122 25.923 -6.014 36.177 1.00 22.91 C +ATOM 1989 CG ASP B1122 26.832 -6.289 37.389 1.00 28.93 C +ATOM 1990 OD1 ASP B1122 26.781 -5.442 38.316 1.00 26.85 O +ATOM 1991 OD2 ASP B1122 27.570 -7.302 37.458 1.00 24.08 O +ATOM 1992 N ILE B1123 22.938 -6.618 34.719 1.00 19.72 N +ATOM 1993 CA ILE B1123 22.179 -6.264 33.499 1.00 19.87 C +ATOM 1994 C ILE B1123 21.354 -7.486 33.131 1.00 20.72 C +ATOM 1995 O ILE B1123 21.763 -8.620 33.451 1.00 19.53 O +ATOM 1996 CB ILE B1123 23.147 -5.875 32.379 1.00 18.60 C +ATOM 1997 CG1 ILE B1123 22.342 -5.497 31.118 1.00 20.38 C +ATOM 1998 CG2 ILE B1123 24.154 -6.989 32.036 1.00 20.08 C +ATOM 1999 CD1 ILE B1123 23.258 -4.854 30.060 1.00 22.73 C +ATOM 2000 N ILE B1124 20.206 -7.273 32.528 1.00 17.71 N +ATOM 2001 CA ILE B1124 19.399 -8.338 31.964 1.00 17.72 C +ATOM 2002 C ILE B1124 19.468 -8.174 30.437 1.00 18.98 C +ATOM 2003 O ILE B1124 19.223 -7.049 29.988 1.00 20.45 O +ATOM 2004 CB ILE B1124 17.922 -8.184 32.377 1.00 18.31 C +ATOM 2005 CG1 ILE B1124 17.872 -8.178 33.958 1.00 19.59 C +ATOM 2006 CG2 ILE B1124 17.199 -9.420 31.890 1.00 21.20 C +ATOM 2007 CD1 ILE B1124 16.461 -8.024 34.443 1.00 19.84 C +ATOM 2008 N ILE B1125 19.836 -9.207 29.694 1.00 17.78 N +ATOM 2009 CA ILE B1125 19.896 -9.080 28.201 1.00 17.43 C +ATOM 2010 C ILE B1125 18.800 -10.017 27.641 1.00 19.07 C +ATOM 2011 O ILE B1125 18.828 -11.223 27.889 1.00 18.36 O +ATOM 2012 CB ILE B1125 21.290 -9.483 27.720 1.00 17.44 C +ATOM 2013 CG1 ILE B1125 22.348 -8.470 28.200 1.00 16.61 C +ATOM 2014 CG2 ILE B1125 21.279 -9.475 26.167 1.00 16.34 C +ATOM 2015 CD1 ILE B1125 23.775 -8.794 27.745 1.00 16.65 C +ATOM 2016 N MET B1126 17.816 -9.489 26.911 1.00 17.21 N +ATOM 2017 CA MET B1126 16.646 -10.328 26.517 1.00 16.48 C +ATOM 2018 C MET B1126 16.143 -9.891 25.153 1.00 18.33 C +ATOM 2019 O MET B1126 16.463 -8.775 24.727 1.00 17.90 O +ATOM 2020 CB MET B1126 15.536 -10.328 27.629 1.00 15.63 C +ATOM 2021 CG MET B1126 14.851 -8.926 27.782 1.00 19.17 C +ATOM 2022 SD MET B1126 13.893 -8.735 29.413 1.00 6.53 S +ATOM 2023 CE MET B1126 12.789 -10.142 29.161 1.00 22.81 C +ATOM 2024 N GLY B1127 15.283 -10.739 24.542 1.00 16.82 N +ATOM 2025 CA GLY B1127 14.725 -10.294 23.251 1.00 18.61 C +ATOM 2026 C GLY B1127 13.554 -9.351 23.467 1.00 18.78 C +ATOM 2027 O GLY B1127 12.947 -9.274 24.539 1.00 17.38 O +ATOM 2028 N SER B1128 13.204 -8.613 22.377 1.00 16.30 N +ATOM 2029 CA SER B1128 11.994 -7.793 22.405 1.00 18.11 C +ATOM 2030 C SER B1128 10.725 -8.642 22.273 1.00 18.49 C +ATOM 2031 O SER B1128 9.630 -8.234 22.697 1.00 19.57 O +ATOM 2032 CB SER B1128 12.005 -6.782 21.264 1.00 19.43 C +ATOM 2033 OG SER B1128 12.022 -7.470 20.008 1.00 19.18 O +ATOM 2034 N HIS B1129 10.842 -9.814 21.628 1.00 16.80 N +ATOM 2035 CA HIS B1129 9.726 -10.714 21.356 1.00 18.54 C +ATOM 2036 C HIS B1129 10.205 -12.147 21.569 1.00 19.96 C +ATOM 2037 O HIS B1129 11.351 -12.356 21.930 1.00 20.30 O +ATOM 2038 CB HIS B1129 9.236 -10.587 19.869 1.00 18.60 C +ATOM 2039 CG HIS B1129 8.693 -9.223 19.529 1.00 17.68 C +ATOM 2040 ND1 HIS B1129 9.435 -8.076 19.365 1.00 17.67 N +ATOM 2041 CD2 HIS B1129 7.389 -8.859 19.320 1.00 20.66 C +ATOM 2042 CE1 HIS B1129 8.628 -7.068 19.088 1.00 18.62 C +ATOM 2043 NE2 HIS B1129 7.352 -7.514 19.053 1.00 18.50 N +ATOM 2044 N GLY B1130 9.260 -13.074 21.450 1.00 18.93 N +ATOM 2045 CA GLY B1130 9.522 -14.425 21.914 1.00 18.19 C +ATOM 2046 C GLY B1130 8.777 -15.446 21.077 1.00 19.89 C +ATOM 2047 O GLY B1130 8.813 -15.282 19.855 1.00 19.55 O +ATOM 2048 N LYS B1131 8.229 -16.453 21.743 1.00 21.58 N +ATOM 2049 CA LYS B1131 7.586 -17.520 20.923 1.00 23.67 C +ATOM 2050 C LYS B1131 6.300 -17.054 20.263 1.00 25.34 C +ATOM 2051 O LYS B1131 5.981 -17.625 19.208 1.00 25.48 O +ATOM 2052 CB LYS B1131 7.330 -18.722 21.831 1.00 21.94 C +ATOM 2053 CG LYS B1131 8.526 -19.524 22.327 1.00 22.73 C +ATOM 2054 CD LYS B1131 9.154 -20.273 21.132 1.00 29.44 C +ATOM 2055 CE LYS B1131 10.089 -21.356 21.622 1.00 33.33 C +ATOM 2056 NZ LYS B1131 10.420 -22.289 20.497 1.00 43.06 N +ATOM 2057 N THR B1132 5.555 -16.046 20.746 1.00 20.55 N +ATOM 2058 CA THR B1132 4.381 -15.589 20.013 1.00 22.22 C +ATOM 2059 C THR B1132 4.756 -14.794 18.788 1.00 26.37 C +ATOM 2060 O THR B1132 4.384 -15.085 17.635 1.00 25.29 O +ATOM 2061 CB THR B1132 3.501 -14.728 20.957 1.00 25.76 C +ATOM 2062 OG1 THR B1132 3.292 -15.507 22.159 1.00 24.30 O +ATOM 2063 CG2 THR B1132 2.161 -14.319 20.382 1.00 25.61 C +ATOM 2064 N ASN B1133 5.597 -13.756 19.013 1.00 22.20 N +ATOM 2065 CA ASN B1133 6.044 -12.877 17.943 1.00 20.53 C +ATOM 2066 C ASN B1133 4.992 -12.567 16.880 1.00 24.22 C +ATOM 2067 O ASN B1133 5.183 -12.848 15.693 1.00 22.91 O +ATOM 2068 CB ASN B1133 7.389 -13.366 17.365 1.00 18.04 C +ATOM 2069 CG ASN B1133 8.015 -12.291 16.498 1.00 20.04 C +ATOM 2070 OD1 ASN B1133 7.689 -11.098 16.568 1.00 24.15 O +ATOM 2071 ND2 ASN B1133 8.970 -12.707 15.653 1.00 24.17 N +ATOM 2072 N LEU B1134 3.926 -11.910 17.341 1.00 22.41 N +ATOM 2073 CA LEU B1134 2.884 -11.421 16.390 1.00 20.52 C +ATOM 2074 C LEU B1134 3.334 -10.091 15.831 1.00 21.57 C +ATOM 2075 O LEU B1134 3.771 -9.153 16.498 1.00 22.06 O +ATOM 2076 CB LEU B1134 1.611 -11.297 17.212 1.00 25.39 C +ATOM 2077 CG LEU B1134 0.305 -11.103 16.445 1.00 41.03 C +ATOM 2078 CD1 LEU B1134 0.098 -12.313 15.530 1.00 38.66 C +ATOM 2079 CD2 LEU B1134 -0.853 -10.979 17.436 1.00 33.90 C +ATOM 2080 N LYS B1135 3.272 -9.958 14.481 1.00 24.28 N +ATOM 2081 CA LYS B1135 3.742 -8.750 13.829 1.00 25.37 C +ATOM 2082 C LYS B1135 3.162 -7.466 14.369 1.00 24.47 C +ATOM 2083 O LYS B1135 3.910 -6.485 14.540 1.00 25.50 O +ATOM 2084 CB LYS B1135 3.398 -8.840 12.317 1.00 32.41 C +ATOM 2085 CG LYS B1135 3.881 -7.625 11.518 1.00 41.59 C +ATOM 2086 CD LYS B1135 5.398 -7.579 11.435 1.00 48.56 C +ATOM 2087 CE LYS B1135 5.966 -6.197 11.172 1.00 56.83 C +ATOM 2088 NZ LYS B1135 6.441 -6.014 9.772 1.00 55.00 N +ATOM 2089 N GLU B1136 1.858 -7.452 14.738 1.00 21.78 N +ATOM 2090 CA GLU B1136 1.259 -6.216 15.199 1.00 23.02 C +ATOM 2091 C GLU B1136 1.721 -5.847 16.607 1.00 21.49 C +ATOM 2092 O GLU B1136 1.496 -4.710 16.976 1.00 23.95 O +ATOM 2093 CB GLU B1136 -0.288 -6.267 15.186 1.00 28.67 C +ATOM 2094 CG GLU B1136 -0.806 -7.361 16.117 1.00 32.04 C +ATOM 2095 CD GLU B1136 -2.306 -7.575 16.038 1.00 48.86 C +ATOM 2096 OE1 GLU B1136 -3.022 -6.580 16.259 1.00 48.52 O +ATOM 2097 OE2 GLU B1136 -2.733 -8.721 15.777 1.00 49.84 O +ATOM 2098 N ILE B1137 2.294 -6.799 17.344 1.00 21.49 N +ATOM 2099 CA ILE B1137 2.720 -6.508 18.714 1.00 21.10 C +ATOM 2100 C ILE B1137 4.152 -5.937 18.633 1.00 19.39 C +ATOM 2101 O ILE B1137 4.988 -6.564 17.989 1.00 21.22 O +ATOM 2102 CB ILE B1137 2.702 -7.780 19.576 1.00 21.51 C +ATOM 2103 CG1 ILE B1137 1.305 -8.339 19.833 1.00 26.19 C +ATOM 2104 CG2 ILE B1137 3.454 -7.545 20.909 1.00 23.42 C +ATOM 2105 CD1 ILE B1137 0.412 -7.458 20.702 1.00 29.37 C +ATOM 2106 N LEU B1138 4.322 -4.732 19.207 1.00 20.67 N +ATOM 2107 CA LEU B1138 5.635 -4.082 19.082 1.00 19.90 C +ATOM 2108 C LEU B1138 6.572 -4.295 20.265 1.00 19.54 C +ATOM 2109 O LEU B1138 7.783 -4.040 20.113 1.00 19.09 O +ATOM 2110 CB LEU B1138 5.486 -2.549 18.851 1.00 19.22 C +ATOM 2111 CG LEU B1138 4.493 -2.260 17.698 1.00 23.42 C +ATOM 2112 CD1 LEU B1138 4.393 -0.727 17.528 1.00 25.51 C +ATOM 2113 CD2 LEU B1138 4.990 -2.840 16.371 1.00 24.81 C +ATOM 2114 N LEU B1139 6.074 -4.994 21.284 1.00 19.66 N +ATOM 2115 CA LEU B1139 6.978 -5.354 22.403 1.00 18.39 C +ATOM 2116 C LEU B1139 6.249 -6.460 23.169 1.00 19.49 C +ATOM 2117 O LEU B1139 5.070 -6.291 23.509 1.00 20.88 O +ATOM 2118 CB LEU B1139 7.198 -4.166 23.318 1.00 19.08 C +ATOM 2119 CG LEU B1139 8.093 -4.433 24.549 1.00 18.23 C +ATOM 2120 CD1 LEU B1139 9.513 -4.802 24.139 1.00 20.19 C +ATOM 2121 CD2 LEU B1139 8.122 -3.144 25.351 1.00 22.32 C +ATOM 2122 N GLY B1140 6.964 -7.556 23.370 1.00 17.71 N +ATOM 2123 CA GLY B1140 6.333 -8.724 24.053 1.00 17.31 C +ATOM 2124 C GLY B1140 6.010 -8.325 25.510 1.00 19.44 C +ATOM 2125 O GLY B1140 6.691 -7.480 26.058 1.00 18.44 O +ATOM 2126 N SER B1141 5.065 -9.051 26.104 1.00 18.97 N +ATOM 2127 CA SER B1141 4.599 -8.782 27.448 1.00 22.42 C +ATOM 2128 C SER B1141 5.616 -9.187 28.506 1.00 21.19 C +ATOM 2129 O SER B1141 5.631 -8.471 29.523 1.00 20.25 O +ATOM 2130 CB SER B1141 3.248 -9.474 27.748 1.00 21.77 C +ATOM 2131 OG SER B1141 3.434 -10.857 27.895 1.00 22.70 O +ATOM 2132 N VAL B1142 6.514 -10.177 28.233 1.00 19.66 N +ATOM 2133 CA VAL B1142 7.468 -10.469 29.325 1.00 18.51 C +ATOM 2134 C VAL B1142 8.491 -9.346 29.427 1.00 18.47 C +ATOM 2135 O VAL B1142 8.780 -8.790 30.472 1.00 18.43 O +ATOM 2136 CB VAL B1142 8.140 -11.836 29.075 1.00 18.00 C +ATOM 2137 CG1 VAL B1142 9.170 -12.130 30.176 1.00 21.28 C +ATOM 2138 CG2 VAL B1142 7.125 -12.972 28.983 1.00 20.70 C +ATOM 2139 N THR B1143 8.986 -8.891 28.235 1.00 17.89 N +ATOM 2140 CA THR B1143 9.942 -7.782 28.250 1.00 21.75 C +ATOM 2141 C THR B1143 9.336 -6.494 28.780 1.00 20.78 C +ATOM 2142 O THR B1143 9.984 -5.822 29.582 1.00 17.96 O +ATOM 2143 CB THR B1143 10.537 -7.500 26.844 1.00 18.11 C +ATOM 2144 OG1 THR B1143 11.033 -8.794 26.441 1.00 18.95 O +ATOM 2145 CG2 THR B1143 11.605 -6.440 26.930 1.00 18.03 C +ATOM 2146 N GLU B1144 8.108 -6.167 28.351 1.00 19.96 N +ATOM 2147 CA GLU B1144 7.503 -4.943 28.897 1.00 19.21 C +ATOM 2148 C GLU B1144 7.341 -5.027 30.416 1.00 19.98 C +ATOM 2149 O GLU B1144 7.686 -4.065 31.080 1.00 20.39 O +ATOM 2150 CB GLU B1144 6.136 -4.714 28.232 1.00 19.86 C +ATOM 2151 CG GLU B1144 5.641 -3.306 28.684 1.00 24.37 C +ATOM 2152 CD GLU B1144 4.403 -2.877 27.947 1.00 32.95 C +ATOM 2153 OE1 GLU B1144 4.033 -3.463 26.909 1.00 27.55 O +ATOM 2154 OE2 GLU B1144 3.750 -1.898 28.409 1.00 31.02 O +ATOM 2155 N ASN B1145 6.905 -6.169 30.942 1.00 20.50 N +ATOM 2156 CA ASN B1145 6.816 -6.265 32.424 1.00 19.22 C +ATOM 2157 C ASN B1145 8.161 -6.248 33.111 1.00 20.94 C +ATOM 2158 O ASN B1145 8.290 -5.691 34.214 1.00 21.53 O +ATOM 2159 CB ASN B1145 6.143 -7.597 32.774 1.00 21.38 C +ATOM 2160 CG ASN B1145 4.649 -7.567 32.817 1.00 25.89 C +ATOM 2161 OD1 ASN B1145 4.010 -6.788 33.544 1.00 28.10 O +ATOM 2162 ND2 ASN B1145 4.004 -8.457 32.045 1.00 32.30 N +ATOM 2163 N VAL B1146 9.196 -6.909 32.542 1.00 18.26 N +ATOM 2164 CA VAL B1146 10.503 -6.848 33.205 1.00 19.79 C +ATOM 2165 C VAL B1146 11.079 -5.447 33.200 1.00 22.40 C +ATOM 2166 O VAL B1146 11.659 -5.005 34.216 1.00 23.33 O +ATOM 2167 CB VAL B1146 11.491 -7.826 32.508 1.00 19.96 C +ATOM 2168 CG1 VAL B1146 12.922 -7.554 32.980 1.00 19.90 C +ATOM 2169 CG2 VAL B1146 10.963 -9.245 32.778 1.00 21.12 C +ATOM 2170 N ILE B1147 10.931 -4.681 32.101 1.00 17.60 N +ATOM 2171 CA ILE B1147 11.483 -3.326 32.145 1.00 17.83 C +ATOM 2172 C ILE B1147 10.762 -2.487 33.215 1.00 20.07 C +ATOM 2173 O ILE B1147 11.397 -1.665 33.890 1.00 21.43 O +ATOM 2174 CB ILE B1147 11.308 -2.660 30.754 1.00 19.76 C +ATOM 2175 CG1 ILE B1147 12.279 -3.335 29.747 1.00 20.13 C +ATOM 2176 CG2 ILE B1147 11.535 -1.165 30.829 1.00 21.17 C +ATOM 2177 CD1 ILE B1147 11.819 -2.912 28.337 1.00 22.84 C +ATOM 2178 N LYS B1148 9.456 -2.584 33.281 1.00 20.94 N +ATOM 2179 CA LYS B1148 8.641 -1.781 34.206 1.00 18.81 C +ATOM 2180 C LYS B1148 8.801 -2.251 35.653 1.00 22.79 C +ATOM 2181 O LYS B1148 8.621 -1.414 36.524 1.00 22.11 O +ATOM 2182 CB LYS B1148 7.153 -1.892 33.845 1.00 20.10 C +ATOM 2183 CG LYS B1148 6.896 -1.151 32.514 1.00 19.23 C +ATOM 2184 CD LYS B1148 5.451 -1.113 32.115 1.00 21.78 C +ATOM 2185 CE LYS B1148 5.239 -0.094 30.981 1.00 18.89 C +ATOM 2186 NZ LYS B1148 3.780 -0.246 30.582 1.00 23.63 N +ATOM 2187 N LYS B1149 9.106 -3.533 35.842 1.00 21.43 N +ATOM 2188 CA LYS B1149 9.094 -3.962 37.280 1.00 20.34 C +ATOM 2189 C LYS B1149 10.475 -4.127 37.826 1.00 23.19 C +ATOM 2190 O LYS B1149 10.596 -4.172 39.071 1.00 24.33 O +ATOM 2191 CB LYS B1149 8.234 -5.223 37.382 1.00 27.52 C +ATOM 2192 CG LYS B1149 6.722 -4.992 37.245 1.00 30.17 C +ATOM 2193 CD LYS B1149 5.962 -6.303 37.117 1.00 34.53 C +ATOM 2194 CE LYS B1149 4.520 -6.116 36.684 1.00 42.44 C +ATOM 2195 NZ LYS B1149 3.744 -7.375 36.864 1.00 53.85 N +ATOM 2196 N SER B1150 11.502 -4.495 37.072 1.00 18.26 N +ATOM 2197 CA SER B1150 12.853 -4.605 37.578 1.00 21.32 C +ATOM 2198 C SER B1150 13.563 -3.281 37.687 1.00 23.04 C +ATOM 2199 O SER B1150 13.422 -2.390 36.812 1.00 23.75 O +ATOM 2200 CB SER B1150 13.651 -5.540 36.643 1.00 23.36 C +ATOM 2201 OG SER B1150 14.991 -5.703 37.119 1.00 20.51 O +ATOM 2202 N ASN B1151 14.476 -3.119 38.660 1.00 20.03 N +ATOM 2203 CA ASN B1151 15.309 -1.921 38.681 1.00 19.05 C +ATOM 2204 C ASN B1151 16.674 -2.140 38.058 1.00 19.31 C +ATOM 2205 O ASN B1151 17.580 -1.316 38.030 1.00 20.60 O +ATOM 2206 CB ASN B1151 15.487 -1.441 40.122 1.00 23.10 C +ATOM 2207 CG ASN B1151 16.190 -2.436 41.030 1.00 30.74 C +ATOM 2208 OD1 ASN B1151 16.809 -3.417 40.617 1.00 29.01 O +ATOM 2209 ND2 ASN B1151 16.099 -2.179 42.331 1.00 29.61 N +ATOM 2210 N LYS B1152 16.816 -3.283 37.312 1.00 20.82 N +ATOM 2211 CA LYS B1152 18.083 -3.561 36.675 1.00 17.60 C +ATOM 2212 C LYS B1152 18.117 -2.952 35.270 1.00 17.40 C +ATOM 2213 O LYS B1152 17.022 -2.900 34.689 1.00 19.91 O +ATOM 2214 CB LYS B1152 18.239 -5.090 36.473 1.00 19.93 C +ATOM 2215 CG LYS B1152 18.346 -5.864 37.827 1.00 22.13 C +ATOM 2216 CD LYS B1152 19.518 -5.453 38.679 1.00 20.85 C +ATOM 2217 CE LYS B1152 19.524 -6.352 39.954 1.00 24.94 C +ATOM 2218 NZ LYS B1152 20.697 -5.888 40.783 1.00 26.78 N +ATOM 2219 N PRO B1153 19.280 -2.665 34.734 1.00 18.25 N +ATOM 2220 CA PRO B1153 19.390 -2.240 33.330 1.00 19.75 C +ATOM 2221 C PRO B1153 18.940 -3.401 32.440 1.00 18.33 C +ATOM 2222 O PRO B1153 19.253 -4.573 32.761 1.00 18.28 O +ATOM 2223 CB PRO B1153 20.884 -1.954 33.126 1.00 19.44 C +ATOM 2224 CG PRO B1153 21.465 -1.797 34.526 1.00 22.23 C +ATOM 2225 CD PRO B1153 20.599 -2.670 35.357 1.00 21.18 C +ATOM 2226 N VAL B1154 18.130 -3.080 31.423 1.00 18.13 N +ATOM 2227 CA VAL B1154 17.676 -4.133 30.493 1.00 18.82 C +ATOM 2228 C VAL B1154 18.092 -3.798 29.052 1.00 17.77 C +ATOM 2229 O VAL B1154 17.724 -2.731 28.540 1.00 18.35 O +ATOM 2230 CB VAL B1154 16.146 -4.209 30.520 1.00 22.57 C +ATOM 2231 CG1 VAL B1154 15.662 -5.336 29.559 1.00 22.20 C +ATOM 2232 CG2 VAL B1154 15.605 -4.602 31.908 1.00 21.93 C +ATOM 2233 N LEU B1155 18.891 -4.692 28.493 1.00 17.05 N +ATOM 2234 CA LEU B1155 19.241 -4.571 27.041 1.00 15.39 C +ATOM 2235 C LEU B1155 18.156 -5.308 26.278 1.00 17.81 C +ATOM 2236 O LEU B1155 18.083 -6.522 26.373 1.00 18.92 O +ATOM 2237 CB LEU B1155 20.645 -5.107 26.777 1.00 13.85 C +ATOM 2238 CG LEU B1155 21.031 -5.161 25.259 1.00 18.78 C +ATOM 2239 CD1 LEU B1155 20.922 -3.778 24.639 1.00 20.17 C +ATOM 2240 CD2 LEU B1155 22.495 -5.661 25.116 1.00 19.89 C +ATOM 2241 N VAL B1156 17.362 -4.615 25.467 1.00 14.75 N +ATOM 2242 CA VAL B1156 16.308 -5.188 24.672 1.00 17.22 C +ATOM 2243 C VAL B1156 16.806 -5.365 23.231 1.00 18.96 C +ATOM 2244 O VAL B1156 17.155 -4.395 22.584 1.00 17.23 O +ATOM 2245 CB VAL B1156 15.076 -4.262 24.613 1.00 16.81 C +ATOM 2246 CG1 VAL B1156 13.997 -4.969 23.785 1.00 20.38 C +ATOM 2247 CG2 VAL B1156 14.527 -3.895 26.011 1.00 16.54 C +ATOM 2248 N VAL B1157 16.937 -6.625 22.805 1.00 15.27 N +ATOM 2249 CA VAL B1157 17.452 -6.927 21.477 1.00 16.45 C +ATOM 2250 C VAL B1157 16.246 -7.168 20.556 1.00 17.06 C +ATOM 2251 O VAL B1157 15.426 -8.038 20.880 1.00 18.60 O +ATOM 2252 CB VAL B1157 18.301 -8.197 21.537 1.00 15.86 C +ATOM 2253 CG1 VAL B1157 18.856 -8.578 20.147 1.00 16.89 C +ATOM 2254 CG2 VAL B1157 19.541 -7.987 22.438 1.00 20.18 C +ATOM 2255 N LYS B1158 16.173 -6.440 19.455 1.00 17.19 N +ATOM 2256 CA LYS B1158 14.907 -6.528 18.681 1.00 16.76 C +ATOM 2257 C LYS B1158 14.848 -7.755 17.789 1.00 19.10 C +ATOM 2258 O LYS B1158 15.837 -8.349 17.360 1.00 21.48 O +ATOM 2259 CB LYS B1158 14.758 -5.299 17.738 1.00 19.29 C +ATOM 2260 CG LYS B1158 14.851 -3.959 18.497 1.00 22.09 C +ATOM 2261 CD LYS B1158 13.771 -3.773 19.511 1.00 21.36 C +ATOM 2262 CE LYS B1158 12.306 -4.030 19.130 1.00 20.96 C +ATOM 2263 NZ LYS B1158 11.839 -3.007 18.090 1.00 21.96 N +ATOM 2264 N ARG B1159 13.603 -8.112 17.471 1.00 19.31 N +ATOM 2265 CA ARG B1159 13.358 -9.261 16.580 1.00 15.86 C +ATOM 2266 C ARG B1159 13.839 -8.956 15.164 1.00 19.12 C +ATOM 2267 O ARG B1159 14.151 -7.841 14.841 1.00 20.95 O +ATOM 2268 CB ARG B1159 11.840 -9.515 16.542 1.00 16.71 C +ATOM 2269 CG ARG B1159 11.064 -8.289 16.019 1.00 19.07 C +ATOM 2270 CD ARG B1159 9.554 -8.596 15.955 1.00 18.50 C +ATOM 2271 NE ARG B1159 8.794 -7.392 15.556 1.00 20.37 N +ATOM 2272 CZ ARG B1159 7.450 -7.361 15.580 1.00 22.44 C +ATOM 2273 NH1 ARG B1159 6.732 -8.395 16.012 1.00 21.51 N +ATOM 2274 NH2 ARG B1159 6.783 -6.267 15.229 1.00 22.98 N +ATOM 2275 N LYS B1160 13.915 -10.031 14.359 1.00 18.15 N +ATOM 2276 CA LYS B1160 14.318 -9.783 12.949 1.00 19.74 C +ATOM 2277 C LYS B1160 13.390 -8.784 12.287 1.00 23.87 C +ATOM 2278 O LYS B1160 12.215 -8.712 12.560 1.00 26.83 O +ATOM 2279 CB LYS B1160 14.256 -11.122 12.190 1.00 24.64 C +ATOM 2280 CG LYS B1160 15.383 -12.080 12.490 1.00 25.12 C +ATOM 2281 CD LYS B1160 15.119 -13.428 11.772 1.00 31.89 C +ATOM 2282 CE LYS B1160 16.088 -14.463 12.330 1.00 41.85 C +ATOM 2283 NZ LYS B1160 17.492 -13.963 12.333 1.00 44.76 N +ATOM 2284 N ASN B1161 13.946 -8.093 11.267 1.00 24.03 N +ATOM 2285 CA ASN B1161 13.176 -7.116 10.500 1.00 28.42 C +ATOM 2286 C ASN B1161 12.283 -7.872 9.504 1.00 32.27 C +ATOM 2287 O ASN B1161 12.663 -8.950 9.022 1.00 31.95 O +ATOM 2288 CB ASN B1161 14.109 -6.197 9.725 1.00 29.11 C +ATOM 2289 CG ASN B1161 15.043 -5.384 10.586 1.00 34.70 C +ATOM 2290 OD1 ASN B1161 16.256 -5.304 10.342 1.00 37.24 O +ATOM 2291 ND2 ASN B1161 14.439 -4.771 11.597 1.00 28.63 N +ATOM 2292 N SER B1162 11.046 -7.434 9.380 1.00 35.98 N +ATOM 2293 CA SER B1162 9.982 -8.171 8.695 1.00 45.66 C +ATOM 2294 C SER B1162 10.166 -9.685 8.678 1.00 51.38 C +ATOM 2295 O SER B1162 9.658 -10.389 7.752 1.00 53.84 O +ATOM 2296 CB SER B1162 9.722 -7.536 7.327 1.00 51.51 C +ATOM 2297 OG SER B1162 9.548 -6.129 7.499 1.00 49.10 O +ATOM 2298 OXT SER B1162 10.167 -10.264 9.812 1.00 52.87 O +TER 2299 SER B1162 +HETATM 2300 MN MN 4001 10.317 13.279 28.794 1.00 23.56 MN +HETATM 2301 MN MN 4002 6.211 -15.089 25.149 1.00 22.52 MN +HETATM 2302 PG ATP 2001 7.375 11.592 29.466 1.00 21.87 P +HETATM 2303 O1G ATP 2001 6.597 10.650 28.697 1.00 20.88 O +HETATM 2304 O2G ATP 2001 8.159 12.427 28.561 1.00 23.65 O +HETATM 2305 O3G ATP 2001 6.566 12.521 30.288 1.00 24.77 O +HETATM 2306 PB ATP 2001 9.757 11.022 31.130 1.00 21.53 P +HETATM 2307 O1B ATP 2001 9.823 10.660 32.573 1.00 22.13 O +HETATM 2308 O2B ATP 2001 10.219 12.389 30.930 1.00 19.63 O +HETATM 2309 O3B ATP 2001 8.296 10.792 30.548 1.00 23.73 O +HETATM 2310 PA ATP 2001 11.319 9.977 28.815 1.00 20.99 P +HETATM 2311 O1A ATP 2001 10.689 8.875 28.094 1.00 21.92 O +HETATM 2312 O2A ATP 2001 11.109 11.264 28.162 1.00 22.40 O +HETATM 2313 O3A ATP 2001 10.690 10.004 30.310 1.00 21.21 O +HETATM 2314 O5* ATP 2001 12.839 9.812 29.105 1.00 20.20 O +HETATM 2315 C5* ATP 2001 13.508 8.510 28.842 1.00 17.66 C +HETATM 2316 C4* ATP 2001 14.854 8.819 28.190 1.00 21.14 C +HETATM 2317 O4* ATP 2001 14.502 9.374 26.881 1.00 18.97 O +HETATM 2318 C3* ATP 2001 15.703 9.925 28.830 1.00 23.48 C +HETATM 2319 O3* ATP 2001 16.477 9.405 29.954 1.00 19.48 O +HETATM 2320 C2* ATP 2001 16.621 10.247 27.610 1.00 22.31 C +HETATM 2321 O2* ATP 2001 17.655 9.243 27.483 1.00 20.69 O +HETATM 2322 C1* ATP 2001 15.584 10.156 26.435 1.00 18.18 C +HETATM 2323 N9 ATP 2001 15.007 11.446 26.091 1.00 18.93 N +HETATM 2324 C8 ATP 2001 13.858 12.048 26.492 1.00 22.01 C +HETATM 2325 N7 ATP 2001 13.622 13.227 25.948 1.00 19.93 N +HETATM 2326 C5 ATP 2001 14.663 13.453 25.178 1.00 20.24 C +HETATM 2327 C6 ATP 2001 15.012 14.519 24.373 1.00 20.47 C +HETATM 2328 N6 ATP 2001 14.218 15.605 24.234 1.00 20.51 N +HETATM 2329 N1 ATP 2001 16.163 14.436 23.722 1.00 21.70 N +HETATM 2330 C2 ATP 2001 17.023 13.354 23.785 1.00 23.10 C +HETATM 2331 N3 ATP 2001 16.722 12.327 24.557 1.00 20.05 N +HETATM 2332 C4 ATP 2001 15.572 12.423 25.206 1.00 20.46 C +HETATM 2333 PG ATP 3001 3.835 -12.685 24.525 1.00 20.85 P +HETATM 2334 O1G ATP 3001 3.473 -11.441 25.259 1.00 21.13 O +HETATM 2335 O2G ATP 3001 4.353 -13.633 25.455 1.00 22.89 O +HETATM 2336 O3G ATP 3001 2.717 -13.240 23.748 1.00 24.04 O +HETATM 2337 PB ATP 3001 6.270 -12.757 22.858 1.00 19.91 P +HETATM 2338 O1B ATP 3001 6.388 -12.385 21.442 1.00 20.64 O +HETATM 2339 O2B ATP 3001 6.341 -14.213 23.019 1.00 18.32 O +HETATM 2340 O3B ATP 3001 4.948 -12.151 23.460 1.00 23.09 O +HETATM 2341 PA ATP 3001 8.072 -12.203 25.168 1.00 20.61 P +HETATM 2342 O1A ATP 3001 7.796 -10.978 25.877 1.00 19.12 O +HETATM 2343 O2A ATP 3001 7.641 -13.425 25.756 1.00 20.22 O +HETATM 2344 O3A ATP 3001 7.449 -12.039 23.657 1.00 20.12 O +HETATM 2345 O5* ATP 3001 9.573 -12.486 24.776 1.00 18.70 O +HETATM 2346 C5* ATP 3001 10.540 -11.450 25.086 1.00 20.72 C +HETATM 2347 C4* ATP 3001 11.770 -12.085 25.707 1.00 17.11 C +HETATM 2348 O4* ATP 3001 11.391 -12.531 27.070 1.00 18.95 O +HETATM 2349 C3* ATP 3001 12.308 -13.351 25.059 1.00 21.39 C +HETATM 2350 O3* ATP 3001 13.126 -13.089 23.910 1.00 17.06 O +HETATM 2351 C2* ATP 3001 13.088 -13.963 26.249 1.00 20.81 C +HETATM 2352 O2* ATP 3001 14.349 -13.277 26.384 1.00 18.17 O +HETATM 2353 C1* ATP 3001 12.130 -13.643 27.426 1.00 18.06 C +HETATM 2354 N9 ATP 3001 11.244 -14.746 27.773 1.00 18.40 N +HETATM 2355 C8 ATP 3001 9.966 -14.970 27.396 1.00 17.84 C +HETATM 2356 N7 ATP 3001 9.418 -16.029 27.961 1.00 22.13 N +HETATM 2357 C5 ATP 3001 10.382 -16.544 28.690 1.00 17.05 C +HETATM 2358 C6 ATP 3001 10.389 -17.667 29.501 1.00 19.88 C +HETATM 2359 N6 ATP 3001 9.308 -18.440 29.612 1.00 22.55 N +HETATM 2360 N1 ATP 3001 11.524 -17.941 30.137 1.00 22.65 N +HETATM 2361 C2 ATP 3001 12.625 -17.128 30.031 1.00 18.94 C +HETATM 2362 N3 ATP 3001 12.711 -16.017 29.278 1.00 19.61 N +HETATM 2363 C4 ATP 3001 11.539 -15.835 28.628 1.00 17.34 C +HETATM 2364 O HOH 1 18.201 -5.073 17.879 1.00 19.29 O +HETATM 2365 O HOH 2 16.337 3.373 14.601 1.00 20.95 O +HETATM 2366 O HOH 3 10.971 -14.577 18.296 1.00 21.02 O +HETATM 2367 O HOH 4 21.032 -7.594 16.952 1.00 21.38 O +HETATM 2368 O HOH 5 16.512 8.797 38.377 1.00 24.29 O +HETATM 2369 O HOH 6 4.156 -11.057 20.140 1.00 23.68 O +HETATM 2370 O HOH 7 7.328 9.985 33.779 1.00 22.38 O +HETATM 2371 O HOH 8 7.909 -16.650 24.653 1.00 21.31 O +HETATM 2372 O HOH 9 14.916 11.546 35.558 1.00 22.66 O +HETATM 2373 O HOH 10 19.821 2.634 37.436 1.00 25.30 O +HETATM 2374 O HOH 11 1.823 -11.344 21.983 1.00 22.58 O +HETATM 2375 O HOH 12 24.204 -4.414 17.649 1.00 25.48 O +HETATM 2376 O HOH 13 11.266 8.438 13.117 1.00 21.50 O +HETATM 2377 O HOH 14 2.634 -7.010 24.559 1.00 26.73 O +HETATM 2378 O HOH 15 6.563 -16.049 27.289 1.00 23.55 O +HETATM 2379 O HOH 16 12.437 14.251 29.280 1.00 23.83 O +HETATM 2380 O HOH 17 4.959 -13.630 31.916 1.00 26.74 O +HETATM 2381 O HOH 18 10.712 14.132 26.609 1.00 22.29 O +HETATM 2382 O HOH 19 22.953 13.727 30.208 1.00 28.35 O +HETATM 2383 O HOH 20 9.441 -21.272 25.557 1.00 26.73 O +HETATM 2384 O HOH 21 13.302 -12.578 15.483 1.00 21.80 O +HETATM 2385 O HOH 22 4.466 9.182 29.981 1.00 26.86 O +HETATM 2386 O HOH 23 12.347 -3.692 15.402 1.00 23.98 O +HETATM 2387 O HOH 24 1.718 -9.584 24.076 1.00 26.06 O +HETATM 2388 O HOH 25 3.064 2.106 29.140 1.00 27.90 O +HETATM 2389 O HOH 26 35.270 13.947 19.532 1.00 32.24 O +HETATM 2390 O HOH 27 19.102 0.304 35.902 1.00 21.77 O +HETATM 2391 O HOH 28 4.768 -16.749 24.238 1.00 22.12 O +HETATM 2392 O HOH 29 18.341 -7.376 16.471 1.00 24.16 O +HETATM 2393 O HOH 30 10.241 -15.334 15.840 1.00 25.60 O +HETATM 2394 O HOH 31 9.574 6.697 14.328 1.00 30.42 O +HETATM 2395 O HOH 32 5.061 10.794 32.221 1.00 24.96 O +HETATM 2396 O HOH 33 8.773 12.166 22.060 1.00 24.28 O +HETATM 2397 O HOH 34 9.482 15.203 29.719 1.00 21.15 O +HETATM 2398 O HOH 35 9.030 -3.278 17.792 1.00 25.45 O +HETATM 2399 O HOH 36 12.566 7.141 48.544 1.00 31.77 O +HETATM 2400 O HOH 37 14.407 2.174 39.916 1.00 28.68 O +HETATM 2401 O HOH 38 -0.014 -9.305 13.187 1.00 32.11 O +HETATM 2402 O HOH 39 10.557 15.385 14.371 1.00 27.14 O +HETATM 2403 O HOH 40 7.447 -19.266 25.611 1.00 27.40 O +HETATM 2404 O HOH 41 2.509 -5.997 27.162 1.00 31.59 O +HETATM 2405 O HOH 42 4.601 6.524 29.542 1.00 24.35 O +HETATM 2406 O HOH 43 21.059 22.592 15.686 1.00 26.96 O +HETATM 2407 O HOH 44 11.934 16.959 25.806 1.00 27.37 O +HETATM 2408 O HOH 45 18.036 -19.033 23.342 1.00 26.41 O +HETATM 2409 O HOH 46 15.144 18.213 28.297 1.00 25.50 O +HETATM 2410 O HOH 47 16.380 15.507 11.942 1.00 33.08 O +HETATM 2411 O HOH 48 14.952 -7.285 39.272 1.00 23.32 O +HETATM 2412 O HOH 49 3.327 3.141 33.166 1.00 32.17 O +HETATM 2413 O HOH 50 10.662 -18.371 17.725 1.00 27.25 O +HETATM 2414 O HOH 51 12.986 0.448 38.447 1.00 27.20 O +HETATM 2415 O HOH 52 2.631 -2.558 25.058 1.00 30.86 O +HETATM 2416 O HOH 53 18.766 4.384 6.032 1.00 28.36 O +HETATM 2417 O HOH 54 26.902 -2.488 37.567 1.00 32.50 O +HETATM 2418 O HOH 55 20.377 -7.380 43.307 1.00 29.54 O +HETATM 2419 O HOH 56 16.601 -8.801 47.899 1.00 29.15 O +HETATM 2420 O HOH 57 17.709 12.966 40.608 1.00 34.55 O +HETATM 2421 O HOH 58 4.388 -18.230 28.546 1.00 33.83 O +HETATM 2422 O HOH 59 22.501 1.902 36.933 1.00 27.49 O +HETATM 2423 O HOH 60 23.408 -22.681 21.680 1.00 28.02 O +HETATM 2424 O HOH 61 22.551 -16.980 18.554 1.00 29.14 O +HETATM 2425 O HOH 62 6.785 -19.046 28.253 1.00 25.31 O +HETATM 2426 O HOH 63 13.190 -5.473 13.891 1.00 27.40 O +HETATM 2427 O HOH 64 26.613 -4.653 16.291 1.00 29.82 O +HETATM 2428 O HOH 65 9.335 16.693 25.694 1.00 41.80 O +HETATM 2429 O HOH 66 35.261 11.649 31.797 1.00 42.17 O +HETATM 2430 O HOH 67 8.707 -10.745 40.798 1.00 28.47 O +HETATM 2431 O HOH 68 24.596 -2.142 36.100 1.00 29.31 O +HETATM 2432 O HOH 69 19.733 -26.311 20.989 1.00 31.65 O +HETATM 2433 O HOH 70 17.643 -16.019 15.592 1.00 28.63 O +HETATM 2434 O HOH 71 16.094 11.240 39.808 1.00 28.59 O +HETATM 2435 O HOH 72 17.125 -11.294 47.157 1.00 36.05 O +HETATM 2436 O HOH 73 11.412 -1.527 13.753 1.00 35.09 O +HETATM 2437 O HOH 74 12.633 16.849 28.256 1.00 26.30 O +HETATM 2438 O HOH 75 2.309 -3.440 20.654 1.00 30.67 O +HETATM 2439 O HOH 76 31.126 -20.699 21.744 1.00 27.93 O +HETATM 2440 O HOH 77 12.750 19.332 24.645 1.00 28.81 O +HETATM 2441 O HOH 78 16.444 21.609 14.205 1.00 34.22 O +HETATM 2442 O HOH 79 17.385 1.709 12.647 1.00 27.65 O +HETATM 2443 O HOH 80 14.524 -0.633 19.702 1.00 26.46 O +HETATM 2444 O HOH 81 10.546 -13.313 12.092 1.00 29.85 O +HETATM 2445 O HOH 82 17.917 25.348 17.453 1.00 32.62 O +HETATM 2446 O HOH 83 23.520 23.400 17.389 1.00 29.37 O +HETATM 2447 O HOH 84 11.585 -1.219 40.192 1.00 42.24 O +HETATM 2448 O HOH 85 6.177 11.710 41.206 1.00 31.62 O +HETATM 2449 O HOH 86 7.162 -21.716 29.174 1.00 29.61 O +HETATM 2450 O HOH 87 37.564 6.227 20.389 1.00 45.80 O +HETATM 2451 O HOH 88 6.309 -17.303 39.603 1.00 34.73 O +HETATM 2452 O HOH 89 16.319 -5.797 41.157 1.00 30.71 O +HETATM 2453 O HOH 90 26.723 10.646 35.104 1.00 30.52 O +HETATM 2454 O HOH 91 9.373 4.516 12.774 1.00 38.50 O +HETATM 2455 O HOH 92 17.230 -7.164 14.235 1.00 34.72 O +HETATM 2456 O HOH 93 10.283 13.459 39.568 1.00 37.37 O +HETATM 2457 O HOH 94 18.367 23.199 15.664 1.00 32.45 O +HETATM 2458 O HOH 95 4.873 -15.567 29.412 1.00 32.49 O +HETATM 2459 O HOH 96 19.475 -24.207 22.417 1.00 27.61 O +HETATM 2460 O HOH 97 30.279 -22.665 33.970 1.00 29.58 O +HETATM 2461 O HOH 98 25.110 -16.800 19.397 1.00 28.24 O +HETATM 2462 O HOH 99 1.960 -0.606 21.268 1.00 26.22 O +HETATM 2463 O HOH 100 24.026 3.360 38.882 1.00 37.18 O +HETATM 2464 O HOH 101 32.971 -1.136 33.661 1.00 40.34 O +HETATM 2465 O HOH 102 6.200 -11.464 13.149 1.00 37.91 O +HETATM 2466 O HOH 103 20.976 -22.104 21.167 1.00 32.84 O +HETATM 2467 O HOH 104 4.275 5.544 27.143 1.00 31.29 O +HETATM 2468 O HOH 105 29.259 9.616 34.276 1.00 35.03 O +HETATM 2469 O HOH 106 11.717 3.161 40.499 1.00 33.60 O +HETATM 2470 O HOH 107 14.300 12.549 37.884 1.00 31.58 O +HETATM 2471 O HOH 108 18.783 2.650 39.649 1.00 34.05 O +HETATM 2472 O HOH 109 15.546 15.166 36.083 1.00 30.92 O +HETATM 2473 O HOH 110 2.830 11.957 32.997 1.00 35.76 O +HETATM 2474 O HOH 111 31.959 -25.591 26.068 1.00 32.04 O +HETATM 2475 O HOH 112 22.185 -5.314 15.802 1.00 30.03 O +HETATM 2476 O HOH 113 19.909 -1.825 12.311 1.00 40.93 O +HETATM 2477 O HOH 114 20.384 -28.468 30.964 1.00 37.10 O +HETATM 2478 O HOH 115 0.311 -14.351 24.579 1.00 35.87 O +HETATM 2479 O HOH 116 9.114 -23.837 25.758 1.00 44.44 O +HETATM 2480 O HOH 117 9.367 13.671 13.105 1.00 41.63 O +HETATM 2481 O HOH 118 7.090 10.340 23.371 1.00 29.53 O +HETATM 2482 O HOH 119 0.962 -2.283 15.794 1.00 37.03 O +HETATM 2483 O HOH 120 2.775 9.444 40.732 1.00 37.96 O +HETATM 2484 O HOH 121 9.141 -24.889 28.443 1.00 40.66 O +HETATM 2485 O HOH 122 10.343 -10.803 13.365 1.00 30.15 O +HETATM 2486 O HOH 123 1.149 0.072 16.983 1.00 76.24 O +HETATM 2487 O HOH 124 19.502 -26.608 32.791 1.00 36.70 O +HETATM 2488 O HOH 125 26.126 20.659 20.554 1.00 33.24 O +HETATM 2489 O HOH 126 9.719 2.245 12.919 1.00 40.98 O +HETATM 2490 O HOH 127 17.648 -22.082 21.934 1.00 36.23 O +HETATM 2491 O HOH 128 22.962 -0.661 37.793 1.00 32.04 O +HETATM 2492 O HOH 129 13.581 8.301 40.305 1.00 30.73 O +HETATM 2493 O HOH 130 11.867 17.997 35.694 1.00 44.45 O +HETATM 2494 O HOH 131 22.800 29.210 21.027 1.00 31.16 O +HETATM 2495 O HOH 132 10.005 -9.798 5.285 1.00 37.03 O +HETATM 2496 O HOH 133 3.062 -14.453 27.729 1.00 31.97 O +HETATM 2497 O HOH 134 13.254 -11.434 8.245 1.00 41.59 O +HETATM 2498 O HOH 135 17.420 -25.663 37.493 1.00 42.69 O +HETATM 2499 O HOH 136 27.782 -15.791 41.560 1.00 46.66 O +HETATM 2500 O HOH 137 15.166 10.527 44.222 1.00 33.83 O +HETATM 2501 O HOH 138 2.635 -12.271 12.756 1.00 36.37 O +HETATM 2502 O HOH 139 15.508 20.839 28.240 1.00 41.53 O +HETATM 2503 O HOH 140 9.791 1.103 36.210 1.00 27.82 O +HETATM 2504 O HOH 141 22.063 -25.711 18.915 1.00 38.29 O +HETATM 2505 O HOH 142 8.859 13.975 24.578 1.00 37.05 O +HETATM 2506 O HOH 143 15.601 21.619 25.437 1.00 33.67 O +HETATM 2507 O HOH 144 17.607 11.724 7.274 1.00 36.66 O +HETATM 2508 O HOH 145 21.415 19.056 13.808 1.00 31.83 O +HETATM 2509 O HOH 146 1.707 1.311 19.214 1.00 35.27 O +HETATM 2510 O HOH 147 10.190 -5.818 13.218 1.00 36.16 O +HETATM 2511 O HOH 148 3.906 3.114 22.730 1.00 44.15 O +HETATM 2512 O HOH 149 14.159 10.434 41.608 1.00 30.34 O +HETATM 2513 O HOH 150 19.444 6.679 6.774 1.00 34.01 O +HETATM 2514 O HOH 151 20.988 16.882 11.888 1.00 35.53 O +HETATM 2515 O HOH 152 4.926 3.218 20.308 1.00 35.91 O +HETATM 2516 O HOH 153 19.053 -11.752 12.870 1.00 43.99 O +HETATM 2517 O HOH 154 29.115 -2.797 14.023 1.00 46.00 O +HETATM 2518 O HOH 155 3.921 -11.523 30.609 1.00 33.80 O +HETATM 2519 O HOH 156 0.173 10.634 33.586 1.00 41.28 O +HETATM 2520 O HOH 157 7.129 13.409 26.274 1.00 35.55 O +HETATM 2521 O HOH 158 36.700 17.578 19.942 1.00 39.67 O +HETATM 2522 O HOH 159 4.114 -4.054 12.947 1.00 38.33 O +HETATM 2523 O HOH 160 28.179 26.666 24.886 1.00 51.80 O +HETATM 2524 O HOH 161 9.131 17.457 13.265 1.00 35.46 O +HETATM 2525 O HOH 162 9.397 9.934 40.763 1.00 42.20 O +HETATM 2526 O HOH 163 29.540 20.036 22.037 1.00 38.41 O +HETATM 2527 O HOH 164 5.412 3.582 41.148 1.00 35.73 O +HETATM 2528 O HOH 165 34.297 -1.790 20.361 1.00 53.62 O +HETATM 2529 O HOH 166 13.298 17.700 12.689 1.00 46.38 O +HETATM 2530 O HOH 167 36.220 -20.051 21.690 1.00 44.51 O +HETATM 2531 O HOH 168 3.326 8.229 21.881 1.00 50.32 O +HETATM 2532 O HOH 169 1.560 -4.904 23.395 1.00 33.46 O +HETATM 2533 O HOH 170 2.987 4.413 30.865 1.00 34.01 O +HETATM 2534 O HOH 171 27.456 22.257 22.440 1.00 34.46 O +HETATM 2535 O HOH 172 29.708 -0.194 39.425 1.00 43.76 O +HETATM 2536 O HOH 173 28.241 -12.147 19.326 1.00 34.37 O +HETATM 2537 O HOH 174 12.252 -0.396 42.749 1.00 48.77 O +HETATM 2538 O HOH 175 21.674 10.991 38.380 1.00 34.66 O +HETATM 2539 O HOH 176 12.423 -9.006 5.529 1.00 39.75 O +HETATM 2540 O HOH 177 28.511 -8.586 14.764 1.00 39.67 O +HETATM 2541 O HOH 178 35.908 -10.416 36.680 1.00 44.07 O +HETATM 2542 O HOH 179 11.962 -18.933 41.893 1.00 51.05 O +HETATM 2543 O HOH 180 31.892 -4.731 21.052 1.00 38.27 O +HETATM 2544 O HOH 181 33.337 -3.536 22.905 1.00 36.55 O +HETATM 2545 O HOH 182 12.796 -6.375 5.313 1.00 45.88 O +HETATM 2546 O HOH 183 16.880 36.153 17.432 1.00 39.22 O +HETATM 2547 O HOH 184 24.127 15.383 31.982 1.00 41.54 O +HETATM 2548 O HOH 185 3.755 2.668 18.353 1.00 40.91 O +HETATM 2549 O HOH 186 3.217 6.850 19.759 1.00 38.19 O +HETATM 2550 O HOH 187 5.854 -15.224 14.383 1.00 38.70 O +HETATM 2551 O HOH 188 7.550 -8.584 39.505 1.00 36.21 O +HETATM 2552 O HOH 189 -2.741 -10.182 20.681 1.00 35.89 O +HETATM 2553 O HOH 190 17.378 -0.391 9.459 1.00 40.85 O +HETATM 2554 O HOH 191 2.302 -17.983 21.842 1.00 45.29 O +HETATM 2555 O HOH 192 25.315 -2.274 13.464 1.00 54.83 O +HETATM 2556 O HOH 193 32.753 -22.671 34.093 1.00 46.63 O +HETATM 2557 O HOH 194 35.058 19.031 23.545 1.00 46.45 O +HETATM 2558 O HOH 195 38.430 17.043 24.255 1.00 42.74 O +HETATM 2559 O HOH 196 18.841 14.867 11.609 1.00 44.06 O +HETATM 2560 O HOH 197 30.979 4.131 34.324 1.00 34.56 O +HETATM 2561 O HOH 198 5.303 -20.300 24.370 1.00 37.39 O +HETATM 2562 O HOH 199 21.499 1.828 10.559 1.00 34.51 O +HETATM 2563 O HOH 200 28.181 24.968 21.140 1.00 44.07 O +HETATM 2564 O HOH 201 18.043 -8.880 12.631 1.00 39.91 O +HETATM 2565 O HOH 202 31.880 1.539 22.636 1.00 39.71 O +HETATM 2566 O HOH 203 30.866 -18.796 19.664 1.00 39.42 O +HETATM 2567 O HOH 204 -0.671 -11.706 21.283 1.00 34.82 O +HETATM 2568 O HOH 205 14.430 1.340 12.937 1.00 41.62 O +HETATM 2569 O HOH 206 14.798 31.176 17.694 1.00 41.51 O +HETATM 2570 O HOH 207 6.818 15.975 37.005 1.00 52.16 O +HETATM 2571 O HOH 208 16.761 -4.114 44.642 1.00 40.65 O +HETATM 2572 O HOH 209 4.040 11.598 18.193 1.00 34.73 O +HETATM 2573 O HOH 210 27.197 24.610 18.958 1.00 35.73 O +HETATM 2574 O HOH 211 14.326 2.805 10.609 1.00 46.50 O +HETATM 2575 O HOH 212 13.535 -4.525 41.201 1.00 46.74 O +HETATM 2576 O HOH 213 22.421 12.630 11.685 1.00 48.07 O +HETATM 2577 O HOH 214 18.536 -2.403 45.714 1.00 52.82 O +HETATM 2578 O HOH 215 4.937 11.288 22.342 1.00 40.34 O +HETATM 2579 O HOH 216 7.999 -6.525 41.140 1.00 52.27 O +HETATM 2580 O HOH 217 -2.021 -5.095 18.697 1.00 44.57 O +HETATM 2581 O HOH 218 29.862 20.853 17.975 1.00 35.53 O +HETATM 2582 O HOH 219 -1.317 -14.148 20.183 1.00 46.18 O +HETATM 2583 O HOH 220 9.223 21.870 14.663 1.00 48.47 O +HETATM 2584 O HOH 221 26.032 18.978 31.290 1.00 43.27 O +HETATM 2585 O HOH 222 8.824 -17.453 42.659 1.00 38.65 O +HETATM 2586 O HOH 223 26.779 -0.910 39.587 1.00 45.53 O +HETATM 2587 O HOH 224 31.777 -8.312 20.115 1.00 47.56 O +HETATM 2588 O HOH 225 35.962 -5.548 31.292 1.00 46.16 O +HETATM 2589 O HOH 226 10.717 9.080 43.028 1.00 61.42 O +HETATM 2590 O HOH 227 11.508 -13.254 9.560 1.00 47.48 O +HETATM 2591 O HOH 228 33.753 -2.371 29.343 1.00 37.36 O +HETATM 2592 O HOH 229 9.612 2.010 38.920 1.00 38.04 O +HETATM 2593 O HOH 230 3.930 11.077 15.480 1.00 42.51 O +HETATM 2594 O HOH 231 28.046 3.226 11.769 1.00 53.07 O +HETATM 2595 O HOH 232 11.581 2.254 43.221 1.00 57.43 O +HETATM 2596 O HOH 233 30.206 25.157 27.174 1.00 59.73 O +HETATM 2597 O HOH 234 0.825 -12.315 28.509 1.00 43.53 O +HETATM 2598 O HOH 235 31.827 -4.009 32.366 1.00 54.54 O +HETATM 2599 O HOH 236 22.621 -16.664 15.883 1.00 39.73 O +HETATM 2600 O HOH 237 3.213 -3.999 31.077 1.00 44.62 O +HETATM 2601 O HOH 238 33.013 -5.491 30.599 1.00 35.78 O +HETATM 2602 O HOH 239 3.568 13.948 18.643 1.00 45.18 O +HETATM 2603 O HOH 240 20.033 12.532 10.316 1.00 39.53 O +HETATM 2604 O HOH 241 29.827 -9.951 31.154 1.00 39.96 O +HETATM 2605 O HOH 242 22.132 -9.487 15.206 1.00 36.37 O +HETATM 2606 O HOH 243 17.793 -18.622 15.506 1.00 46.01 O +HETATM 2607 O HOH 244 19.600 -3.608 14.435 1.00 40.20 O +HETATM 2608 O HOH 245 -0.159 -3.726 19.598 1.00 47.10 O +HETATM 2609 O HOH 246 34.983 4.792 30.722 1.00 41.89 O +HETATM 2610 O HOH 247 11.286 5.604 42.060 1.00 43.19 O +HETATM 2611 O HOH 248 5.860 -15.039 41.025 1.00 42.10 O +HETATM 2612 O HOH 249 15.382 -29.308 24.774 1.00 45.77 O +HETATM 2613 O HOH 250 26.305 -28.300 28.871 1.00 46.03 O +HETATM 2614 O HOH 251 12.340 12.623 12.289 1.00 55.06 O +HETATM 2615 O HOH 252 17.716 23.061 26.343 1.00 39.52 O +HETATM 2616 O HOH 253 10.243 -24.879 39.903 1.00 42.62 O +HETATM 2617 O HOH 254 28.492 8.475 12.620 1.00 45.19 O +HETATM 2618 O HOH 255 1.605 -36.131 31.749 1.00 55.67 O +HETATM 2619 O HOH 256 0.498 9.896 39.690 1.00 39.74 O +HETATM 2620 O HOH 257 16.263 -30.301 22.171 1.00 46.67 O +HETATM 2621 O HOH 258 22.890 -28.479 34.400 1.00 59.00 O +HETATM 2622 O HOH 259 2.304 0.690 33.052 1.00 40.80 O +HETATM 2623 O HOH 260 29.246 -11.304 14.057 1.00 52.62 O +HETATM 2624 O HOH 261 12.920 -23.585 20.231 1.00 47.18 O +HETATM 2625 O HOH 262 39.243 -3.818 24.552 1.00 60.84 O +HETATM 2626 O HOH 263 18.643 -33.083 27.038 1.00 53.16 O +HETATM 2627 O HOH 264 35.415 -1.475 17.858 1.00 63.98 O +HETATM 2628 O HOH 265 31.616 -5.060 27.880 1.00 48.98 O +HETATM 2629 O HOH 266 34.817 5.721 32.884 1.00 45.08 O +HETATM 2630 O HOH 267 29.488 0.758 13.913 1.00 39.81 O +HETATM 2631 O HOH 268 28.573 -27.574 30.495 1.00 46.46 O +HETATM 2632 O HOH 269 20.716 -1.634 38.971 1.00 46.56 O +HETATM 2633 O HOH 270 0.844 0.780 23.345 1.00 75.13 O +HETATM 2634 O HOH 271 1.502 -11.755 31.581 1.00 53.35 O +HETATM 2635 O HOH 272 33.247 20.458 19.804 1.00 44.47 O +HETATM 2636 O HOH 273 1.339 -4.739 11.532 1.00 45.51 O +HETATM 2637 O HOH 274 31.710 -3.319 26.227 1.00 40.70 O +HETATM 2638 O HOH 275 8.487 -0.664 39.341 1.00 43.62 O +HETATM 2639 O HOH 276 4.123 15.319 35.920 1.00 51.59 O +HETATM 2640 O HOH 277 23.180 15.295 11.606 1.00 45.74 O +HETATM 2641 O HOH 278 11.508 -26.607 25.710 1.00 40.83 O +HETATM 2642 O HOH 279 29.637 -4.026 27.002 1.00 34.27 O +HETATM 2643 O HOH 280 0.156 -17.826 30.603 1.00 52.15 O +HETATM 2644 O HOH 281 2.249 0.047 27.132 1.00 20.10 O +HETATM 2645 O HOH 282 28.397 -9.995 11.307 1.00 63.97 O +HETATM 2646 O HOH 283 22.388 4.071 7.393 1.00 53.94 O +HETATM 2647 O HOH 284 33.585 -21.393 32.031 1.00 57.00 O +CONECT 2302 2303 2304 2305 2309 +CONECT 2303 2302 +CONECT 2304 2302 +CONECT 2305 2302 +CONECT 2306 2307 2308 2309 2313 +CONECT 2307 2306 +CONECT 2308 2306 +CONECT 2309 2302 2306 +CONECT 2310 2311 2312 2313 2314 +CONECT 2311 2310 +CONECT 2312 2310 +CONECT 2313 2306 2310 +CONECT 2314 2310 2315 +CONECT 2315 2314 2316 +CONECT 2316 2315 2317 2318 +CONECT 2317 2316 2322 +CONECT 2318 2316 2319 2320 +CONECT 2319 2318 +CONECT 2320 2318 2321 2322 +CONECT 2321 2320 +CONECT 2322 2317 2320 2323 +CONECT 2323 2322 2324 2332 +CONECT 2324 2323 2325 +CONECT 2325 2324 2326 +CONECT 2326 2325 2327 2332 +CONECT 2327 2326 2328 2329 +CONECT 2328 2327 +CONECT 2329 2327 2330 +CONECT 2330 2329 2331 +CONECT 2331 2330 2332 +CONECT 2332 2323 2326 2331 +CONECT 2333 2334 2335 2336 2340 +CONECT 2334 2333 +CONECT 2335 2333 +CONECT 2336 2333 +CONECT 2337 2338 2339 2340 2344 +CONECT 2338 2337 +CONECT 2339 2337 +CONECT 2340 2333 2337 +CONECT 2341 2342 2343 2344 2345 +CONECT 2342 2341 +CONECT 2343 2341 +CONECT 2344 2337 2341 +CONECT 2345 2341 2346 +CONECT 2346 2345 2347 +CONECT 2347 2346 2348 2349 +CONECT 2348 2347 2353 +CONECT 2349 2347 2350 2351 +CONECT 2350 2349 +CONECT 2351 2349 2352 2353 +CONECT 2352 2351 +CONECT 2353 2348 2351 2354 +CONECT 2354 2353 2355 2363 +CONECT 2355 2354 2356 +CONECT 2356 2355 2357 +CONECT 2357 2356 2358 2363 +CONECT 2358 2357 2359 2360 +CONECT 2359 2358 +CONECT 2360 2358 2361 +CONECT 2361 2360 2362 +CONECT 2362 2361 2363 +CONECT 2363 2354 2357 2362 +MASTER 247 0 4 10 10 0 0 6 2645 2 62 26 +END diff --git a/pdb1res.pdb b/pdb1res.pdb new file mode 100644 index 0000000..e4512cc --- /dev/null +++ b/pdb1res.pdb @@ -0,0 +1,777 @@ +HEADER SITE-SPECIFIC RECOMBINASE 29-JUN-94 1RES 1RES 2 +COMPND GAMMA DELTA RESOLVASE (DNA BINDING DOMAIN) 1RES 3 +COMPND 2 (NMR, MINIMIZED MEAN STRUCTURE) 1RES 4 +SOURCE (ESCHERICHIA COLI) 1RES 5 +EXPDTA NMR 1RES 6 +AUTHOR G.P.MULLEN 1RES 7 +REVDAT 1 30-NOV-94 1RES 0 1RES 8 +JRNL AUTH T.LIU,E.F.DEROSE,G.P.MULLEN 1RES 9 +JRNL TITL DETERMINATION OF THE STRUCTURE OF THE DNA BINDING 1RES 10 +JRNL TITL 2 DOMAIN OF GAMMA DELTA RESOLVASE IN SOLUTION 1RES 11 +JRNL REF PROTEIN SCI. V. 3 1286 1994 1RES 12 +JRNL REFN ASTM PRCIEI US ISSN 0961-8368 0795 1RES 13 +REMARK 1 1RES 14 +REMARK 2 1RES 15 +REMARK 2 RESOLUTION. NOT APPLICABLE. SEE REMARK 4. 1RES 16 +REMARK 3 1RES 17 +REMARK 3 REFINEMENT. 1RES 18 +REMARK 3 PROGRAM X-PLOR 1RES 19 +REMARK 3 AUTHORS BRUNGER 1RES 20 +REMARK 3 RMSD BOND DISTANCES 0.005 ANGSTROMS 1RES 21 +REMARK 3 RMSD BOND ANGLES 0.592 DEGREES 1RES 22 +REMARK 3 RMSD IMPROPERS 0.582 1RES 23 +REMARK 3 1RES 24 +REMARK 3 RMSD FOR MODELS 1 TO 17 OF PDB ENTRY 1RET WITH RESPECT TO 1RES 25 +REMARK 3 THE AVERAGE MODEL FOR RESIDUES 149 - 180 (ANGSTROMS). 1RES 26 +REMARK 3 HEAVY BACKBONE ATOMS 0.67 + OR - 0.15 1RES 27 +REMARK 3 ALL HEAVY ATOMS 1.49 + OR - 0.20 1RES 28 +REMARK 3 1RES 29 +REMARK 3 RMS DEVIATIONS FOR THE 17 CONFORMERS AND THE AVERAGE 1RES 30 +REMARK 3 STRUCTURE 1RES 31 +REMARK 3 1RES 32 +REMARK 3 RMSD FROM EXPERIMENTAL DISTANCE RESTRAINTS (ANGSTROMS) 1RES 33 +REMARK 3 1RES 34 +REMARK 3 ALL DISTANCE 1RES 35 +REMARK 3 RESTRAINTS (458) 0.061 1RES 36 +REMARK 3 1RES 37 +REMARK 3 INTERPROTON DISTANCES 1RES 38 +REMARK 3 1RES 39 +REMARK 3 INTRARESIDUE (218) 0.046 1RES 40 +REMARK 3 1RES 41 +REMARK 3 INTERRESIDUE 1RES 42 +REMARK 3 SEQUENTIAL AND 1RES 43 +REMARK 3 MEDIUM RANGE 1RES 44 +REMARK 3 (|I - J| L.T.OR.EQ.TO 5) 1RES 45 +REMARK 3 (193) 0.051 1RES 46 +REMARK 3 1RES 47 +REMARK 3 INTERRESIDUE LONG 1RES 48 +REMARK 3 RANGE 1RES 49 +REMARK 3 (|I - J|) G.T. 5 (30) 0.154 1RES 50 +REMARK 3 1RES 51 +REMARK 3 H-BONDS (17) 0.040 1RES 52 +REMARK 3 1RES 53 +REMARK 3 RMSD FROM EXPERIMENTAL 1RES 54 +REMARK 3 DIHEDRAL RESTRAINTS (DEG) 1RES 55 +REMARK 3 (17) 0 1RES 56 +REMARK 4 1RES 57 +REMARK 4 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION 1RES 58 +REMARK 4 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT 1RES 59 +REMARK 4 *CRYST1* AND *SCALE* RECORDS BE INCLUDED, BUT THE VALUES ON 1RES 60 +REMARK 4 THESE RECORDS ARE MEANINGLESS. 1RES 61 +REMARK 5 1RES 62 +REMARK 5 STATISTICS FOR EACH STRUCTURE CAN BE FOUND IN REMARK 5 OF 1RES 63 +REMARK 5 PDB ENTRY 1RET. 1RES 64 +SEQRES 1 43 GLY ARG LYS ARG LYS ILE ASP ARG ASP ALA VAL LEU ASN 1RES 65 +SEQRES 2 43 MET TRP GLN GLN GLY LEU GLY ALA SER HIS ILE SER LYS 1RES 66 +SEQRES 3 43 THR MET ASN ILE ALA ARG SER THR VAL TYR LYS VAL ILE 1RES 67 +SEQRES 4 43 ASN GLU SER ASN 1RES 68 +HELIX 1 H1 ASP 9 GLN 17 1 RESIDUES 149 - 157 1RES 69 +HELIX 2 H2 SER 22 THR 27 1 RESIDUES 162 - 167 1RES 70 +HELIX 3 H3 ARG 32 ASN 43 1 RESIDUES 172 - 183 1RES 71 +CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 1RES 72 +ORIGX1 1.000000 0.000000 0.000000 0.00000 1RES 73 +ORIGX2 0.000000 1.000000 0.000000 0.00000 1RES 74 +ORIGX3 0.000000 0.000000 1.000000 0.00000 1RES 75 +SCALE1 1.000000 0.000000 0.000000 0.00000 1RES 76 +SCALE2 0.000000 1.000000 0.000000 0.00000 1RES 77 +SCALE3 0.000000 0.000000 1.000000 0.00000 1RES 78 +ATOM 1 N GLY 1 -28.805 57.622 39.415 0.00 0.00 1RES 79 +ATOM 2 CA GLY 1 -29.353 56.930 38.214 0.00 0.00 1RES 80 +ATOM 3 C GLY 1 -28.354 57.041 37.061 0.00 0.00 1RES 81 +ATOM 4 O GLY 1 -27.333 57.693 37.174 0.00 0.00 1RES 82 +ATOM 5 1H GLY 1 -27.776 57.479 39.458 1.00 0.00 1RES 83 +ATOM 6 2H GLY 1 -29.013 58.640 39.352 1.00 0.00 1RES 84 +ATOM 7 3H GLY 1 -29.244 57.230 40.272 1.00 0.00 1RES 85 +ATOM 8 1HA GLY 1 -29.521 55.889 38.444 1.00 0.00 1RES 86 +ATOM 9 2HA GLY 1 -30.287 57.392 37.928 1.00 0.00 1RES 87 +ATOM 10 N ARG 2 -28.643 56.407 35.952 0.00 0.00 1RES 88 +ATOM 11 CA ARG 2 -27.715 56.468 34.785 0.00 0.00 1RES 89 +ATOM 12 C ARG 2 -28.262 57.452 33.749 0.00 0.00 1RES 90 +ATOM 13 O ARG 2 -27.748 58.542 33.586 0.00 0.00 1RES 91 +ATOM 14 CB ARG 2 -27.594 55.078 34.156 0.00 0.00 1RES 92 +ATOM 15 CG ARG 2 -26.367 54.363 34.726 0.00 0.00 1RES 93 +ATOM 16 CD ARG 2 -25.742 53.479 33.645 0.00 0.00 1RES 94 +ATOM 17 NE ARG 2 -25.148 52.261 34.278 0.00 0.00 1RES 95 +ATOM 18 CZ ARG 2 -24.803 51.211 33.559 0.00 0.00 1RES 96 +ATOM 19 NH1 ARG 2 -24.966 51.186 32.256 0.00 0.00 1RES 97 +ATOM 20 NH2 ARG 2 -24.288 50.171 34.157 0.00 0.00 1RES 98 +ATOM 21 H ARG 2 -29.472 55.888 35.889 1.00 0.00 1RES 99 +ATOM 22 HA ARG 2 -26.742 56.800 35.117 1.00 0.00 1RES 100 +ATOM 23 1HB ARG 2 -28.482 54.504 34.379 1.00 0.00 1RES 101 +ATOM 24 2HB ARG 2 -27.487 55.174 33.086 1.00 0.00 1RES 102 +ATOM 25 1HG ARG 2 -25.644 55.096 35.055 1.00 0.00 1RES 103 +ATOM 26 2HG ARG 2 -26.664 53.749 35.562 1.00 0.00 1RES 104 +ATOM 27 1HD ARG 2 -26.502 53.183 32.937 1.00 0.00 1RES 105 +ATOM 28 2HD ARG 2 -24.968 54.031 33.131 1.00 0.00 1RES 106 +ATOM 29 HE ARG 2 -25.013 52.243 35.249 1.00 0.00 1RES 107 +ATOM 30 1HH1 ARG 2 -25.358 51.971 31.779 1.00 0.00 1RES 108 +ATOM 31 2HH1 ARG 2 -24.694 50.375 31.737 1.00 0.00 1RES 109 +ATOM 32 1HH2 ARG 2 -24.160 50.177 35.148 1.00 0.00 1RES 110 +ATOM 33 2HH2 ARG 2 -24.023 49.368 33.623 1.00 0.00 1RES 111 +ATOM 34 N LYS 3 -29.300 57.072 33.047 0.00 0.00 1RES 112 +ATOM 35 CA LYS 3 -29.886 57.977 32.016 0.00 0.00 1RES 113 +ATOM 36 C LYS 3 -31.283 58.423 32.461 0.00 0.00 1RES 114 +ATOM 37 O LYS 3 -32.209 58.470 31.673 0.00 0.00 1RES 115 +ATOM 38 CB LYS 3 -29.984 57.226 30.685 0.00 0.00 1RES 116 +ATOM 39 CG LYS 3 -29.658 58.178 29.531 0.00 0.00 1RES 117 +ATOM 40 CD LYS 3 -28.182 58.037 29.153 0.00 0.00 1RES 118 +ATOM 41 CE LYS 3 -27.986 56.768 28.322 0.00 0.00 1RES 119 +ATOM 42 NZ LYS 3 -28.836 56.838 27.100 0.00 0.00 1RES 120 +ATOM 43 H LYS 3 -29.692 56.187 33.197 1.00 0.00 1RES 121 +ATOM 44 HA LYS 3 -29.253 58.844 31.897 1.00 0.00 1RES 122 +ATOM 45 1HB LYS 3 -29.281 56.405 30.685 1.00 0.00 1RES 123 +ATOM 46 2HB LYS 3 -30.985 56.842 30.560 1.00 0.00 1RES 124 +ATOM 47 1HG LYS 3 -30.274 57.933 28.678 1.00 0.00 1RES 125 +ATOM 48 2HG LYS 3 -29.853 59.195 29.837 1.00 0.00 1RES 126 +ATOM 49 1HD LYS 3 -27.874 58.898 28.577 1.00 0.00 1RES 127 +ATOM 50 2HD LYS 3 -27.585 57.973 30.051 1.00 0.00 1RES 128 +ATOM 51 1HE LYS 3 -26.949 56.683 28.035 1.00 0.00 1RES 129 +ATOM 52 2HE LYS 3 -28.269 55.907 28.909 1.00 0.00 1RES 130 +ATOM 53 1HZ LYS 3 -28.862 57.816 26.751 1.00 0.00 1RES 131 +ATOM 54 2HZ LYS 3 -28.438 56.220 26.365 1.00 0.00 1RES 132 +ATOM 55 3HZ LYS 3 -29.801 56.526 27.332 1.00 0.00 1RES 133 +ATOM 56 N ARG 4 -31.438 58.750 33.719 0.00 0.00 1RES 134 +ATOM 57 CA ARG 4 -32.771 59.192 34.223 0.00 0.00 1RES 135 +ATOM 58 C ARG 4 -32.834 60.724 34.235 0.00 0.00 1RES 136 +ATOM 59 O ARG 4 -33.406 61.333 33.351 0.00 0.00 1RES 137 +ATOM 60 CB ARG 4 -32.985 58.652 35.641 0.00 0.00 1RES 138 +ATOM 61 CG ARG 4 -33.557 57.236 35.569 0.00 0.00 1RES 139 +ATOM 62 CD ARG 4 -33.055 56.421 36.762 0.00 0.00 1RES 140 +ATOM 63 NE ARG 4 -33.377 57.145 38.031 0.00 0.00 1RES 141 +ATOM 64 CZ ARG 4 -33.310 56.544 39.203 0.00 0.00 1RES 142 +ATOM 65 NH1 ARG 4 -32.954 55.284 39.310 0.00 0.00 1RES 143 +ATOM 66 NH2 ARG 4 -33.603 57.216 40.282 0.00 0.00 1RES 144 +ATOM 67 H ARG 4 -30.675 58.703 34.333 1.00 0.00 1RES 145 +ATOM 68 HA ARG 4 -33.544 58.808 33.574 1.00 0.00 1RES 146 +ATOM 69 1HB ARG 4 -32.040 58.633 36.165 1.00 0.00 1RES 147 +ATOM 70 2HB ARG 4 -33.676 59.291 36.169 1.00 0.00 1RES 148 +ATOM 71 1HG ARG 4 -34.637 57.282 35.591 1.00 0.00 1RES 149 +ATOM 72 2HG ARG 4 -33.236 56.764 34.652 1.00 0.00 1RES 150 +ATOM 73 1HD ARG 4 -33.538 55.455 36.767 1.00 0.00 1RES 151 +ATOM 74 2HD ARG 4 -31.986 56.289 36.684 1.00 0.00 1RES 152 +ATOM 75 HE ARG 4 -33.645 58.087 37.990 1.00 0.00 1RES 153 +ATOM 76 1HH1 ARG 4 -32.724 54.751 38.497 1.00 0.00 1RES 154 +ATOM 77 2HH1 ARG 4 -32.912 54.855 40.212 1.00 0.00 1RES 155 +ATOM 78 1HH2 ARG 4 -33.875 58.176 40.214 1.00 0.00 1RES 156 +ATOM 79 2HH2 ARG 4 -33.556 56.772 41.176 1.00 0.00 1RES 157 +ATOM 80 N LYS 5 -32.255 61.349 35.231 0.00 0.00 1RES 158 +ATOM 81 CA LYS 5 -32.282 62.837 35.307 0.00 0.00 1RES 159 +ATOM 82 C LYS 5 -30.857 63.382 35.168 0.00 0.00 1RES 160 +ATOM 83 O LYS 5 -30.217 63.727 36.144 0.00 0.00 1RES 161 +ATOM 84 CB LYS 5 -32.864 63.258 36.658 0.00 0.00 1RES 162 +ATOM 85 CG LYS 5 -33.019 64.779 36.700 0.00 0.00 1RES 163 +ATOM 86 CD LYS 5 -34.299 65.182 35.965 0.00 0.00 1RES 164 +ATOM 87 CE LYS 5 -34.102 66.551 35.311 0.00 0.00 1RES 165 +ATOM 88 NZ LYS 5 -34.959 66.648 34.095 0.00 0.00 1RES 166 +ATOM 89 H LYS 5 -31.805 60.836 35.934 1.00 0.00 1RES 167 +ATOM 90 HA LYS 5 -32.898 63.229 34.511 1.00 0.00 1RES 168 +ATOM 91 1HB LYS 5 -33.829 62.791 36.792 1.00 0.00 1RES 169 +ATOM 92 2HB LYS 5 -32.199 62.942 37.447 1.00 0.00 1RES 170 +ATOM 93 1HG LYS 5 -33.076 65.106 37.729 1.00 0.00 1RES 171 +ATOM 94 2HG LYS 5 -32.170 65.242 36.221 1.00 0.00 1RES 172 +ATOM 95 1HD LYS 5 -34.523 64.448 35.204 1.00 0.00 1RES 173 +ATOM 96 2HD LYS 5 -35.117 65.235 36.667 1.00 0.00 1RES 174 +ATOM 97 1HE LYS 5 -34.379 67.327 36.009 1.00 0.00 1RES 175 +ATOM 98 2HE LYS 5 -33.066 66.671 35.032 1.00 0.00 1RES 176 +ATOM 99 1HZ LYS 5 -35.910 66.286 34.311 1.00 0.00 1RES 177 +ATOM 100 2HZ LYS 5 -35.025 67.642 33.796 1.00 0.00 1RES 178 +ATOM 101 3HZ LYS 5 -34.539 66.086 33.329 1.00 0.00 1RES 179 +ATOM 102 N ILE 6 -30.360 63.460 33.960 0.00 0.00 1RES 180 +ATOM 103 CA ILE 6 -28.977 63.980 33.746 0.00 0.00 1RES 181 +ATOM 104 C ILE 6 -28.865 64.572 32.338 0.00 0.00 1RES 182 +ATOM 105 O ILE 6 -29.497 64.107 31.409 0.00 0.00 1RES 183 +ATOM 106 CB ILE 6 -27.969 62.838 33.903 0.00 0.00 1RES 184 +ATOM 107 CG1 ILE 6 -28.334 61.693 32.951 0.00 0.00 1RES 185 +ATOM 108 CG2 ILE 6 -27.997 62.328 35.345 0.00 0.00 1RES 186 +ATOM 109 CD1 ILE 6 -27.547 61.842 31.647 0.00 0.00 1RES 187 +ATOM 110 H ILE 6 -30.898 63.175 33.192 1.00 0.00 1RES 188 +ATOM 111 HA ILE 6 -28.766 64.748 34.475 1.00 0.00 1RES 189 +ATOM 112 HB ILE 6 -26.978 63.200 33.670 1.00 0.00 1RES 190 +ATOM 113 1HG1 ILE 6 -28.087 60.749 33.414 1.00 0.00 1RES 191 +ATOM 114 2HG1 ILE 6 -29.391 61.724 32.736 1.00 0.00 1RES 192 +ATOM 115 1HG2 ILE 6 -28.046 63.167 36.023 1.00 0.00 1RES 193 +ATOM 116 2HG2 ILE 6 -28.863 61.698 35.487 1.00 0.00 1RES 194 +ATOM 117 3HG2 ILE 6 -27.101 61.757 35.542 1.00 0.00 1RES 195 +ATOM 118 1HD1 ILE 6 -26.641 62.400 31.834 1.00 0.00 1RES 196 +ATOM 119 2HD1 ILE 6 -27.295 60.864 31.266 1.00 0.00 1RES 197 +ATOM 120 3HD1 ILE 6 -28.150 62.367 30.921 1.00 0.00 1RES 198 +ATOM 121 N ASP 7 -28.062 65.593 32.179 0.00 0.00 1RES 199 +ATOM 122 CA ASP 7 -27.899 66.223 30.835 0.00 0.00 1RES 200 +ATOM 123 C ASP 7 -26.643 65.666 30.163 0.00 0.00 1RES 201 +ATOM 124 O ASP 7 -25.741 65.183 30.820 0.00 0.00 1RES 202 +ATOM 125 CB ASP 7 -27.763 67.738 30.995 0.00 0.00 1RES 203 +ATOM 126 CG ASP 7 -28.266 68.432 29.728 0.00 0.00 1RES 204 +ATOM 127 OD1 ASP 7 -27.553 68.407 28.739 0.00 0.00 1RES 205 +ATOM 128 OD2 ASP 7 -29.357 68.977 29.769 0.00 0.00 1RES 206 +ATOM 129 H ASP 7 -27.565 65.946 32.945 1.00 0.00 1RES 207 +ATOM 130 HA ASP 7 -28.762 66.000 30.226 1.00 0.00 1RES 208 +ATOM 131 1HB ASP 7 -28.348 68.065 31.843 1.00 0.00 1RES 209 +ATOM 132 2HB ASP 7 -26.726 67.992 31.154 1.00 0.00 1RES 210 +ATOM 133 N ARG 8 -26.577 65.736 28.855 0.00 0.00 1RES 211 +ATOM 134 CA ARG 8 -25.383 65.220 28.124 0.00 0.00 1RES 212 +ATOM 135 C ARG 8 -25.591 65.387 26.616 0.00 0.00 1RES 213 +ATOM 136 O ARG 8 -24.662 65.665 25.884 0.00 0.00 1RES 214 +ATOM 137 CB ARG 8 -25.169 63.736 28.444 0.00 0.00 1RES 215 +ATOM 138 CG ARG 8 -26.472 62.964 28.214 0.00 0.00 1RES 216 +ATOM 139 CD ARG 8 -26.236 61.467 28.439 0.00 0.00 1RES 217 +ATOM 140 NE ARG 8 -26.886 60.676 27.338 0.00 0.00 1RES 218 +ATOM 141 CZ ARG 8 -28.155 60.826 27.017 0.00 0.00 1RES 219 +ATOM 142 NH1 ARG 8 -28.974 61.524 27.767 0.00 0.00 1RES 220 +ATOM 143 NH2 ARG 8 -28.622 60.215 25.963 0.00 0.00 1RES 221 +ATOM 144 H ARG 8 -27.312 66.136 28.355 1.00 0.00 1RES 222 +ATOM 145 HA ARG 8 -24.518 65.782 28.428 1.00 0.00 1RES 223 +ATOM 146 1HB ARG 8 -24.397 63.338 27.801 1.00 0.00 1RES 224 +ATOM 147 2HB ARG 8 -24.867 63.628 29.475 1.00 0.00 1RES 225 +ATOM 148 1HG ARG 8 -27.225 63.318 28.903 1.00 0.00 1RES 226 +ATOM 149 2HG ARG 8 -26.810 63.123 27.201 1.00 0.00 1RES 227 +ATOM 150 1HD ARG 8 -25.181 61.262 28.412 1.00 0.00 1RES 228 +ATOM 151 2HD ARG 8 -26.626 61.185 29.414 1.00 0.00 1RES 229 +ATOM 152 HE ARG 8 -26.333 60.065 26.806 1.00 0.00 1RES 230 +ATOM 153 1HH1 ARG 8 -28.651 61.953 28.607 1.00 0.00 1RES 231 +ATOM 154 2HH1 ARG 8 -29.931 61.625 27.494 1.00 0.00 1RES 232 +ATOM 155 1HH2 ARG 8 -28.018 59.641 25.409 1.00 0.00 1RES 233 +ATOM 156 2HH2 ARG 8 -29.583 60.321 25.708 1.00 0.00 1RES 234 +ATOM 157 N ASP 9 -26.801 65.214 26.150 0.00 0.98 1RES 235 +ATOM 158 CA ASP 9 -27.077 65.356 24.689 0.00 0.99 1RES 236 +ATOM 159 C ASP 9 -26.976 66.829 24.273 0.00 0.81 1RES 237 +ATOM 160 O ASP 9 -26.805 67.136 23.109 0.00 0.82 1RES 238 +ATOM 161 CB ASP 9 -28.486 64.841 24.388 0.00 1.17 1RES 239 +ATOM 162 CG ASP 9 -28.426 63.346 24.070 0.00 1.85 1RES 240 +ATOM 163 OD1 ASP 9 -27.865 62.613 24.868 0.00 2.62 1RES 241 +ATOM 164 OD2 ASP 9 -28.943 62.959 23.035 0.00 2.25 1RES 242 +ATOM 165 H ASP 9 -27.530 64.988 26.762 1.00 1.03 1RES 243 +ATOM 166 HA ASP 9 -26.358 64.776 24.131 1.00 1.08 1RES 244 +ATOM 167 1HB ASP 9 -29.120 65.002 25.248 1.00 1.41 1RES 245 +ATOM 168 2HB ASP 9 -28.890 65.371 23.538 1.00 1.47 1RES 246 +ATOM 169 N ALA 10 -27.087 67.740 25.209 0.00 0.72 1RES 247 +ATOM 170 CA ALA 10 -27.005 69.189 24.862 0.00 0.70 1RES 248 +ATOM 171 C ALA 10 -25.577 69.541 24.431 0.00 0.54 1RES 249 +ATOM 172 O ALA 10 -25.325 69.858 23.281 0.00 0.54 1RES 250 +ATOM 173 CB ALA 10 -27.392 70.022 26.087 0.00 0.83 1RES 251 +ATOM 174 H ALA 10 -27.232 67.473 26.139 1.00 0.76 1RES 252 +ATOM 175 HA ALA 10 -27.687 69.403 24.053 1.00 0.83 1RES 253 +ATOM 176 1HB ALA 10 -27.977 69.416 26.763 1.00 1.29 1RES 254 +ATOM 177 2HB ALA 10 -26.499 70.363 26.591 1.00 1.44 1RES 255 +ATOM 178 3HB ALA 10 -27.975 70.874 25.773 1.00 1.22 1RES 256 +ATOM 179 N VAL 11 -24.641 69.493 25.347 0.00 0.52 1RES 257 +ATOM 180 CA VAL 11 -23.225 69.831 25.002 0.00 0.53 1RES 258 +ATOM 181 C VAL 11 -22.717 68.859 23.936 0.00 0.49 1RES 259 +ATOM 182 O VAL 11 -22.036 69.246 23.003 0.00 0.51 1RES 260 +ATOM 183 CB VAL 11 -22.349 69.722 26.254 0.00 0.67 1RES 261 +ATOM 184 CG1 VAL 11 -20.920 70.168 25.923 0.00 0.80 1RES 262 +ATOM 185 CG2 VAL 11 -22.917 70.619 27.358 0.00 0.77 1RES 263 +ATOM 186 H VAL 11 -24.871 69.236 26.265 1.00 0.61 1RES 264 +ATOM 187 HA VAL 11 -23.181 70.840 24.618 1.00 0.59 1RES 265 +ATOM 188 HB VAL 11 -22.334 68.696 26.593 1.00 0.69 1RES 266 +ATOM 189 1HG1 VAL 11 -20.939 70.839 25.077 1.00 1.16 1RES 267 +ATOM 190 2HG1 VAL 11 -20.494 70.675 26.776 1.00 1.41 1RES 268 +ATOM 191 3HG1 VAL 11 -20.319 69.302 25.682 1.00 1.36 1RES 269 +ATOM 192 1HG2 VAL 11 -23.978 70.750 27.207 1.00 1.18 1RES 270 +ATOM 193 2HG2 VAL 11 -22.745 70.159 28.319 1.00 1.23 1RES 271 +ATOM 194 3HG2 VAL 11 -22.428 71.581 27.327 1.00 1.29 1RES 272 +ATOM 195 N LEU 12 -23.047 67.603 24.071 0.00 0.58 1RES 273 +ATOM 196 CA LEU 12 -22.593 66.593 23.073 0.00 0.70 1RES 274 +ATOM 197 C LEU 12 -23.186 66.926 21.702 0.00 0.57 1RES 275 +ATOM 198 O LEU 12 -22.618 66.602 20.683 0.00 0.65 1RES 276 +ATOM 199 CB LEU 12 -23.056 65.201 23.507 0.00 0.96 1RES 277 +ATOM 200 CG LEU 12 -22.208 64.139 22.805 0.00 1.41 1RES 278 +ATOM 201 CD1 LEU 12 -21.040 63.739 23.708 0.00 2.00 1RES 279 +ATOM 202 CD2 LEU 12 -23.071 62.908 22.516 0.00 1.95 1RES 280 +ATOM 203 H LEU 12 -23.598 67.323 24.831 1.00 0.65 1RES 281 +ATOM 204 HA LEU 12 -21.515 66.610 23.011 1.00 0.80 1RES 282 +ATOM 205 1HB LEU 12 -22.943 65.103 24.577 1.00 1.19 1RES 283 +ATOM 206 2HB LEU 12 -24.094 65.067 23.240 1.00 1.18 1RES 284 +ATOM 207 HG LEU 12 -21.825 64.539 21.878 1.00 1.80 1RES 285 +ATOM 208 1HD1 LEU 12 -20.764 64.577 24.331 1.00 2.34 1RES 286 +ATOM 209 2HD1 LEU 12 -21.335 62.908 24.331 1.00 2.68 1RES 287 +ATOM 210 3HD1 LEU 12 -20.197 63.450 23.098 1.00 2.19 1RES 288 +ATOM 211 1HD2 LEU 12 -23.662 62.669 23.387 1.00 2.45 1RES 289 +ATOM 212 2HD2 LEU 12 -23.726 63.115 21.682 1.00 2.38 1RES 290 +ATOM 213 3HD2 LEU 12 -22.433 62.071 22.273 1.00 2.28 1RES 291 +ATOM 214 N ASN 13 -24.323 67.573 21.669 0.00 0.53 1RES 292 +ATOM 215 CA ASN 13 -24.948 67.923 20.359 0.00 0.61 1RES 293 +ATOM 216 C ASN 13 -24.153 69.048 19.689 0.00 0.53 1RES 294 +ATOM 217 O ASN 13 -24.128 69.161 18.480 0.00 0.67 1RES 295 +ATOM 218 CB ASN 13 -26.388 68.381 20.588 0.00 0.76 1RES 296 +ATOM 219 CG ASN 13 -27.346 67.202 20.390 0.00 1.31 1RES 297 +ATOM 220 OD1 ASN 13 -28.431 67.368 19.868 0.00 2.20 1RES 298 +ATOM 221 ND2 ASN 13 -26.992 66.009 20.786 0.00 1.62 1RES 299 +ATOM 222 H ASN 13 -24.766 67.827 22.504 1.00 0.57 1RES 300 +ATOM 223 HA ASN 13 -24.950 67.058 19.719 1.00 0.74 1RES 301 +ATOM 224 1HB ASN 13 -26.488 68.762 21.592 1.00 1.15 1RES 302 +ATOM 225 2HB ASN 13 -26.631 69.158 19.882 1.00 1.01 1RES 303 +ATOM 226 1HD2 ASN 13 -27.600 65.251 20.663 1.00 2.15 1RES 304 +ATOM 227 2HD2 ASN 13 -26.117 65.873 21.208 1.00 1.83 1RES 305 +ATOM 228 N MET 14 -23.515 69.886 20.466 0.00 0.48 1RES 306 +ATOM 229 CA MET 14 -22.737 71.009 19.889 0.00 0.62 1RES 307 +ATOM 230 C MET 14 -21.486 70.492 19.160 0.00 0.59 1RES 308 +ATOM 231 O MET 14 -21.228 70.843 18.027 0.00 0.98 1RES 309 +ATOM 232 CB MET 14 -22.302 71.929 21.020 0.00 0.86 1RES 310 +ATOM 233 CG MET 14 -23.534 72.431 21.771 0.00 1.23 1RES 311 +ATOM 234 SD MET 14 -24.509 73.505 20.687 0.00 2.37 1RES 312 +ATOM 235 CE MET 14 -26.096 72.661 20.896 0.00 2.86 1RES 313 +ATOM 236 H MET 14 -23.558 69.786 21.434 1.00 0.49 1RES 314 +ATOM 237 HA MET 14 -23.365 71.564 19.214 1.00 0.75 1RES 315 +ATOM 238 1HB MET 14 -21.664 71.383 21.699 1.00 1.15 1RES 316 +ATOM 239 2HB MET 14 -21.764 72.768 20.610 1.00 1.34 1RES 317 +ATOM 240 1HG MET 14 -24.136 71.589 22.081 1.00 1.71 1RES 318 +ATOM 241 2HG MET 14 -23.218 72.986 22.640 1.00 1.58 1RES 319 +ATOM 242 1HE MET 14 -26.105 72.144 21.846 1.00 3.26 1RES 320 +ATOM 243 2HE MET 14 -26.896 73.383 20.875 1.00 3.43 1RES 321 +ATOM 244 3HE MET 14 -26.233 71.951 20.092 1.00 2.83 1RES 322 +ATOM 245 N TRP 15 -20.693 69.691 19.825 0.00 0.44 1RES 323 +ATOM 246 CA TRP 15 -19.424 69.170 19.212 0.00 0.44 1RES 324 +ATOM 247 C TRP 15 -19.693 68.130 18.128 0.00 0.43 1RES 325 +ATOM 248 O TRP 15 -19.001 68.071 17.129 0.00 0.57 1RES 326 +ATOM 249 CB TRP 15 -18.596 68.489 20.298 0.00 0.53 1RES 327 +ATOM 250 CG TRP 15 -18.162 69.489 21.284 0.00 0.44 1RES 328 +ATOM 251 CD1 TRP 15 -18.716 69.655 22.492 0.00 0.49 1RES 329 +ATOM 252 CD2 TRP 15 -17.095 70.457 21.173 0.00 0.38 1RES 330 +ATOM 253 NE1 TRP 15 -18.063 70.693 23.133 0.00 0.50 1RES 331 +ATOM 254 CE2 TRP 15 -17.057 71.227 22.345 0.00 0.45 1RES 332 +ATOM 255 CE3 TRP 15 -16.174 70.749 20.168 0.00 0.41 1RES 333 +ATOM 256 CZ2 TRP 15 -16.127 72.260 22.500 0.00 0.54 1RES 334 +ATOM 257 CZ3 TRP 15 -15.245 71.773 20.331 0.00 0.49 1RES 335 +ATOM 258 CH2 TRP 15 -15.226 72.528 21.493 0.00 0.54 1RES 336 +ATOM 259 H TRP 15 -20.918 69.449 20.749 1.00 0.66 1RES 337 +ATOM 260 HA TRP 15 -18.858 69.989 18.796 1.00 0.51 1RES 338 +ATOM 261 1HB TRP 15 -19.199 67.751 20.793 1.00 0.68 1RES 339 +ATOM 262 2HB TRP 15 -17.734 68.023 19.856 1.00 0.62 1RES 340 +ATOM 263 HD1 TRP 15 -19.538 69.067 22.886 1.00 0.57 1RES 341 +ATOM 264 HE1 TRP 15 -18.267 71.015 24.026 1.00 0.59 1RES 342 +ATOM 265 HE3 TRP 15 -16.164 70.167 19.277 1.00 0.47 1RES 343 +ATOM 266 HZ2 TRP 15 -16.113 72.853 23.399 1.00 0.65 1RES 344 +ATOM 267 HZ3 TRP 15 -14.560 71.993 19.548 1.00 0.57 1RES 345 +ATOM 268 HH2 TRP 15 -14.501 73.302 21.620 1.00 0.66 1RES 346 +ATOM 269 N GLN 16 -20.648 67.280 18.348 0.00 0.43 1RES 347 +ATOM 270 CA GLN 16 -20.937 66.196 17.372 0.00 0.53 1RES 348 +ATOM 271 C GLN 16 -21.518 66.755 16.066 0.00 0.54 1RES 349 +ATOM 272 O GLN 16 -21.627 66.043 15.085 0.00 0.65 1RES 350 +ATOM 273 CB GLN 16 -21.913 65.222 18.026 0.00 0.65 1RES 351 +ATOM 274 CG GLN 16 -21.287 64.689 19.323 0.00 0.67 1RES 352 +ATOM 275 CD GLN 16 -20.212 63.654 18.984 0.00 1.07 1RES 353 +ATOM 276 OE1 GLN 16 -20.326 62.941 18.007 0.00 1.64 1RES 354 +ATOM 277 NE2 GLN 16 -19.166 63.541 19.756 0.00 1.72 1RES 355 +ATOM 278 H GLN 16 -21.160 67.332 19.178 1.00 0.49 1RES 356 +ATOM 279 HA GLN 16 -20.019 65.672 17.151 1.00 0.59 1RES 357 +ATOM 280 1HB GLN 16 -22.835 65.737 18.254 1.00 0.65 1RES 358 +ATOM 281 2HB GLN 16 -22.110 64.399 17.356 1.00 0.80 1RES 359 +ATOM 282 1HG GLN 16 -20.837 65.512 19.878 1.00 0.67 1RES 360 +ATOM 283 2HG GLN 16 -22.052 64.227 19.927 1.00 0.85 1RES 361 +ATOM 284 1HE2 GLN 16 -18.472 62.881 19.548 1.00 2.00 1RES 362 +ATOM 285 2HE2 GLN 16 -19.074 64.116 20.544 1.00 2.27 1RES 363 +ATOM 286 N GLN 17 -21.886 68.014 16.034 0.00 0.54 1RES 364 +ATOM 287 CA GLN 17 -22.451 68.597 14.780 0.00 0.60 1RES 365 +ATOM 288 C GLN 17 -21.380 69.398 14.013 0.00 0.64 1RES 366 +ATOM 289 O GLN 17 -21.663 69.971 12.977 0.00 0.96 1RES 367 +ATOM 290 CB GLN 17 -23.613 69.515 15.146 0.00 0.62 1RES 368 +ATOM 291 CG GLN 17 -24.692 68.697 15.853 0.00 0.64 1RES 369 +ATOM 292 CD GLN 17 -25.501 67.911 14.819 0.00 1.45 1RES 370 +ATOM 293 OE1 GLN 17 -25.012 67.607 13.750 0.00 2.36 1RES 371 +ATOM 294 NE2 GLN 17 -26.730 67.568 15.095 0.00 1.78 1RES 372 +ATOM 295 H GLN 17 -21.796 68.575 16.831 1.00 0.58 1RES 373 +ATOM 296 HA GLN 17 -22.815 67.799 14.151 1.00 0.67 1RES 374 +ATOM 297 1HB GLN 17 -23.259 70.290 15.808 1.00 0.61 1RES 375 +ATOM 298 2HB GLN 17 -24.023 69.958 14.252 1.00 0.68 1RES 376 +ATOM 299 1HG GLN 17 -24.221 68.010 16.543 1.00 0.91 1RES 377 +ATOM 300 2HG GLN 17 -25.349 69.360 16.395 1.00 1.12 1RES 378 +ATOM 301 1HE2 GLN 17 -27.257 67.065 14.440 1.00 2.43 1RES 379 +ATOM 302 2HE2 GLN 17 -27.126 67.815 15.958 1.00 1.81 1RES 380 +ATOM 303 N GLY 18 -20.159 69.443 14.500 0.00 0.55 1RES 381 +ATOM 304 CA GLY 18 -19.087 70.204 13.784 0.00 0.58 1RES 382 +ATOM 305 C GLY 18 -19.132 71.676 14.202 0.00 0.54 1RES 383 +ATOM 306 O GLY 18 -19.428 72.547 13.406 0.00 0.81 1RES 384 +ATOM 307 H GLY 18 -19.944 68.976 15.330 1.00 0.70 1RES 385 +ATOM 308 1HA GLY 18 -18.122 69.787 14.035 1.00 0.63 1RES 386 +ATOM 309 2HA GLY 18 -19.244 70.131 12.719 1.00 0.66 1RES 387 +ATOM 310 N LEU 19 -18.853 71.954 15.449 0.00 0.63 1RES 388 +ATOM 311 CA LEU 19 -18.887 73.364 15.941 0.00 0.60 1RES 389 +ATOM 312 C LEU 19 -17.533 73.747 16.531 0.00 0.56 1RES 390 +ATOM 313 O LEU 19 -16.560 73.030 16.394 0.00 0.70 1RES 391 +ATOM 314 CB LEU 19 -19.952 73.486 17.019 0.00 0.72 1RES 392 +ATOM 315 CG LEU 19 -21.345 73.616 16.412 0.00 0.73 1RES 393 +ATOM 316 CD1 LEU 19 -21.681 72.387 15.570 0.00 1.18 1RES 394 +ATOM 317 CD2 LEU 19 -22.339 73.737 17.561 0.00 1.33 1RES 395 +ATOM 318 H LEU 19 -18.628 71.230 16.070 1.00 0.92 1RES 396 +ATOM 319 HA LEU 19 -19.116 74.033 15.137 1.00 0.63 1RES 397 +ATOM 320 1HB LEU 19 -19.919 72.616 17.654 1.00 0.87 1RES 398 +ATOM 321 2HB LEU 19 -19.756 74.361 17.605 1.00 1.03 1RES 399 +ATOM 322 HG LEU 19 -21.393 74.502 15.797 1.00 1.44 1RES 400 +ATOM 323 1HD1 LEU 19 -21.111 71.542 15.924 1.00 1.79 1RES 401 +ATOM 324 2HD1 LEU 19 -22.735 72.174 15.653 1.00 1.76 1RES 402 +ATOM 325 3HD1 LEU 19 -21.433 72.582 14.538 1.00 1.70 1RES 403 +ATOM 326 1HD2 LEU 19 -21.886 74.314 18.356 1.00 1.92 1RES 404 +ATOM 327 2HD2 LEU 19 -23.234 74.232 17.217 1.00 1.86 1RES 405 +ATOM 328 3HD2 LEU 19 -22.586 72.752 17.928 1.00 1.80 1RES 406 +ATOM 329 N GLY 20 -17.466 74.883 17.181 0.00 0.49 1RES 407 +ATOM 330 CA GLY 20 -16.170 75.329 17.776 0.00 0.53 1RES 408 +ATOM 331 C GLY 20 -16.406 76.354 18.893 0.00 0.49 1RES 409 +ATOM 332 O GLY 20 -16.887 77.428 18.633 0.00 0.50 1RES 410 +ATOM 333 H GLY 20 -18.269 75.444 17.268 1.00 0.51 1RES 411 +ATOM 334 1HA GLY 20 -15.646 74.475 18.178 1.00 0.65 1RES 412 +ATOM 335 2HA GLY 20 -15.566 75.783 17.005 1.00 0.58 1RES 413 +ATOM 336 N ALA 21 -16.047 75.998 20.123 0.00 0.55 1RES 414 +ATOM 337 CA ALA 21 -16.173 76.890 21.350 0.00 0.59 1RES 415 +ATOM 338 C ALA 21 -17.131 78.076 21.178 0.00 0.49 1RES 416 +ATOM 339 O ALA 21 -18.200 78.081 21.735 0.00 0.48 1RES 417 +ATOM 340 CB ALA 21 -14.791 77.434 21.714 0.00 0.71 1RES 418 +ATOM 341 H ALA 21 -15.671 75.103 20.250 1.00 0.62 1RES 419 +ATOM 342 HA ALA 21 -16.523 76.287 22.174 1.00 0.71 1RES 420 +ATOM 343 1HB ALA 21 -14.340 77.884 20.842 1.00 1.27 1RES 421 +ATOM 344 2HB ALA 21 -14.892 78.178 22.492 1.00 1.13 1RES 422 +ATOM 345 3HB ALA 21 -14.167 76.627 22.067 1.00 1.26 1RES 423 +ATOM 346 N SER 22 -16.741 79.089 20.432 0.00 0.53 1RES 424 +ATOM 347 CA SER 22 -17.621 80.291 20.227 0.00 0.56 1RES 425 +ATOM 348 C SER 22 -19.053 79.858 19.868 0.00 0.44 1RES 426 +ATOM 349 O SER 22 -19.990 80.161 20.579 0.00 0.51 1RES 427 +ATOM 350 CB SER 22 -17.052 81.142 19.091 0.00 0.82 1RES 428 +ATOM 351 OG SER 22 -16.011 81.967 19.599 0.00 1.56 1RES 429 +ATOM 352 H SER 22 -15.857 79.062 20.008 1.00 0.60 1RES 430 +ATOM 353 HA SER 22 -17.642 80.876 21.134 1.00 0.64 1RES 431 +ATOM 354 1HB SER 22 -16.653 80.501 18.323 1.00 1.25 1RES 432 +ATOM 355 2HB SER 22 -17.839 81.755 18.672 1.00 1.13 1RES 433 +ATOM 356 HG SER 22 -16.379 82.836 19.774 1.00 1.93 1RES 434 +ATOM 357 N HIS 23 -19.220 79.147 18.780 0.00 0.51 1RES 435 +ATOM 358 CA HIS 23 -20.583 78.680 18.383 0.00 0.64 1RES 436 +ATOM 359 C HIS 23 -21.068 77.641 19.403 0.00 0.56 1RES 437 +ATOM 360 O HIS 23 -22.237 77.582 19.735 0.00 0.74 1RES 438 +ATOM 361 CB HIS 23 -20.517 78.048 16.985 0.00 0.88 1RES 439 +ATOM 362 CG HIS 23 -21.885 77.571 16.568 0.00 1.07 1RES 440 +ATOM 363 ND1 HIS 23 -22.507 78.018 15.413 0.00 1.31 1RES 441 +ATOM 364 CD2 HIS 23 -22.759 76.681 17.145 0.00 1.33 1RES 442 +ATOM 365 CE1 HIS 23 -23.701 77.403 15.332 0.00 1.64 1RES 443 +ATOM 366 NE2 HIS 23 -23.905 76.576 16.362 0.00 1.68 1RES 444 +ATOM 367 H HIS 23 -18.448 78.915 18.228 1.00 0.62 1RES 445 +ATOM 368 HA HIS 23 -21.263 79.519 18.371 1.00 0.78 1RES 446 +ATOM 369 1HB HIS 23 -20.164 78.783 16.277 1.00 1.12 1RES 447 +ATOM 370 2HB HIS 23 -19.835 77.211 17.002 1.00 1.03 1RES 448 +ATOM 371 HD1 HIS 23 -22.144 78.666 14.774 1.00 1.38 1RES 449 +ATOM 372 HD2 HIS 23 -22.582 76.146 18.070 1.00 1.41 1RES 450 +ATOM 373 HE1 HIS 23 -24.409 77.557 14.530 1.00 1.94 1RES 451 +ATOM 374 N ILE 24 -20.171 76.833 19.912 0.00 0.43 1RES 452 +ATOM 375 CA ILE 24 -20.567 75.796 20.930 0.00 0.52 1RES 453 +ATOM 376 C ILE 24 -20.978 76.483 22.242 0.00 0.75 1RES 454 +ATOM 377 O ILE 24 -21.527 75.865 23.131 0.00 1.20 1RES 455 +ATOM 378 CB ILE 24 -19.376 74.864 21.179 0.00 0.52 1RES 456 +ATOM 379 CG1 ILE 24 -18.892 74.327 19.846 0.00 0.91 1RES 457 +ATOM 380 CG2 ILE 24 -19.767 73.667 22.065 0.00 0.80 1RES 458 +ATOM 381 CD1 ILE 24 -17.617 73.564 20.080 0.00 1.39 1RES 459 +ATOM 382 H ILE 24 -19.230 76.918 19.636 1.00 0.41 1RES 460 +ATOM 383 HA ILE 24 -21.399 75.221 20.551 1.00 0.64 1RES 461 +ATOM 384 HB ILE 24 -18.579 75.417 21.652 1.00 0.84 1RES 462 +ATOM 385 1HG1 ILE 24 -19.639 73.664 19.442 1.00 1.06 1RES 463 +ATOM 386 2HG1 ILE 24 -18.710 75.137 19.161 1.00 1.43 1RES 464 +ATOM 387 1HG2 ILE 24 -20.840 73.597 22.119 1.00 1.33 1RES 465 +ATOM 388 2HG2 ILE 24 -19.356 72.742 21.639 1.00 1.24 1RES 466 +ATOM 389 3HG2 ILE 24 -19.361 73.808 23.053 1.00 1.29 1RES 467 +ATOM 390 1HD1 ILE 24 -17.072 74.040 20.878 1.00 1.85 1RES 468 +ATOM 391 2HD1 ILE 24 -17.867 72.564 20.364 1.00 1.88 1RES 469 +ATOM 392 3HD1 ILE 24 -17.027 73.549 19.188 1.00 1.84 1RES 470 +ATOM 393 N SER 25 -20.716 77.759 22.361 0.00 0.57 1RES 471 +ATOM 394 CA SER 25 -21.083 78.513 23.592 0.00 0.85 1RES 472 +ATOM 395 C SER 25 -22.356 79.332 23.327 0.00 0.96 1RES 473 +ATOM 396 O SER 25 -23.127 79.602 24.228 0.00 1.16 1RES 474 +ATOM 397 CB SER 25 -19.928 79.455 23.959 0.00 1.15 1RES 475 +ATOM 398 OG SER 25 -20.408 80.516 24.778 0.00 1.71 1RES 476 +ATOM 399 H SER 25 -20.274 78.223 21.635 1.00 0.46 1RES 477 +ATOM 400 HA SER 25 -21.258 77.822 24.403 1.00 0.91 1RES 478 +ATOM 401 1HB SER 25 -19.174 78.908 24.499 1.00 1.47 1RES 479 +ATOM 402 2HB SER 25 -19.494 79.856 23.052 1.00 1.73 1RES 480 +ATOM 403 HG SER 25 -20.202 81.346 24.340 1.00 2.02 1RES 481 +ATOM 404 N LYS 26 -22.576 79.729 22.096 0.00 1.07 1RES 482 +ATOM 405 CA LYS 26 -23.791 80.532 21.764 0.00 1.40 1RES 483 +ATOM 406 C LYS 26 -25.012 79.616 21.726 0.00 1.27 1RES 484 +ATOM 407 O LYS 26 -25.958 79.801 22.468 0.00 1.42 1RES 485 +ATOM 408 CB LYS 26 -23.611 81.198 20.400 0.00 1.74 1RES 486 +ATOM 409 CG LYS 26 -22.997 82.597 20.578 0.00 2.12 1RES 487 +ATOM 410 CD LYS 26 -21.657 82.682 19.833 0.00 2.31 1RES 488 +ATOM 411 CE LYS 26 -20.622 83.389 20.712 0.00 2.62 1RES 489 +ATOM 412 NZ LYS 26 -19.298 83.387 20.027 0.00 2.76 1RES 490 +ATOM 413 H LYS 26 -21.941 79.500 21.389 1.00 1.07 1RES 491 +ATOM 414 HA LYS 26 -23.936 81.292 22.514 1.00 1.58 1RES 492 +ATOM 415 1HB LYS 26 -22.963 80.589 19.788 1.00 1.95 1RES 493 +ATOM 416 2HB LYS 26 -24.572 81.291 19.923 1.00 2.05 1RES 494 +ATOM 417 1HG LYS 26 -23.675 83.336 20.177 1.00 2.50 1RES 495 +ATOM 418 2HG LYS 26 -22.837 82.793 21.629 1.00 2.47 1RES 496 +ATOM 419 1HD LYS 26 -21.309 81.686 19.598 1.00 2.74 1RES 497 +ATOM 420 2HD LYS 26 -21.790 83.241 18.919 1.00 2.57 1RES 498 +ATOM 421 1HE LYS 26 -20.934 84.407 20.889 1.00 2.91 1RES 499 +ATOM 422 2HE LYS 26 -20.539 82.869 21.656 1.00 3.14 1RES 500 +ATOM 423 1HZ LYS 26 -19.439 83.455 18.998 1.00 2.74 1RES 501 +ATOM 424 2HZ LYS 26 -18.737 84.198 20.354 1.00 3.19 1RES 502 +ATOM 425 3HZ LYS 26 -18.793 82.507 20.251 1.00 3.06 1RES 503 +ATOM 426 N THR 27 -24.994 78.622 20.871 0.00 1.09 1RES 504 +ATOM 427 CA THR 27 -26.149 77.678 20.786 0.00 1.16 1RES 505 +ATOM 428 C THR 27 -26.337 77.005 22.149 0.00 0.87 1RES 506 +ATOM 429 O THR 27 -27.431 76.938 22.676 0.00 0.93 1RES 507 +ATOM 430 CB THR 27 -25.862 76.622 19.716 0.00 1.38 1RES 508 +ATOM 431 OG1 THR 27 -25.586 77.267 18.481 0.00 1.95 1RES 509 +ATOM 432 CG2 THR 27 -27.077 75.709 19.556 0.00 1.87 1RES 510 +ATOM 433 H THR 27 -24.215 78.492 20.291 1.00 1.02 1RES 511 +ATOM 434 HA THR 27 -27.044 78.225 20.527 1.00 1.43 1RES 512 +ATOM 435 HB THR 27 -25.010 76.033 20.012 1.00 1.28 1RES 513 +ATOM 436 HG1 THR 27 -26.300 77.883 18.301 1.00 2.15 1RES 514 +ATOM 437 1HG2 THR 27 -27.437 75.413 20.530 1.00 2.26 1RES 515 +ATOM 438 2HG2 THR 27 -27.858 76.238 19.029 1.00 2.20 1RES 516 +ATOM 439 3HG2 THR 27 -26.796 74.830 18.994 1.00 2.33 1RES 517 +ATOM 440 N MET 28 -25.263 76.535 22.729 0.00 0.77 1RES 518 +ATOM 441 CA MET 28 -25.327 75.902 24.048 0.00 0.77 1RES 519 +ATOM 442 C MET 28 -24.819 76.938 25.063 0.00 0.98 1RES 520 +ATOM 443 O MET 28 -23.635 77.169 25.194 0.00 1.84 1RES 521 +ATOM 444 CB MET 28 -24.431 74.656 24.013 0.00 1.10 1RES 522 +ATOM 445 CG MET 28 -24.372 74.020 25.398 0.00 2.23 1RES 523 +ATOM 446 SD MET 28 -25.417 72.538 25.459 0.00 3.11 1RES 524 +ATOM 447 CE MET 28 -26.936 73.278 24.803 0.00 3.70 1RES 525 +ATOM 448 H MET 28 -24.399 76.617 22.302 1.00 0.87 1RES 526 +ATOM 449 HA MET 28 -26.344 75.627 24.278 1.00 0.97 1RES 527 +ATOM 450 1HB MET 28 -24.828 73.942 23.297 1.00 1.31 1RES 528 +ATOM 451 2HB MET 28 -23.438 74.938 23.709 1.00 1.41 1RES 529 +ATOM 452 1HG MET 28 -23.352 73.752 25.612 1.00 2.78 1RES 530 +ATOM 453 2HG MET 28 -24.714 74.733 26.127 1.00 2.70 1RES 531 +ATOM 454 1HE MET 28 -26.733 73.728 23.843 1.00 3.85 1RES 532 +ATOM 455 2HE MET 28 -27.689 72.512 24.687 1.00 4.13 1RES 533 +ATOM 456 3HE MET 28 -27.288 74.038 25.487 1.00 4.04 1RES 534 +ATOM 457 N ASN 29 -25.724 77.592 25.741 0.00 1.24 1RES 535 +ATOM 458 CA ASN 29 -25.347 78.662 26.723 0.00 1.66 1RES 536 +ATOM 459 C ASN 29 -24.253 78.199 27.698 0.00 1.19 1RES 537 +ATOM 460 O ASN 29 -24.538 77.670 28.752 0.00 1.60 1RES 538 +ATOM 461 CB ASN 29 -26.588 79.062 27.522 0.00 2.67 1RES 539 +ATOM 462 CG ASN 29 -26.309 80.357 28.287 0.00 3.49 1RES 540 +ATOM 463 OD1 ASN 29 -25.314 80.467 28.977 0.00 4.02 1RES 541 +ATOM 464 ND2 ASN 29 -27.151 81.349 28.195 0.00 4.12 1RES 542 +ATOM 465 H ASN 29 -26.670 77.402 25.578 1.00 1.79 1RES 543 +ATOM 466 HA ASN 29 -24.991 79.525 26.181 1.00 2.02 1RES 544 +ATOM 467 1HB ASN 29 -27.417 79.214 26.846 1.00 3.04 1RES 545 +ATOM 468 2HB ASN 29 -26.833 78.278 28.223 1.00 3.00 1RES 546 +ATOM 469 1HD2 ASN 29 -26.981 82.183 28.681 1.00 4.84 1RES 547 +ATOM 470 2HD2 ASN 29 -27.953 81.261 27.639 1.00 4.14 1RES 548 +ATOM 471 N ILE 30 -23.008 78.436 27.361 0.00 0.79 1RES 549 +ATOM 472 CA ILE 30 -21.873 78.053 28.269 0.00 0.85 1RES 550 +ATOM 473 C ILE 30 -20.587 78.720 27.767 0.00 0.62 1RES 551 +ATOM 474 O ILE 30 -20.360 78.820 26.579 0.00 1.11 1RES 552 +ATOM 475 CB ILE 30 -21.665 76.527 28.307 0.00 1.63 1RES 553 +ATOM 476 CG1 ILE 30 -21.962 75.905 26.939 0.00 2.05 1RES 554 +ATOM 477 CG2 ILE 30 -22.582 75.901 29.358 0.00 2.22 1RES 555 +ATOM 478 CD1 ILE 30 -21.239 74.566 26.826 0.00 2.71 1RES 556 +ATOM 479 H ILE 30 -22.816 78.890 26.513 1.00 1.02 1RES 557 +ATOM 480 HA ILE 30 -22.087 78.409 29.268 1.00 1.29 1RES 558 +ATOM 481 HB ILE 30 -20.637 76.322 28.574 1.00 1.93 1RES 559 +ATOM 482 1HG1 ILE 30 -23.027 75.751 26.838 1.00 2.51 1RES 560 +ATOM 483 2HG1 ILE 30 -21.617 76.566 26.159 1.00 2.29 1RES 561 +ATOM 484 1HG2 ILE 30 -22.817 76.635 30.114 1.00 2.74 1RES 562 +ATOM 485 2HG2 ILE 30 -23.495 75.567 28.886 1.00 2.62 1RES 563 +ATOM 486 3HG2 ILE 30 -22.084 75.059 29.815 1.00 2.37 1RES 564 +ATOM 487 1HD1 ILE 30 -20.364 74.576 27.461 1.00 3.35 1RES 565 +ATOM 488 2HD1 ILE 30 -21.901 73.771 27.138 1.00 3.05 1RES 566 +ATOM 489 3HD1 ILE 30 -20.940 74.405 25.803 1.00 2.88 1RES 567 +ATOM 490 N ALA 31 -19.741 79.172 28.664 0.00 0.82 1RES 568 +ATOM 491 CA ALA 31 -18.462 79.833 28.240 0.00 0.71 1RES 569 +ATOM 492 C ALA 31 -17.621 78.834 27.444 0.00 0.60 1RES 570 +ATOM 493 O ALA 31 -17.856 77.651 27.514 0.00 0.61 1RES 571 +ATOM 494 CB ALA 31 -17.684 80.283 29.478 0.00 0.86 1RES 572 +ATOM 495 H ALA 31 -19.946 79.072 29.616 1.00 1.39 1RES 573 +ATOM 496 HA ALA 31 -18.686 80.690 27.621 1.00 0.89 1RES 574 +ATOM 497 1HB ALA 31 -18.375 80.645 30.225 1.00 1.32 1RES 575 +ATOM 498 2HB ALA 31 -17.127 79.448 29.877 1.00 1.25 1RES 576 +ATOM 499 3HB ALA 31 -17.001 81.074 29.206 1.00 1.48 1RES 577 +ATOM 500 N ARG 32 -16.658 79.295 26.677 0.00 0.58 1RES 578 +ATOM 501 CA ARG 32 -15.827 78.359 25.869 0.00 0.55 1RES 579 +ATOM 502 C ARG 32 -15.002 77.439 26.779 0.00 0.44 1RES 580 +ATOM 503 O ARG 32 -14.890 76.251 26.526 0.00 0.44 1RES 581 +ATOM 504 CB ARG 32 -14.909 79.168 24.951 0.00 0.67 1RES 582 +ATOM 505 CG ARG 32 -14.002 80.086 25.775 0.00 0.73 1RES 583 +ATOM 506 CD ARG 32 -12.663 79.392 26.048 0.00 1.23 1RES 584 +ATOM 507 NE ARG 32 -11.549 80.228 25.501 0.00 1.54 1RES 585 +ATOM 508 CZ ARG 32 -10.296 80.021 25.856 0.00 2.09 1RES 586 +ATOM 509 NH1 ARG 32 -9.970 79.083 26.716 0.00 2.69 1RES 587 +ATOM 510 NH2 ARG 32 -9.358 80.769 25.343 0.00 2.64 1RES 588 +ATOM 511 H ARG 32 -16.490 80.256 26.620 1.00 0.66 1RES 589 +ATOM 512 HA ARG 32 -16.480 77.753 25.263 1.00 0.58 1RES 590 +ATOM 513 1HB ARG 32 -14.301 78.494 24.365 1.00 0.89 1RES 591 +ATOM 514 2HB ARG 32 -15.517 79.771 24.294 1.00 0.91 1RES 592 +ATOM 515 1HG ARG 32 -13.825 80.998 25.222 1.00 1.06 1RES 593 +ATOM 516 2HG ARG 32 -14.482 80.325 26.710 1.00 1.10 1RES 594 +ATOM 517 1HD ARG 32 -12.532 79.272 27.112 1.00 1.61 1RES 595 +ATOM 518 2HD ARG 32 -12.648 78.423 25.572 1.00 1.83 1RES 596 +ATOM 519 HE ARG 32 -11.755 80.941 24.861 1.00 1.94 1RES 597 +ATOM 520 1HH1 ARG 32 -10.673 78.502 27.123 1.00 2.72 1RES 598 +ATOM 521 2HH1 ARG 32 -9.012 78.951 26.965 1.00 3.41 1RES 599 +ATOM 522 1HH2 ARG 32 -9.593 81.489 24.689 1.00 2.80 1RES 600 +ATOM 523 2HH2 ARG 32 -8.403 80.623 25.603 1.00 3.19 1RES 601 +ATOM 524 N SER 33 -14.440 77.964 27.839 0.00 0.43 1RES 602 +ATOM 525 CA SER 33 -13.639 77.097 28.758 0.00 0.39 1RES 603 +ATOM 526 C SER 33 -14.605 76.191 29.521 0.00 0.37 1RES 604 +ATOM 527 O SER 33 -14.317 75.041 29.801 0.00 0.35 1RES 605 +ATOM 528 CB SER 33 -12.841 77.953 29.755 0.00 0.47 1RES 606 +ATOM 529 OG SER 33 -12.801 79.304 29.314 0.00 1.13 1RES 607 +ATOM 530 H SER 33 -14.556 78.915 28.034 1.00 0.50 1RES 608 +ATOM 531 HA SER 33 -12.959 76.488 28.171 1.00 0.38 1RES 609 +ATOM 532 1HB SER 33 -13.310 77.916 30.724 1.00 1.28 1RES 610 +ATOM 533 2HB SER 33 -11.835 77.562 29.834 1.00 1.21 1RES 611 +ATOM 534 HG SER 33 -13.000 79.867 30.066 1.00 1.56 1RES 612 +ATOM 535 N THR 34 -15.763 76.709 29.843 0.00 0.44 1RES 613 +ATOM 536 CA THR 34 -16.783 75.907 30.575 0.00 0.49 1RES 614 +ATOM 537 C THR 34 -17.174 74.706 29.718 0.00 0.49 1RES 615 +ATOM 538 O THR 34 -17.451 73.623 30.218 0.00 0.53 1RES 616 +ATOM 539 CB THR 34 -18.016 76.779 30.822 0.00 0.59 1RES 617 +ATOM 540 OG1 THR 34 -17.627 77.960 31.511 0.00 0.62 1RES 618 +ATOM 541 CG2 THR 34 -19.035 76.008 31.663 0.00 0.67 1RES 619 +ATOM 542 H THR 34 -15.965 77.632 29.590 1.00 0.48 1RES 620 +ATOM 543 HA THR 34 -16.379 75.570 31.517 1.00 0.48 1RES 621 +ATOM 544 HB THR 34 -18.462 77.045 29.874 1.00 0.61 1RES 622 +ATOM 545 HG1 THR 34 -18.305 78.624 31.367 1.00 1.06 1RES 623 +ATOM 546 1HG2 THR 34 -18.524 75.484 32.457 1.00 0.97 1RES 624 +ATOM 547 2HG2 THR 34 -19.748 76.699 32.088 1.00 1.39 1RES 625 +ATOM 548 3HG2 THR 34 -19.553 75.296 31.038 1.00 1.29 1RES 626 +ATOM 549 N VAL 35 -17.178 74.884 28.420 0.00 0.49 1RES 627 +ATOM 550 CA VAL 35 -17.530 73.759 27.525 0.00 0.51 1RES 628 +ATOM 551 C VAL 35 -16.445 72.703 27.652 0.00 0.40 1RES 629 +ATOM 552 O VAL 35 -16.723 71.536 27.573 0.00 0.44 1RES 630 +ATOM 553 CB VAL 35 -17.616 74.217 26.063 0.00 0.61 1RES 631 +ATOM 554 CG1 VAL 35 -18.332 73.141 25.245 0.00 0.58 1RES 632 +ATOM 555 CG2 VAL 35 -18.394 75.530 25.949 0.00 0.94 1RES 633 +ATOM 556 H VAL 35 -16.933 75.749 28.041 1.00 0.53 1RES 634 +ATOM 557 HA VAL 35 -18.477 73.340 27.830 1.00 0.58 1RES 635 +ATOM 558 HB VAL 35 -16.617 74.356 25.678 1.00 0.82 1RES 636 +ATOM 559 1HG1 VAL 35 -18.236 72.178 25.747 1.00 1.10 1RES 637 +ATOM 560 2HG1 VAL 35 -19.376 73.393 25.150 1.00 1.21 1RES 638 +ATOM 561 3HG1 VAL 35 -17.881 73.084 24.258 1.00 1.21 1RES 639 +ATOM 562 1HG2 VAL 35 -18.871 75.751 26.891 1.00 1.29 1RES 640 +ATOM 563 2HG2 VAL 35 -17.711 76.323 25.696 1.00 1.56 1RES 641 +ATOM 564 3HG2 VAL 35 -19.144 75.445 25.175 1.00 1.46 1RES 642 +ATOM 565 N TYR 36 -15.207 73.110 27.850 0.00 0.35 1RES 643 +ATOM 566 CA TYR 36 -14.105 72.101 27.980 0.00 0.32 1RES 644 +ATOM 567 C TYR 36 -14.144 71.415 29.334 0.00 0.37 1RES 645 +ATOM 568 O TYR 36 -13.558 70.362 29.504 0.00 0.47 1RES 646 +ATOM 569 CB TYR 36 -12.744 72.738 27.687 0.00 0.32 1RES 647 +ATOM 570 CG TYR 36 -12.621 72.920 26.186 0.00 0.31 1RES 648 +ATOM 571 CD1 TYR 36 -12.937 71.863 25.309 0.00 1.26 1RES 649 +ATOM 572 CD2 TYR 36 -12.219 74.151 25.671 0.00 1.15 1RES 650 +ATOM 573 CE1 TYR 36 -12.854 72.038 23.931 0.00 1.27 1RES 651 +ATOM 574 CE2 TYR 36 -12.129 74.334 24.287 0.00 1.16 1RES 652 +ATOM 575 CZ TYR 36 -12.450 73.279 23.413 0.00 0.39 1RES 653 +ATOM 576 OH TYR 36 -12.351 73.462 22.049 0.00 0.45 1RES 654 +ATOM 577 H TYR 36 -15.009 74.073 27.908 1.00 0.40 1RES 655 +ATOM 578 HA TYR 36 -14.275 71.333 27.260 1.00 0.37 1RES 656 +ATOM 579 1HB TYR 36 -12.676 73.700 28.176 1.00 0.34 1RES 657 +ATOM 580 2HB TYR 36 -11.954 72.092 28.038 1.00 0.37 1RES 658 +ATOM 581 HD1 TYR 36 -13.243 70.908 25.706 1.00 2.13 1RES 659 +ATOM 582 HD2 TYR 36 -11.977 74.961 26.343 1.00 2.02 1RES 660 +ATOM 583 HE1 TYR 36 -13.125 71.217 23.269 1.00 2.16 1RES 661 +ATOM 584 HE2 TYR 36 -11.821 75.290 23.894 1.00 2.05 1RES 662 +ATOM 585 HH TYR 36 -12.700 74.331 21.840 1.00 0.92 1RES 663 +ATOM 586 N LYS 37 -14.892 71.933 30.272 0.00 0.39 1RES 664 +ATOM 587 CA LYS 37 -15.035 71.219 31.562 0.00 0.49 1RES 665 +ATOM 588 C LYS 37 -15.846 69.957 31.253 0.00 0.56 1RES 666 +ATOM 589 O LYS 37 -15.586 68.878 31.747 0.00 0.64 1RES 667 +ATOM 590 CB LYS 37 -15.805 72.080 32.553 0.00 0.54 1RES 668 +ATOM 591 CG LYS 37 -14.828 72.876 33.426 0.00 0.92 1RES 669 +ATOM 592 CD LYS 37 -14.736 74.315 32.918 0.00 1.65 1RES 670 +ATOM 593 CE LYS 37 -13.373 74.901 33.289 0.00 2.40 1RES 671 +ATOM 594 NZ LYS 37 -12.326 74.327 32.397 0.00 3.11 1RES 672 +ATOM 595 H LYS 37 -15.403 72.743 30.108 1.00 0.41 1RES 673 +ATOM 596 HA LYS 37 -14.072 70.964 31.949 1.00 0.52 1RES 674 +ATOM 597 1HB LYS 37 -16.447 72.754 32.007 1.00 0.79 1RES 675 +ATOM 598 2HB LYS 37 -16.406 71.442 33.179 1.00 0.83 1RES 676 +ATOM 599 1HG LYS 37 -15.180 72.877 34.447 1.00 1.63 1RES 677 +ATOM 600 2HG LYS 37 -13.850 72.419 33.385 1.00 1.40 1RES 678 +ATOM 601 1HD LYS 37 -14.854 74.325 31.845 1.00 2.25 1RES 679 +ATOM 602 2HD LYS 37 -15.516 74.908 33.372 1.00 2.07 1RES 680 +ATOM 603 1HE LYS 37 -13.398 75.974 33.170 1.00 2.84 1RES 681 +ATOM 604 2HE LYS 37 -13.144 74.658 34.316 1.00 2.71 1RES 682 +ATOM 605 1HZ LYS 37 -12.720 74.182 31.447 1.00 3.17 1RES 683 +ATOM 606 2HZ LYS 37 -11.519 74.983 32.343 1.00 3.59 1RES 684 +ATOM 607 3HZ LYS 37 -12.006 73.415 32.780 1.00 3.57 1RES 685 +ATOM 608 N VAL 38 -16.836 70.123 30.411 0.00 0.56 1RES 686 +ATOM 609 CA VAL 38 -17.717 68.998 29.999 0.00 0.66 1RES 687 +ATOM 610 C VAL 38 -16.984 68.049 29.011 0.00 0.65 1RES 688 +ATOM 611 O VAL 38 -16.913 66.853 29.212 0.00 0.76 1RES 689 +ATOM 612 CB VAL 38 -18.961 69.651 29.343 0.00 0.73 1RES 690 +ATOM 613 CG1 VAL 38 -19.576 68.790 28.229 0.00 0.81 1RES 691 +ATOM 614 CG2 VAL 38 -20.004 69.901 30.426 0.00 0.88 1RES 692 +ATOM 615 H VAL 38 -17.011 71.021 30.045 1.00 0.52 1RES 693 +ATOM 616 HA VAL 38 -18.020 68.453 30.870 1.00 0.75 1RES 694 +ATOM 617 HB VAL 38 -18.668 70.601 28.921 1.00 0.87 1RES 695 +ATOM 618 1HG1 VAL 38 -19.364 67.748 28.417 1.00 1.43 1RES 696 +ATOM 619 2HG1 VAL 38 -20.643 68.944 28.201 1.00 1.19 1RES 697 +ATOM 620 3HG1 VAL 38 -19.143 69.085 27.279 1.00 1.28 1RES 698 +ATOM 621 1HG2 VAL 38 -20.233 68.972 30.926 1.00 1.22 1RES 699 +ATOM 622 2HG2 VAL 38 -19.607 70.608 31.140 1.00 1.32 1RES 700 +ATOM 623 3HG2 VAL 38 -20.900 70.304 29.978 1.00 1.52 1RES 701 +ATOM 624 N ILE 39 -16.484 68.591 27.935 0.00 0.56 1RES 702 +ATOM 625 CA ILE 39 -15.791 67.783 26.877 0.00 0.59 1RES 703 +ATOM 626 C ILE 39 -14.658 66.979 27.506 0.00 0.68 1RES 704 +ATOM 627 O ILE 39 -14.362 65.870 27.101 0.00 0.82 1RES 705 +ATOM 628 CB ILE 39 -15.246 68.735 25.807 0.00 0.53 1RES 706 +ATOM 629 CG1 ILE 39 -16.362 69.637 25.308 0.00 0.52 1RES 707 +ATOM 630 CG2 ILE 39 -14.692 67.989 24.596 0.00 0.59 1RES 708 +ATOM 631 CD1 ILE 39 -15.784 71.000 25.044 0.00 1.01 1RES 709 +ATOM 632 H ILE 39 -16.584 69.537 27.809 1.00 0.50 1RES 710 +ATOM 633 HA ILE 39 -16.494 67.122 26.424 1.00 0.65 1RES 711 +ATOM 634 HB ILE 39 -14.472 69.333 26.233 1.00 0.58 1RES 712 +ATOM 635 1HG1 ILE 39 -16.765 69.238 24.391 1.00 1.17 1RES 713 +ATOM 636 2HG1 ILE 39 -17.142 69.712 26.039 1.00 1.19 1RES 714 +ATOM 637 1HG2 ILE 39 -15.308 67.128 24.391 1.00 1.06 1RES 715 +ATOM 638 2HG2 ILE 39 -14.710 68.664 23.735 1.00 1.16 1RES 716 +ATOM 639 3HG2 ILE 39 -13.679 67.679 24.791 1.00 1.24 1RES 717 +ATOM 640 1HD1 ILE 39 -15.291 71.360 25.915 1.00 1.62 1RES 718 +ATOM 641 2HD1 ILE 39 -15.078 70.936 24.230 1.00 1.66 1RES 719 +ATOM 642 3HD1 ILE 39 -16.569 71.663 24.785 1.00 1.61 1RES 720 +ATOM 643 N ASN 40 -14.046 67.533 28.511 0.00 0.64 1RES 721 +ATOM 644 CA ASN 40 -12.945 66.823 29.215 0.00 0.76 1RES 722 +ATOM 645 C ASN 40 -13.539 65.647 29.985 0.00 0.87 1RES 723 +ATOM 646 O ASN 40 -12.973 64.571 30.031 0.00 0.99 1RES 724 +ATOM 647 CB ASN 40 -12.283 67.780 30.203 0.00 0.75 1RES 725 +ATOM 648 CG ASN 40 -10.998 67.152 30.744 0.00 1.27 1RES 726 +ATOM 649 OD1 ASN 40 -10.385 66.334 30.087 0.00 1.71 1RES 727 +ATOM 650 ND2 ASN 40 -10.560 67.503 31.922 0.00 2.06 1RES 728 +ATOM 651 H ASN 40 -14.325 68.418 28.815 1.00 0.55 1RES 729 +ATOM 652 HA ASN 40 -12.217 66.469 28.500 1.00 0.81 1RES 730 +ATOM 653 1HB ASN 40 -12.051 68.710 29.704 1.00 1.03 1RES 731 +ATOM 654 2HB ASN 40 -12.964 67.967 31.021 1.00 1.01 1RES 732 +ATOM 655 1HD2 ASN 40 -9.738 67.106 32.277 1.00 2.59 1RES 733 +ATOM 656 2HD2 ASN 40 -11.054 68.163 32.452 1.00 2.39 1RES 734 +ATOM 657 N GLU 41 -14.681 65.852 30.592 0.00 0.00 1RES 735 +ATOM 658 CA GLU 41 -15.330 64.755 31.369 0.00 0.00 1RES 736 +ATOM 659 C GLU 41 -15.675 63.597 30.430 0.00 0.00 1RES 737 +ATOM 660 O GLU 41 -15.666 62.446 30.822 0.00 0.00 1RES 738 +ATOM 661 CB GLU 41 -16.608 65.280 32.024 0.00 0.00 1RES 739 +ATOM 662 CG GLU 41 -16.244 66.216 33.178 0.00 0.00 1RES 740 +ATOM 663 CD GLU 41 -17.493 66.973 33.634 0.00 0.00 1RES 741 +ATOM 664 OE1 GLU 41 -18.302 67.307 32.785 0.00 0.00 1RES 742 +ATOM 665 OE2 GLU 41 -17.617 67.207 34.825 0.00 0.00 1RES 743 +ATOM 666 H GLU 41 -15.114 66.736 30.536 1.00 0.00 1RES 744 +ATOM 667 HA GLU 41 -14.652 64.407 32.134 1.00 0.00 1RES 745 +ATOM 668 1HB GLU 41 -17.193 65.818 31.292 1.00 0.00 1RES 746 +ATOM 669 2HB GLU 41 -17.183 64.449 32.405 1.00 0.00 1RES 747 +ATOM 670 1HG GLU 41 -15.853 65.636 34.001 1.00 0.00 1RES 748 +ATOM 671 2HG GLU 41 -15.498 66.922 32.847 1.00 0.00 1RES 749 +ATOM 672 N SER 42 -15.979 63.897 29.191 0.00 0.00 1RES 750 +ATOM 673 CA SER 42 -16.327 62.821 28.211 0.00 0.00 1RES 751 +ATOM 674 C SER 42 -17.548 62.041 28.708 0.00 0.00 1RES 752 +ATOM 675 O SER 42 -17.708 60.872 28.413 0.00 0.00 1RES 753 +ATOM 676 CB SER 42 -15.141 61.867 28.054 0.00 0.00 1RES 754 +ATOM 677 OG SER 42 -13.930 62.606 28.131 0.00 0.00 1RES 755 +ATOM 678 H SER 42 -15.977 64.834 28.903 1.00 0.00 1RES 756 +ATOM 679 HA SER 42 -16.554 63.269 27.255 1.00 0.00 1RES 757 +ATOM 680 1HB SER 42 -15.160 61.134 28.843 1.00 0.00 1RES 758 +ATOM 681 2HB SER 42 -15.209 61.364 27.098 1.00 0.00 1RES 759 +ATOM 682 HG SER 42 -13.362 62.321 27.412 1.00 0.00 1RES 760 +ATOM 683 N ASN 43 -18.407 62.682 29.460 0.00 0.00 1RES 761 +ATOM 684 CA ASN 43 -19.620 61.986 29.981 0.00 0.00 1RES 762 +ATOM 685 C ASN 43 -20.675 61.902 28.877 0.00 0.00 1RES 763 +ATOM 686 O ASN 43 -21.185 60.816 28.653 0.00 0.00 1RES 764 +ATOM 687 CB ASN 43 -20.186 62.767 31.170 0.00 0.00 1RES 765 +ATOM 688 CG ASN 43 -20.423 64.222 30.760 0.00 0.00 1RES 766 +ATOM 689 OD1 ASN 43 -19.562 65.061 30.931 0.00 0.00 1RES 767 +ATOM 690 ND2 ASN 43 -21.563 64.557 30.221 0.00 0.00 1RES 768 +ATOM 691 OXT ASN 43 -20.957 62.925 28.274 0.00 0.00 1RES 769 +ATOM 692 H ASN 43 -18.253 63.624 29.682 1.00 0.00 1RES 770 +ATOM 693 HA ASN 43 -19.353 60.989 30.300 1.00 0.00 1RES 771 +ATOM 694 1HB ASN 43 -21.120 62.322 31.480 1.00 0.00 1RES 772 +ATOM 695 2HB ASN 43 -19.483 62.736 31.988 1.00 0.00 1RES 773 +ATOM 696 1HD2 ASN 43 -21.724 65.486 29.954 1.00 0.00 1RES 774 +ATOM 697 2HD2 ASN 43 -22.257 63.880 30.082 1.00 0.00 1RES 775 +TER 698 ASN 43 1RES 776 +MASTER 51 0 0 3 0 0 0 6 697 1 0 4 1RES 777 +END 1RES 778 diff --git a/pdb2btm.pdb b/pdb2btm.pdb new file mode 100644 index 0000000..c9d08cd --- /dev/null +++ b/pdb2btm.pdb @@ -0,0 +1,4286 @@ +HEADER ISOMERASE 04-JAN-99 2BTM +TITLE DOES THE HIS12-LYS13 PAIR PLAY A ROLE IN THE ADAPTATION OF +TITLE 2 THERMOPHILIC TIMS TO HIGH TEMPERATURES? +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: TRIOSEPHOSPHATE ISOMERASE; +COMPND 3 CHAIN: A, B; +COMPND 4 SYNONYM: TIM; +COMPND 5 EC: 5.3.1.1; +COMPND 6 ENGINEERED: YES; +COMPND 7 MUTATION: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS STEAROTHERMOPHILUS; +SOURCE 3 EXPRESSION_SYSTEM: ESCHERICHIA COLI +KEYWDS THERMOPHILIC TRIOSE-PHOSPHATE, GLYCOLYSIS, ISOMERASE +EXPDTA X-RAY DIFFRACTION +AUTHOR L.F.DELBONI,S.C.MANDE,W.G.J.HOL +REVDAT 2 29-DEC-99 2BTM 4 HEADER COMPND REMARK JRNL +REVDAT 2 2 4 ATOM SOURCE SEQRES +REVDAT 1 13-JAN-99 2BTM 0 +JRNL AUTH M.ALVAREZ,J.WOUTERS,D.MAES,V.MAINFROID, +JRNL AUTH 2 F.RENTIER-DELRUE,L.WYNS,E.DEPIEREUX,J.A.MARTIAL +JRNL TITL LYS13 PLAYS A CRUCIAL ROLE IN THE FUNCTIONAL +JRNL TITL 2 ADAPTATION OF THE THERMOPHILIC TRIOSE-PHOSPHATE +JRNL TITL 3 ISOMERASE FROM BACILLUS STEAROTHERMOPHILUS TO HIGH +JRNL TITL 4 TEMPERATURES +JRNL REF J.BIOL.CHEM. V. 274 19181 1999 +JRNL REFN ASTM JBCHA3 US ISSN 0021-9258 +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH F.RENTIER-DELRUE,S.C.MANDE,S.MOYENS,P.TERPSTRA, +REMARK 1 AUTH 2 V.MAINFROID,K.GORAJ,M.LION,W.G.HOL,J.A.MARTIAL +REMARK 1 TITL CLONING AND OVEREXPRESSION OF THE TRIOSEPHOSPHATE +REMARK 1 TITL 2 ISOMERASE GENES FROM PSYCHROPHILIC AND +REMARK 1 TITL 3 THERMOPHILIC BACTERIA. STRUCTURAL COMPARISON OF +REMARK 1 TITL 4 THE PREDICTED PROTEIN SEQUENCES +REMARK 1 REF J.MOL.BIOL. V. 229 85 1993 +REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 +REMARK 2 +REMARK 2 RESOLUTION. 2.40 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : CNS 0.4A +REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- +REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, +REMARK 3 : READ,RICE,SIMONSON,WARREN +REMARK 3 +REMARK 3 REFINEMENT TARGET : NULL +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.40 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 30.00 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 +REMARK 3 OUTLIER CUTOFF HIGH (RMS(ABS(F))) : NULL +REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 94.3 +REMARK 3 NUMBER OF REFLECTIONS : 22732 +REMARK 3 +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) : 0.176 +REMARK 3 FREE R VALUE : 0.220 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 +REMARK 3 FREE R VALUE TEST SET COUNT : NULL +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 : 22 +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.40 +REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.44 +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL +REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 289 +REMARK 3 BIN R VALUE (WORKING SET) : 0.2474 +REMARK 3 BIN FREE R VALUE : 0.2923 +REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL +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 : 3672 +REMARK 3 NUCLEIC ACID ATOMS : NULL +REMARK 3 HETEROGEN ATOMS : 18 +REMARK 3 SOLVENT ATOMS : 121 +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) : 0.006 +REMARK 3 BOND ANGLES (DEGREES) : 1.25 +REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL +REMARK 3 IMPROPER ANGLES (DEGREES) : NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL MODEL : NULL +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 +REMARK 3 BULK SOLVENT MODELING. +REMARK 3 METHOD USED : NULL +REMARK 3 KSOL : NULL +REMARK 3 BSOL : 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 : PROTEIN_REP.PARAM +REMARK 3 PARAMETER FILE 2 : ION.PARAM +REMARK 3 PARAMETER FILE 3 : WATER_REP.PARAM +REMARK 3 PARAMETER FILE 4 : PGA.PAR +REMARK 3 TOPOLOGY FILE 1 : WATER.TOP +REMARK 3 TOPOLOGY FILE 2 : PROTEIN.TOP +REMARK 3 TOPOLOGY FILE 3 : PGA.TOP +REMARK 3 TOPOLOGY FILE 4 : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: THE INITIAL STAGES OF +REMARK 3 REFINEMENT WERE CARRIED OUT WITH X-PLOR +REMARK 4 +REMARK 4 2BTM COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-SEP-1999. +REMARK 100 THE RCSB ID CODE IS RCSB008397. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 15-MAR-1998 +REMARK 200 TEMPERATURE (KELVIN) : 297.0 +REMARK 200 PH : 6.50 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : SRS +REMARK 200 BEAMLINE : PX9.5 +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1.100 +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +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 : 22732 +REMARK 200 RESOLUTION RANGE HIGH (A) : 2.400 +REMARK 200 RESOLUTION RANGE LOW (A) : 30.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 94.3 +REMARK 200 DATA REDUNDANCY : 3.100 +REMARK 200 R MERGE (I) : 0.07300 +REMARK 200 R SYM (I) : 0.07600 +REMARK 200 FOR THE DATA SET : NULL +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.40 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.49 +REMARK 200 COMPLETENESS FOR SHELL (%) : 65.0 +REMARK 200 DATA REDUNDANCY IN SHELL : 3.00 +REMARK 200 R MERGE FOR SHELL (I) : 0.27800 +REMARK 200 R SYM FOR SHELL (I) : 0.29200 +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR +REMARK 200 REPLACEMENT +REMARK 200 SOFTWARE USED: AMORE +REMARK 200 STARTING MODEL: PDB ENTRY 1BTM +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): NULL +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: NULL +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,-Y,Z +REMARK 290 3555 1/2-X,1/2+Y,-Z +REMARK 290 4555 1/2+X,1/2-Y,-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 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 39.06600 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 53.95650 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 39.06600 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 53.95650 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT +REMARK 300 WHICH CONSISTS OF 2 CHAIN(S). SEE REMARK 350 FOR +REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). +REMARK 350 +REMARK 350 GENERATING THE BIOMOLECULE +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 APPLY THE FOLLOWING TO CHAINS: A, B +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 GLU A 252 +REMARK 465 GLU B 252 +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 GLN A 99 CD OE1 NE2 +REMARK 470 GLU A 106 CD OE1 OE2 +REMARK 470 GLU A 131 CG CD OE1 OE2 +REMARK 470 GLU A 134 CG CD OE1 OE2 +REMARK 470 GLN A 137 CD OE1 NE2 +REMARK 470 GLU A 147 CD OE1 OE2 +REMARK 470 GLU A 156 CG CD OE1 OE2 +REMARK 470 LYS A 159 CE NZ +REMARK 470 LYS A 175 CG CD CE NZ +REMARK 470 ARG A 195 CG CD NE CZ NH1 NH2 +REMARK 470 GLU A 200 CG CD OE1 OE2 +REMARK 470 GLU A 203 CD OE1 OE2 +REMARK 470 ARG A 219 CG CD NE CZ NH1 NH2 +REMARK 470 GLN A 225 CG CD OE1 NE2 +REMARK 470 HIS A 251 CA C O CB CG ND1 CD2 +REMARK 470 HIS A 251 CE1 NE2 +REMARK 470 GLU B 106 CD OE1 OE2 +REMARK 470 GLU B 131 OE1 OE2 +REMARK 470 GLU B 156 CG CD OE1 OE2 +REMARK 470 GLN B 160 CD OE1 NE2 +REMARK 470 GLU B 203 CD OE1 OE2 +REMARK 470 ARG B 219 CD NE CZ NH1 NH2 +REMARK 470 GLN B 225 CD OE1 NE2 +REMARK 470 GLU B 238 CG CD OE1 OE2 +REMARK 470 HIS B 251 CA C O CB CG ND1 CD2 +REMARK 470 HIS B 251 CE1 NE2 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 THR A 14 N - CA - C ANGL. DEV. = -8.5 DEGREES +REMARK 500 VAL A 25 N - CA - C ANGL. DEV. = 8.1 DEGREES +REMARK 500 ILE A 123 N - CA - C ANGL. DEV. =-11.4 DEGREES +REMARK 500 TYR A 209 N - CA - C ANGL. DEV. = -8.2 DEGREES +REMARK 500 LEU A 231 N - CA - C ANGL. DEV. =-11.3 DEGREES +REMARK 500 THR B 14 N - CA - C ANGL. DEV. = -8.6 DEGREES +REMARK 500 ILE B 123 N - CA - C ANGL. DEV. = -9.5 DEGREES +REMARK 500 TYR B 209 N - CA - C ANGL. DEV. = -8.8 DEGREES +REMARK 500 LEU B 231 N - CA - C ANGL. DEV. =-12.5 DEGREES +REMARK 525 +REMARK 525 SOLVENT +REMARK 525 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED +REMARK 525 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE +REMARK 525 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL +REMARK 525 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE +REMARK 525 NUMBER; I=INSERTION CODE): +REMARK 525 +REMARK 525 M RES CSSEQI +REMARK 525 0 HOH 72 DISTANCE = 5.13 ANGSTROMS +REMARK 525 0 HOH 97 DISTANCE = 15.42 ANGSTROMS +REMARK 525 0 HOH 98 DISTANCE = 23.45 ANGSTROMS +REMARK 525 0 HOH 99 DISTANCE = 25.07 ANGSTROMS +REMARK 525 0 HOH 100 DISTANCE = 22.45 ANGSTROMS +REMARK 525 0 HOH 101 DISTANCE = 31.32 ANGSTROMS +REMARK 525 0 HOH 102 DISTANCE = 19.29 ANGSTROMS +REMARK 525 0 HOH 103 DISTANCE = 23.15 ANGSTROMS +REMARK 525 0 HOH 104 DISTANCE = 20.88 ANGSTROMS +REMARK 525 0 HOH 105 DISTANCE = 35.61 ANGSTROMS +REMARK 525 0 HOH 106 DISTANCE = 35.40 ANGSTROMS +REMARK 525 0 HOH 107 DISTANCE = 7.40 ANGSTROMS +REMARK 525 0 HOH 108 DISTANCE = 24.23 ANGSTROMS +REMARK 525 0 HOH 109 DISTANCE = 7.71 ANGSTROMS +REMARK 525 0 HOH 110 DISTANCE = 22.89 ANGSTROMS +REMARK 525 0 HOH 111 DISTANCE = 20.99 ANGSTROMS +REMARK 525 0 HOH 112 DISTANCE = 31.50 ANGSTROMS +REMARK 525 0 HOH 113 DISTANCE = 8.98 ANGSTROMS +REMARK 525 0 HOH 114 DISTANCE = 18.86 ANGSTROMS +REMARK 525 0 HOH 115 DISTANCE = 44.00 ANGSTROMS +REMARK 525 0 HOH 117 DISTANCE = 33.62 ANGSTROMS +REMARK 525 0 HOH 118 DISTANCE = 11.46 ANGSTROMS +REMARK 525 0 HOH 119 DISTANCE = 22.40 ANGSTROMS +DBREF 2BTM A 1 251 SWS P00943 TPIS_BACST 2 252 +DBREF 2BTM B 1 251 SWS P00943 TPIS_BACST 2 252 +SEQADV 2BTM ASN A 12 SWS P00943 HIS 13 ENGINEERED +SEQADV 2BTM ASN B 12 SWS P00943 HIS 13 ENGINEERED +SEQADV 2BTM GLY A 13 SWS P00943 LYS 14 ENGINEERED +SEQADV 2BTM GLY B 13 SWS P00943 LYS 14 ENGINEERED +SEQADV 2BTM ALA A 230 SWS P00943 PRO 231 ENGINEERED +SEQADV 2BTM ALA B 230 SWS P00943 PRO 231 ENGINEERED +SEQRES 1 A 252 ARG LYS PRO ILE ILE ALA GLY ASN TRP LYS MET ASN GLY +SEQRES 2 A 252 THR LEU ALA GLU ALA VAL GLN PHE VAL GLU ASP VAL LYS +SEQRES 3 A 252 GLY HIS VAL PRO PRO ALA ASP GLU VAL ILE SER VAL VAL +SEQRES 4 A 252 CYS ALA PRO PHE LEU PHE LEU ASP ARG LEU VAL GLN ALA +SEQRES 5 A 252 ALA ASP GLY THR ASP LEU LYS ILE GLY ALA GLN THR MET +SEQRES 6 A 252 HIS PHE ALA ASP GLN GLY ALA TYR THR GLY GLU VAL SER +SEQRES 7 A 252 PRO VAL MET LEU LYS ASP LEU GLY VAL THR TYR VAL ILE +SEQRES 8 A 252 LEU GLY HIS SER GLU ARG ARG GLN MET PHE ALA GLU THR +SEQRES 9 A 252 ASP GLU THR VAL ASN LYS LYS VAL LEU ALA ALA PHE THR +SEQRES 10 A 252 ARG GLY LEU ILE PRO ILE ILE CYS CYS GLY GLU SER LEU +SEQRES 11 A 252 GLU GLU ARG GLU ALA GLY GLN THR ASN ALA VAL VAL ALA +SEQRES 12 A 252 SER GLN VAL GLU LYS ALA LEU ALA GLY LEU THR PRO GLU +SEQRES 13 A 252 GLN VAL LYS GLN ALA VAL ILE ALA TYR GLU PRO ILE TRP +SEQRES 14 A 252 ALA ILE GLY THR GLY LYS SER SER THR PRO GLU ASP ALA +SEQRES 15 A 252 ASN SER VAL CYS GLY HIS ILE ARG SER VAL VAL SER ARG +SEQRES 16 A 252 LEU PHE GLY PRO GLU ALA ALA GLU ALA ILE ARG ILE GLN +SEQRES 17 A 252 TYR GLY GLY SER VAL LYS PRO ASP ASN ILE ARG ASP PHE +SEQRES 18 A 252 LEU ALA GLN GLN GLN ILE ASP GLY ALA LEU VAL GLY GLY +SEQRES 19 A 252 ALA SER LEU GLU PRO ALA SER PHE LEU GLN LEU VAL GLU +SEQRES 20 A 252 ALA GLY ARG HIS GLU +SEQRES 1 B 252 ARG LYS PRO ILE ILE ALA GLY ASN TRP LYS MET ASN GLY +SEQRES 2 B 252 THR LEU ALA GLU ALA VAL GLN PHE VAL GLU ASP VAL LYS +SEQRES 3 B 252 GLY HIS VAL PRO PRO ALA ASP GLU VAL ILE SER VAL VAL +SEQRES 4 B 252 CYS ALA PRO PHE LEU PHE LEU ASP ARG LEU VAL GLN ALA +SEQRES 5 B 252 ALA ASP GLY THR ASP LEU LYS ILE GLY ALA GLN THR MET +SEQRES 6 B 252 HIS PHE ALA ASP GLN GLY ALA TYR THR GLY GLU VAL SER +SEQRES 7 B 252 PRO VAL MET LEU LYS ASP LEU GLY VAL THR TYR VAL ILE +SEQRES 8 B 252 LEU GLY HIS SER GLU ARG ARG GLN MET PHE ALA GLU THR +SEQRES 9 B 252 ASP GLU THR VAL ASN LYS LYS VAL LEU ALA ALA PHE THR +SEQRES 10 B 252 ARG GLY LEU ILE PRO ILE ILE CYS CYS GLY GLU SER LEU +SEQRES 11 B 252 GLU GLU ARG GLU ALA GLY GLN THR ASN ALA VAL VAL ALA +SEQRES 12 B 252 SER GLN VAL GLU LYS ALA LEU ALA GLY LEU THR PRO GLU +SEQRES 13 B 252 GLN VAL LYS GLN ALA VAL ILE ALA TYR GLU PRO ILE TRP +SEQRES 14 B 252 ALA ILE GLY THR GLY LYS SER SER THR PRO GLU ASP ALA +SEQRES 15 B 252 ASN SER VAL CYS GLY HIS ILE ARG SER VAL VAL SER ARG +SEQRES 16 B 252 LEU PHE GLY PRO GLU ALA ALA GLU ALA ILE ARG ILE GLN +SEQRES 17 B 252 TYR GLY GLY SER VAL LYS PRO ASP ASN ILE ARG ASP PHE +SEQRES 18 B 252 LEU ALA GLN GLN GLN ILE ASP GLY ALA LEU VAL GLY GLY +SEQRES 19 B 252 ALA SER LEU GLU PRO ALA SER PHE LEU GLN LEU VAL GLU +SEQRES 20 B 252 ALA GLY ARG HIS GLU +HET PGA 301 9 +HET PGA 302 9 +HETNAM PGA 2-PHOSPHOGLYCOLIC ACID +FORMUL 3 PGA 2(C2 H5 O6 P1) +FORMUL 5 HOH *121(H2 O1) +HELIX 1 1 LEU A 15 VAL A 25 1 11 +HELIX 2 2 PHE A 43 ALA A 53 1 11 +HELIX 3 3 PRO A 79 LEU A 85 1 7 +HELIX 4 4 SER A 95 MET A 100 1 6 +HELIX 5 5 ASP A 105 ARG A 118 1 14 +HELIX 6 6 LEU A 130 GLU A 134 1 5 +HELIX 7 7 THR A 138 LEU A 150 1 13 +HELIX 8 8 PRO A 155 GLN A 160 1 6 +HELIX 9 9 ILE A 168 ALA A 170 5 3 +HELIX 10 10 PRO A 179 PHE A 197 1 19 +HELIX 11 11 PRO A 199 ALA A 202 1 4 +HELIX 12 12 ILE A 218 LEU A 222 1 5 +HELIX 13 13 GLY A 234 SER A 236 5 3 +HELIX 14 14 PRO A 239 GLY A 249 1 11 +HELIX 15 15 LEU B 15 VAL B 25 1 11 +HELIX 16 16 PHE B 43 ALA B 53 5 11 +HELIX 17 17 PRO B 79 LEU B 85 1 7 +HELIX 18 18 SER B 95 MET B 100 1 6 +HELIX 19 19 ASP B 105 THR B 117 1 13 +HELIX 20 20 LEU B 130 GLU B 134 1 5 +HELIX 21 21 THR B 138 LEU B 150 1 13 +HELIX 22 22 PRO B 155 GLN B 160 1 6 +HELIX 23 23 ILE B 168 ALA B 170 5 3 +HELIX 24 24 PRO B 179 PHE B 197 1 19 +HELIX 25 25 PRO B 199 ALA B 204 1 6 +HELIX 26 26 ILE B 218 LEU B 222 1 5 +HELIX 27 27 GLY B 234 SER B 236 5 3 +HELIX 28 28 PRO B 239 GLY B 249 1 11 +SHEET 1 A 8 TYR A 89 LEU A 92 0 +SHEET 2 A 8 ILE A 121 CYS A 126 1 N ILE A 121 O VAL A 90 +SHEET 3 A 8 VAL A 162 GLU A 166 1 N VAL A 162 O ILE A 124 +SHEET 4 A 8 ARG A 206 GLY A 210 1 N ARG A 206 O ILE A 163 +SHEET 5 A 8 GLY A 229 VAL A 232 1 N GLY A 229 O TYR A 209 +SHEET 6 A 8 PRO A 3 ASN A 8 1 N ILE A 4 O ALA A 230 +SHEET 7 A 8 VAL A 35 ALA A 41 1 N ILE A 36 O PRO A 3 +SHEET 8 A 8 LEU A 58 ALA A 62 1 N LYS A 59 O SER A 37 +SHEET 1 B 8 TYR B 89 LEU B 92 0 +SHEET 2 B 8 ILE B 121 CYS B 126 1 N ILE B 121 O VAL B 90 +SHEET 3 B 8 VAL B 162 TYR B 165 1 N VAL B 162 O ILE B 124 +SHEET 4 B 8 ARG B 206 GLY B 210 1 N ARG B 206 O ILE B 163 +SHEET 5 B 8 GLY B 229 VAL B 232 1 N GLY B 229 O TYR B 209 +SHEET 6 B 8 PRO B 3 ASN B 8 1 N ILE B 4 O ALA B 230 +SHEET 7 B 8 VAL B 35 ALA B 41 1 N ILE B 36 O PRO B 3 +SHEET 8 B 8 LYS B 59 ALA B 62 1 N LYS B 59 O VAL B 39 +CRYST1 78.132 107.913 70.980 90.00 90.00 90.00 P 21 21 2 8 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.012799 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.009267 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.014088 0.00000 +ATOM 1 N ARG A 1 -19.349 2.756 72.289 1.00 38.75 N +ATOM 2 CA ARG A 1 -19.260 3.637 71.085 1.00 37.22 C +ATOM 3 C ARG A 1 -18.212 3.113 70.111 1.00 35.65 C +ATOM 4 O ARG A 1 -17.031 3.034 70.444 1.00 34.72 O +ATOM 5 CB ARG A 1 -18.896 5.066 71.505 1.00 36.99 C +ATOM 6 CG ARG A 1 -20.078 6.018 71.654 1.00 38.29 C +ATOM 7 CD ARG A 1 -19.639 7.312 72.315 1.00 37.71 C +ATOM 8 NE ARG A 1 -19.462 7.129 73.752 1.00 43.76 N +ATOM 9 CZ ARG A 1 -18.623 7.833 74.505 1.00 45.02 C +ATOM 10 NH1 ARG A 1 -17.864 8.772 73.963 1.00 47.56 N +ATOM 11 NH2 ARG A 1 -18.545 7.600 75.805 1.00 48.69 N +ATOM 12 N LYS A 2 -18.635 2.748 68.906 1.00 34.80 N +ATOM 13 CA LYS A 2 -17.677 2.245 67.933 1.00 34.47 C +ATOM 14 C LYS A 2 -16.864 3.406 67.388 1.00 33.91 C +ATOM 15 O LYS A 2 -17.415 4.424 66.986 1.00 34.43 O +ATOM 16 CB LYS A 2 -18.380 1.521 66.783 1.00 34.73 C +ATOM 17 CG LYS A 2 -17.405 0.983 65.741 1.00 37.84 C +ATOM 18 CD LYS A 2 -18.059 0.030 64.751 1.00 38.53 C +ATOM 19 CE LYS A 2 -19.133 0.710 63.934 1.00 38.66 C +ATOM 20 NZ LYS A 2 -19.666 -0.193 62.877 1.00 39.99 N +ATOM 21 N PRO A 3 -15.531 3.275 67.383 1.00 33.16 N +ATOM 22 CA PRO A 3 -14.701 4.365 66.866 1.00 31.41 C +ATOM 23 C PRO A 3 -14.880 4.560 65.358 1.00 31.27 C +ATOM 24 O PRO A 3 -15.264 3.634 64.632 1.00 29.16 O +ATOM 25 CB PRO A 3 -13.288 3.930 67.247 1.00 29.50 C +ATOM 26 CG PRO A 3 -13.377 2.438 67.184 1.00 31.44 C +ATOM 27 CD PRO A 3 -14.698 2.157 67.860 1.00 31.81 C +ATOM 28 N ILE A 4 -14.616 5.778 64.900 1.00 29.02 N +ATOM 29 CA ILE A 4 -14.743 6.104 63.492 1.00 26.17 C +ATOM 30 C ILE A 4 -13.631 7.042 63.057 1.00 25.84 C +ATOM 31 O ILE A 4 -13.442 8.124 63.620 1.00 23.05 O +ATOM 32 CB ILE A 4 -16.121 6.747 63.175 1.00 24.43 C +ATOM 33 CG1 ILE A 4 -16.103 7.333 61.758 1.00 24.23 C +ATOM 34 CG2 ILE A 4 -16.467 7.797 64.218 1.00 23.33 C +ATOM 35 CD1 ILE A 4 -17.457 7.742 61.226 1.00 20.93 C +ATOM 36 N ILE A 5 -12.881 6.598 62.058 1.00 25.18 N +ATOM 37 CA ILE A 5 -11.783 7.377 61.521 1.00 25.51 C +ATOM 38 C ILE A 5 -12.128 7.741 60.086 1.00 23.92 C +ATOM 39 O ILE A 5 -12.292 6.869 59.226 1.00 22.98 O +ATOM 40 CB ILE A 5 -10.450 6.586 61.547 1.00 24.88 C +ATOM 41 CG1 ILE A 5 -9.926 6.475 62.980 1.00 28.99 C +ATOM 42 CG2 ILE A 5 -9.406 7.294 60.701 1.00 25.91 C +ATOM 43 CD1 ILE A 5 -10.664 5.486 63.845 1.00 30.90 C +ATOM 44 N ALA A 6 -12.241 9.035 59.831 1.00 21.21 N +ATOM 45 CA ALA A 6 -12.578 9.496 58.497 1.00 20.48 C +ATOM 46 C ALA A 6 -11.447 10.309 57.902 1.00 19.95 C +ATOM 47 O ALA A 6 -10.911 11.219 58.534 1.00 21.70 O +ATOM 48 CB ALA A 6 -13.857 10.329 58.537 1.00 20.07 C +ATOM 49 N GLY A 7 -11.078 9.958 56.681 1.00 19.52 N +ATOM 50 CA GLY A 7 -10.027 10.683 56.005 1.00 19.90 C +ATOM 51 C GLY A 7 -10.657 11.712 55.088 1.00 18.57 C +ATOM 52 O GLY A 7 -11.546 11.392 54.298 1.00 19.14 O +ATOM 53 N ASN A 8 -10.216 12.956 55.212 1.00 17.41 N +ATOM 54 CA ASN A 8 -10.720 14.036 54.376 1.00 17.38 C +ATOM 55 C ASN A 8 -9.598 14.452 53.425 1.00 16.22 C +ATOM 56 O ASN A 8 -8.709 15.229 53.778 1.00 14.80 O +ATOM 57 CB ASN A 8 -11.170 15.210 55.255 1.00 16.40 C +ATOM 58 CG ASN A 8 -11.548 16.433 54.448 1.00 17.25 C +ATOM 59 OD1 ASN A 8 -11.883 16.330 53.263 1.00 13.45 O +ATOM 60 ND2 ASN A 8 -11.508 17.602 55.088 1.00 15.83 N +ATOM 61 N TRP A 9 -9.636 13.902 52.218 1.00 16.40 N +ATOM 62 CA TRP A 9 -8.614 14.186 51.221 1.00 18.45 C +ATOM 63 C TRP A 9 -8.620 15.631 50.756 1.00 17.94 C +ATOM 64 O TRP A 9 -7.653 16.094 50.145 1.00 18.36 O +ATOM 65 CB TRP A 9 -8.806 13.297 49.993 1.00 19.50 C +ATOM 66 CG TRP A 9 -8.509 11.859 50.205 1.00 20.77 C +ATOM 67 CD1 TRP A 9 -7.899 11.293 51.285 1.00 22.64 C +ATOM 68 CD2 TRP A 9 -8.754 10.798 49.278 1.00 20.87 C +ATOM 69 NE1 TRP A 9 -7.746 9.941 51.088 1.00 22.59 N +ATOM 70 CE2 TRP A 9 -8.263 9.611 49.863 1.00 23.03 C +ATOM 71 CE3 TRP A 9 -9.341 10.735 48.009 1.00 21.07 C +ATOM 72 CZ2 TRP A 9 -8.338 8.373 49.220 1.00 21.48 C +ATOM 73 CZ3 TRP A 9 -9.415 9.505 47.368 1.00 22.84 C +ATOM 74 CH2 TRP A 9 -8.917 8.341 47.978 1.00 23.76 C +ATOM 75 N LYS A 10 -9.714 16.330 51.040 1.00 17.16 N +ATOM 76 CA LYS A 10 -9.886 17.709 50.613 1.00 15.50 C +ATOM 77 C LYS A 10 -9.702 17.746 49.101 1.00 15.79 C +ATOM 78 O LYS A 10 -10.027 16.777 48.415 1.00 16.35 O +ATOM 79 CB LYS A 10 -8.887 18.627 51.315 1.00 17.93 C +ATOM 80 CG LYS A 10 -9.014 18.561 52.821 1.00 20.00 C +ATOM 81 CD LYS A 10 -8.245 19.647 53.530 1.00 22.16 C +ATOM 82 CE LYS A 10 -8.423 19.498 55.033 1.00 24.56 C +ATOM 83 NZ LYS A 10 -7.730 20.558 55.803 1.00 25.54 N +ATOM 84 N MET A 11 -9.176 18.844 48.574 1.00 16.57 N +ATOM 85 CA MET A 11 -9.004 18.952 47.132 1.00 16.68 C +ATOM 86 C MET A 11 -7.659 18.407 46.684 1.00 17.60 C +ATOM 87 O MET A 11 -6.769 19.166 46.295 1.00 16.01 O +ATOM 88 CB MET A 11 -9.153 20.407 46.699 1.00 17.76 C +ATOM 89 CG MET A 11 -9.168 20.595 45.197 1.00 16.51 C +ATOM 90 SD MET A 11 -9.692 22.251 44.779 1.00 18.38 S +ATOM 91 CE MET A 11 -8.119 23.157 44.946 1.00 11.43 C +ATOM 92 N ASN A 12 -7.526 17.083 46.735 1.00 16.79 N +ATOM 93 CA ASN A 12 -6.286 16.425 46.358 1.00 17.58 C +ATOM 94 C ASN A 12 -6.508 15.187 45.523 1.00 19.28 C +ATOM 95 O ASN A 12 -7.575 14.569 45.567 1.00 21.00 O +ATOM 96 CB ASN A 12 -5.496 16.024 47.607 1.00 16.09 C +ATOM 97 CG ASN A 12 -4.888 17.214 48.322 1.00 18.56 C +ATOM 98 OD1 ASN A 12 -3.979 17.853 47.808 1.00 22.18 O +ATOM 99 ND2 ASN A 12 -5.390 17.514 49.514 1.00 18.09 N +ATOM 100 N GLY A 13 -5.479 14.832 44.764 1.00 21.32 N +ATOM 101 CA GLY A 13 -5.521 13.640 43.942 1.00 22.71 C +ATOM 102 C GLY A 13 -6.109 13.754 42.553 1.00 24.14 C +ATOM 103 O GLY A 13 -6.688 14.769 42.168 1.00 24.18 O +ATOM 104 N THR A 14 -5.923 12.679 41.799 1.00 24.46 N +ATOM 105 CA THR A 14 -6.437 12.544 40.446 1.00 25.16 C +ATOM 106 C THR A 14 -7.222 11.244 40.515 1.00 22.75 C +ATOM 107 O THR A 14 -7.046 10.470 41.452 1.00 23.36 O +ATOM 108 CB THR A 14 -5.299 12.399 39.420 1.00 25.05 C +ATOM 109 OG1 THR A 14 -4.375 11.394 39.863 1.00 27.17 O +ATOM 110 CG2 THR A 14 -4.573 13.714 39.256 1.00 28.07 C +ATOM 111 N LEU A 15 -8.080 10.999 39.538 1.00 22.31 N +ATOM 112 CA LEU A 15 -8.885 9.788 39.548 1.00 22.39 C +ATOM 113 C LEU A 15 -8.059 8.512 39.718 1.00 22.52 C +ATOM 114 O LEU A 15 -8.357 7.679 40.572 1.00 21.27 O +ATOM 115 CB LEU A 15 -9.716 9.709 38.266 1.00 20.85 C +ATOM 116 CG LEU A 15 -10.652 8.502 38.144 1.00 22.44 C +ATOM 117 CD1 LEU A 15 -11.470 8.336 39.412 1.00 22.97 C +ATOM 118 CD2 LEU A 15 -11.558 8.680 36.949 1.00 22.69 C +ATOM 119 N ALA A 16 -7.016 8.364 38.910 1.00 22.83 N +ATOM 120 CA ALA A 16 -6.170 7.178 38.974 1.00 23.92 C +ATOM 121 C ALA A 16 -5.598 6.928 40.365 1.00 24.69 C +ATOM 122 O ALA A 16 -5.694 5.821 40.893 1.00 27.37 O +ATOM 123 CB ALA A 16 -5.038 7.289 37.956 1.00 20.82 C +ATOM 124 N GLU A 17 -4.998 7.951 40.959 1.00 25.70 N +ATOM 125 CA GLU A 17 -4.411 7.806 42.286 1.00 26.35 C +ATOM 126 C GLU A 17 -5.460 7.427 43.315 1.00 22.55 C +ATOM 127 O GLU A 17 -5.218 6.592 44.186 1.00 24.00 O +ATOM 128 CB GLU A 17 -3.743 9.108 42.724 1.00 29.28 C +ATOM 129 CG GLU A 17 -2.696 9.624 41.767 1.00 38.45 C +ATOM 130 CD GLU A 17 -1.990 10.848 42.310 1.00 42.89 C +ATOM 131 OE1 GLU A 17 -1.242 10.711 43.304 1.00 46.22 O +ATOM 132 OE2 GLU A 17 -2.192 11.946 41.752 1.00 46.48 O +ATOM 133 N ALA A 18 -6.621 8.061 43.214 1.00 19.05 N +ATOM 134 CA ALA A 18 -7.721 7.813 44.134 1.00 18.43 C +ATOM 135 C ALA A 18 -8.173 6.355 44.065 1.00 17.33 C +ATOM 136 O ALA A 18 -8.450 5.734 45.088 1.00 16.82 O +ATOM 137 CB ALA A 18 -8.893 8.755 43.809 1.00 18.91 C +ATOM 138 N VAL A 19 -8.247 5.820 42.854 1.00 17.95 N +ATOM 139 CA VAL A 19 -8.658 4.439 42.658 1.00 21.33 C +ATOM 140 C VAL A 19 -7.606 3.486 43.217 1.00 22.45 C +ATOM 141 O VAL A 19 -7.935 2.493 43.871 1.00 22.94 O +ATOM 142 CB VAL A 19 -8.888 4.141 41.151 1.00 21.41 C +ATOM 143 CG1 VAL A 19 -8.903 2.634 40.902 1.00 20.06 C +ATOM 144 CG2 VAL A 19 -10.220 4.751 40.707 1.00 19.05 C +ATOM 145 N GLN A 20 -6.341 3.798 42.962 1.00 22.88 N +ATOM 146 CA GLN A 20 -5.245 2.963 43.433 1.00 23.55 C +ATOM 147 C GLN A 20 -5.269 2.952 44.959 1.00 22.46 C +ATOM 148 O GLN A 20 -5.084 1.907 45.596 1.00 20.35 O +ATOM 149 CB GLN A 20 -3.912 3.510 42.913 1.00 23.68 C +ATOM 150 CG GLN A 20 -2.738 2.555 43.055 1.00 28.64 C +ATOM 151 CD GLN A 20 -3.058 1.168 42.523 1.00 32.81 C +ATOM 152 OE1 GLN A 20 -3.493 0.286 43.268 1.00 35.78 O +ATOM 153 NE2 GLN A 20 -2.866 0.974 41.224 1.00 35.61 N +ATOM 154 N PHE A 21 -5.523 4.125 45.531 1.00 19.15 N +ATOM 155 CA PHE A 21 -5.590 4.287 46.975 1.00 20.17 C +ATOM 156 C PHE A 21 -6.629 3.345 47.585 1.00 21.31 C +ATOM 157 O PHE A 21 -6.352 2.648 48.565 1.00 22.22 O +ATOM 158 CB PHE A 21 -5.942 5.741 47.317 1.00 18.77 C +ATOM 159 CG PHE A 21 -6.020 6.025 48.795 1.00 18.74 C +ATOM 160 CD1 PHE A 21 -6.965 5.390 49.597 1.00 18.51 C +ATOM 161 CD2 PHE A 21 -5.155 6.939 49.383 1.00 19.04 C +ATOM 162 CE1 PHE A 21 -7.046 5.665 50.965 1.00 21.46 C +ATOM 163 CE2 PHE A 21 -5.229 7.220 50.748 1.00 19.16 C +ATOM 164 CZ PHE A 21 -6.175 6.583 51.538 1.00 19.82 C +ATOM 165 N VAL A 22 -7.829 3.335 47.014 1.00 20.57 N +ATOM 166 CA VAL A 22 -8.893 2.481 47.526 1.00 22.01 C +ATOM 167 C VAL A 22 -8.518 1.015 47.359 1.00 22.56 C +ATOM 168 O VAL A 22 -8.663 0.215 48.279 1.00 22.73 O +ATOM 169 CB VAL A 22 -10.228 2.758 46.798 1.00 20.39 C +ATOM 170 CG1 VAL A 22 -11.246 1.676 47.127 1.00 18.89 C +ATOM 171 CG2 VAL A 22 -10.759 4.113 47.215 1.00 21.26 C +ATOM 172 N GLU A 23 -8.031 0.681 46.172 1.00 23.61 N +ATOM 173 CA GLU A 23 -7.624 -0.674 45.852 1.00 24.49 C +ATOM 174 C GLU A 23 -6.544 -1.176 46.815 1.00 25.39 C +ATOM 175 O GLU A 23 -6.575 -2.332 47.240 1.00 27.32 O +ATOM 176 CB GLU A 23 -7.110 -0.714 44.410 1.00 26.74 C +ATOM 177 CG GLU A 23 -7.620 -1.882 43.596 1.00 31.95 C +ATOM 178 CD GLU A 23 -9.134 -1.974 43.588 1.00 34.10 C +ATOM 179 OE1 GLU A 23 -9.793 -1.044 43.081 1.00 36.75 O +ATOM 180 OE2 GLU A 23 -9.665 -2.979 44.094 1.00 35.75 O +ATOM 181 N ASP A 24 -5.599 -0.311 47.175 1.00 23.72 N +ATOM 182 CA ASP A 24 -4.526 -0.714 48.074 1.00 24.06 C +ATOM 183 C ASP A 24 -4.989 -0.890 49.507 1.00 24.61 C +ATOM 184 O ASP A 24 -4.445 -1.707 50.251 1.00 27.81 O +ATOM 185 CB ASP A 24 -3.391 0.316 48.088 1.00 25.30 C +ATOM 186 CG ASP A 24 -2.714 0.466 46.752 1.00 27.95 C +ATOM 187 OD1 ASP A 24 -2.658 -0.522 45.992 1.00 28.99 O +ATOM 188 OD2 ASP A 24 -2.218 1.577 46.470 1.00 33.54 O +ATOM 189 N VAL A 25 -6.005 -0.129 49.884 1.00 23.17 N +ATOM 190 CA VAL A 25 -6.509 -0.131 51.249 1.00 22.97 C +ATOM 191 C VAL A 25 -7.787 -0.903 51.572 1.00 21.62 C +ATOM 192 O VAL A 25 -7.901 -1.488 52.648 1.00 22.32 O +ATOM 193 CB VAL A 25 -6.720 1.339 51.712 1.00 24.84 C +ATOM 194 CG1 VAL A 25 -7.475 1.379 53.020 1.00 26.63 C +ATOM 195 CG2 VAL A 25 -5.373 2.042 51.847 1.00 25.63 C +ATOM 196 N LYS A 26 -8.746 -0.897 50.655 1.00 20.98 N +ATOM 197 CA LYS A 26 -10.039 -1.527 50.909 1.00 21.65 C +ATOM 198 C LYS A 26 -10.046 -2.898 51.575 1.00 20.96 C +ATOM 199 O LYS A 26 -10.862 -3.154 52.460 1.00 21.22 O +ATOM 200 CB LYS A 26 -10.870 -1.577 49.620 1.00 20.17 C +ATOM 201 CG LYS A 26 -10.467 -2.633 48.622 1.00 17.61 C +ATOM 202 CD LYS A 26 -11.300 -2.461 47.364 1.00 20.54 C +ATOM 203 CE LYS A 26 -11.178 -3.641 46.421 1.00 17.91 C +ATOM 204 NZ LYS A 26 -11.955 -3.395 45.182 1.00 19.06 N +ATOM 205 N GLY A 27 -9.138 -3.775 51.170 1.00 21.16 N +ATOM 206 CA GLY A 27 -9.116 -5.100 51.752 1.00 21.24 C +ATOM 207 C GLY A 27 -8.306 -5.256 53.020 1.00 22.09 C +ATOM 208 O GLY A 27 -8.289 -6.339 53.604 1.00 23.68 O +ATOM 209 N HIS A 28 -7.643 -4.195 53.464 1.00 22.45 N +ATOM 210 CA HIS A 28 -6.821 -4.293 54.662 1.00 25.16 C +ATOM 211 C HIS A 28 -7.294 -3.412 55.794 1.00 26.30 C +ATOM 212 O HIS A 28 -6.630 -3.267 56.815 1.00 26.50 O +ATOM 213 CB HIS A 28 -5.365 -3.997 54.312 1.00 23.58 C +ATOM 214 CG HIS A 28 -4.849 -4.856 53.206 1.00 26.37 C +ATOM 215 ND1 HIS A 28 -4.985 -4.517 51.878 1.00 31.22 N +ATOM 216 CD2 HIS A 28 -4.314 -6.100 53.224 1.00 29.05 C +ATOM 217 CE1 HIS A 28 -4.561 -5.515 51.124 1.00 30.68 C +ATOM 218 NE2 HIS A 28 -4.151 -6.489 51.916 1.00 31.85 N +ATOM 219 N VAL A 29 -8.460 -2.825 55.599 1.00 28.37 N +ATOM 220 CA VAL A 29 -9.059 -1.980 56.609 1.00 29.76 C +ATOM 221 C VAL A 29 -9.625 -2.916 57.680 1.00 31.09 C +ATOM 222 O VAL A 29 -10.011 -4.049 57.379 1.00 32.52 O +ATOM 223 CB VAL A 29 -10.171 -1.116 55.965 1.00 30.58 C +ATOM 224 CG1 VAL A 29 -11.315 -0.911 56.925 1.00 31.39 C +ATOM 225 CG2 VAL A 29 -9.585 0.222 55.531 1.00 23.89 C +ATOM 226 N PRO A 30 -9.660 -2.467 58.945 1.00 31.39 N +ATOM 227 CA PRO A 30 -10.185 -3.286 60.042 1.00 31.63 C +ATOM 228 C PRO A 30 -11.638 -3.681 59.789 1.00 32.29 C +ATOM 229 O PRO A 30 -12.304 -3.108 58.927 1.00 31.39 O +ATOM 230 CB PRO A 30 -10.058 -2.364 61.256 1.00 31.55 C +ATOM 231 CG PRO A 30 -8.909 -1.482 60.903 1.00 31.00 C +ATOM 232 CD PRO A 30 -9.163 -1.177 59.451 1.00 31.31 C +ATOM 233 N PRO A 31 -12.144 -4.675 60.534 1.00 32.87 N +ATOM 234 CA PRO A 31 -13.531 -5.124 60.372 1.00 34.20 C +ATOM 235 C PRO A 31 -14.481 -3.977 60.712 1.00 34.53 C +ATOM 236 O PRO A 31 -14.231 -3.222 61.647 1.00 34.29 O +ATOM 237 CB PRO A 31 -13.644 -6.270 61.376 1.00 33.57 C +ATOM 238 CG PRO A 31 -12.249 -6.806 61.439 1.00 34.85 C +ATOM 239 CD PRO A 31 -11.414 -5.548 61.468 1.00 34.26 C +ATOM 240 N ALA A 32 -15.569 -3.856 59.960 1.00 35.63 N +ATOM 241 CA ALA A 32 -16.538 -2.790 60.186 1.00 36.76 C +ATOM 242 C ALA A 32 -17.150 -2.792 61.586 1.00 38.81 C +ATOM 243 O ALA A 32 -17.439 -1.730 62.138 1.00 39.84 O +ATOM 244 CB ALA A 32 -17.640 -2.859 59.137 1.00 34.18 C +ATOM 245 N ASP A 33 -17.359 -3.970 62.166 1.00 41.37 N +ATOM 246 CA ASP A 33 -17.949 -4.028 63.502 1.00 42.89 C +ATOM 247 C ASP A 33 -16.977 -3.515 64.556 1.00 41.25 C +ATOM 248 O ASP A 33 -17.365 -3.220 65.683 1.00 42.54 O +ATOM 249 CB ASP A 33 -18.403 -5.455 63.834 1.00 45.64 C +ATOM 250 CG ASP A 33 -17.354 -6.492 63.508 1.00 50.83 C +ATOM 251 OD1 ASP A 33 -16.246 -6.412 64.077 1.00 52.60 O +ATOM 252 OD2 ASP A 33 -17.640 -7.388 62.681 1.00 52.77 O +ATOM 253 N GLU A 34 -15.711 -3.395 64.182 1.00 40.12 N +ATOM 254 CA GLU A 34 -14.697 -2.899 65.097 1.00 38.64 C +ATOM 255 C GLU A 34 -14.463 -1.403 64.927 1.00 38.83 C +ATOM 256 O GLU A 34 -14.472 -0.651 65.903 1.00 38.87 O +ATOM 257 CB GLU A 34 -13.381 -3.631 64.874 1.00 38.42 C +ATOM 258 CG GLU A 34 -13.236 -4.903 65.663 1.00 41.21 C +ATOM 259 CD GLU A 34 -11.884 -5.539 65.452 1.00 41.98 C +ATOM 260 OE1 GLU A 34 -10.870 -4.822 65.589 1.00 43.05 O +ATOM 261 OE2 GLU A 34 -11.837 -6.750 65.149 1.00 44.04 O +ATOM 262 N VAL A 35 -14.250 -0.981 63.683 1.00 37.23 N +ATOM 263 CA VAL A 35 -13.994 0.423 63.375 1.00 36.23 C +ATOM 264 C VAL A 35 -14.634 0.853 62.063 1.00 35.11 C +ATOM 265 O VAL A 35 -14.652 0.105 61.087 1.00 35.75 O +ATOM 266 CB VAL A 35 -12.477 0.712 63.250 1.00 35.79 C +ATOM 267 CG1 VAL A 35 -12.250 2.191 62.962 1.00 32.71 C +ATOM 268 CG2 VAL A 35 -11.756 0.298 64.515 1.00 38.79 C +ATOM 269 N ILE A 36 -15.159 2.067 62.044 1.00 31.96 N +ATOM 270 CA ILE A 36 -15.753 2.591 60.832 1.00 29.22 C +ATOM 271 C ILE A 36 -14.656 3.360 60.109 1.00 28.40 C +ATOM 272 O ILE A 36 -14.163 4.381 60.603 1.00 27.54 O +ATOM 273 CB ILE A 36 -16.931 3.523 61.145 1.00 31.03 C +ATOM 274 CG1 ILE A 36 -18.154 2.695 61.539 1.00 26.60 C +ATOM 275 CG2 ILE A 36 -17.242 4.384 59.940 1.00 35.76 C +ATOM 276 CD1 ILE A 36 -19.289 3.515 62.035 1.00 26.87 C +ATOM 277 N SER A 37 -14.258 2.842 58.949 1.00 25.62 N +ATOM 278 CA SER A 37 -13.214 3.458 58.144 1.00 23.24 C +ATOM 279 C SER A 37 -13.857 4.211 56.996 1.00 21.44 C +ATOM 280 O SER A 37 -14.521 3.619 56.143 1.00 19.36 O +ATOM 281 CB SER A 37 -12.268 2.389 57.608 1.00 24.48 C +ATOM 282 OG SER A 37 -11.746 1.617 58.672 1.00 25.64 O +ATOM 283 N VAL A 38 -13.648 5.521 56.971 1.00 21.11 N +ATOM 284 CA VAL A 38 -14.248 6.348 55.943 1.00 20.16 C +ATOM 285 C VAL A 38 -13.261 7.193 55.164 1.00 20.57 C +ATOM 286 O VAL A 38 -12.309 7.741 55.724 1.00 21.26 O +ATOM 287 CB VAL A 38 -15.299 7.293 56.556 1.00 21.74 C +ATOM 288 CG1 VAL A 38 -16.010 8.073 55.453 1.00 19.16 C +ATOM 289 CG2 VAL A 38 -16.291 6.490 57.395 1.00 19.51 C +ATOM 290 N VAL A 39 -13.511 7.293 53.862 1.00 19.83 N +ATOM 291 CA VAL A 39 -12.696 8.096 52.966 1.00 19.82 C +ATOM 292 C VAL A 39 -13.597 9.100 52.258 1.00 17.71 C +ATOM 293 O VAL A 39 -14.501 8.720 51.519 1.00 18.82 O +ATOM 294 CB VAL A 39 -11.987 7.229 51.900 1.00 22.66 C +ATOM 295 CG1 VAL A 39 -11.490 8.107 50.764 1.00 24.94 C +ATOM 296 CG2 VAL A 39 -10.809 6.504 52.527 1.00 24.65 C +ATOM 297 N CYS A 40 -13.349 10.381 52.498 1.00 16.17 N +ATOM 298 CA CYS A 40 -14.123 11.441 51.873 1.00 16.60 C +ATOM 299 C CYS A 40 -13.276 12.042 50.757 1.00 16.32 C +ATOM 300 O CYS A 40 -12.316 12.771 51.002 1.00 15.35 O +ATOM 301 CB CYS A 40 -14.492 12.490 52.915 1.00 17.95 C +ATOM 302 SG CYS A 40 -15.330 11.749 54.334 1.00 19.69 S +ATOM 303 N ALA A 41 -13.642 11.713 49.524 1.00 17.48 N +ATOM 304 CA ALA A 41 -12.907 12.167 48.354 1.00 16.66 C +ATOM 305 C ALA A 41 -13.638 13.224 47.542 1.00 16.43 C +ATOM 306 O ALA A 41 -14.827 13.462 47.738 1.00 18.00 O +ATOM 307 CB ALA A 41 -12.599 10.966 47.467 1.00 13.52 C +ATOM 308 N PRO A 42 -12.920 13.888 46.624 1.00 17.15 N +ATOM 309 CA PRO A 42 -13.512 14.920 45.770 1.00 18.23 C +ATOM 310 C PRO A 42 -14.688 14.320 44.996 1.00 18.87 C +ATOM 311 O PRO A 42 -14.671 13.135 44.648 1.00 19.12 O +ATOM 312 CB PRO A 42 -12.357 15.302 44.845 1.00 17.37 C +ATOM 313 CG PRO A 42 -11.163 15.148 45.741 1.00 17.75 C +ATOM 314 CD PRO A 42 -11.456 13.832 46.441 1.00 16.82 C +ATOM 315 N PHE A 43 -15.699 15.137 44.723 1.00 17.22 N +ATOM 316 CA PHE A 43 -16.880 14.682 44.002 1.00 19.20 C +ATOM 317 C PHE A 43 -16.559 13.876 42.749 1.00 19.13 C +ATOM 318 O PHE A 43 -17.186 12.854 42.482 1.00 18.46 O +ATOM 319 CB PHE A 43 -17.751 15.873 43.600 1.00 20.68 C +ATOM 320 CG PHE A 43 -18.395 16.575 44.751 1.00 19.37 C +ATOM 321 CD1 PHE A 43 -19.191 15.879 45.647 1.00 21.38 C +ATOM 322 CD2 PHE A 43 -18.242 17.946 44.913 1.00 20.76 C +ATOM 323 CE1 PHE A 43 -19.835 16.538 46.689 1.00 22.29 C +ATOM 324 CE2 PHE A 43 -18.880 18.615 45.949 1.00 22.32 C +ATOM 325 CZ PHE A 43 -19.679 17.909 46.839 1.00 21.37 C +ATOM 326 N LEU A 44 -15.591 14.359 41.980 1.00 19.42 N +ATOM 327 CA LEU A 44 -15.183 13.717 40.739 1.00 20.24 C +ATOM 328 C LEU A 44 -14.858 12.233 40.846 1.00 20.66 C +ATOM 329 O LEU A 44 -15.139 11.469 39.923 1.00 21.48 O +ATOM 330 CB LEU A 44 -13.966 14.444 40.161 1.00 22.37 C +ATOM 331 CG LEU A 44 -14.157 15.506 39.074 1.00 26.24 C +ATOM 332 CD1 LEU A 44 -15.362 16.379 39.372 1.00 27.93 C +ATOM 333 CD2 LEU A 44 -12.882 16.343 38.976 1.00 24.96 C +ATOM 334 N PHE A 45 -14.281 11.817 41.969 1.00 20.02 N +ATOM 335 CA PHE A 45 -13.874 10.417 42.130 1.00 19.73 C +ATOM 336 C PHE A 45 -14.862 9.455 42.780 1.00 19.04 C +ATOM 337 O PHE A 45 -14.689 8.241 42.687 1.00 19.63 O +ATOM 338 CB PHE A 45 -12.569 10.343 42.926 1.00 17.23 C +ATOM 339 CG PHE A 45 -11.562 11.391 42.554 1.00 18.38 C +ATOM 340 CD1 PHE A 45 -11.442 11.831 41.241 1.00 18.89 C +ATOM 341 CD2 PHE A 45 -10.705 11.912 43.516 1.00 17.30 C +ATOM 342 CE1 PHE A 45 -10.480 12.774 40.890 1.00 21.13 C +ATOM 343 CE2 PHE A 45 -9.736 12.855 43.174 1.00 20.58 C +ATOM 344 CZ PHE A 45 -9.625 13.287 41.862 1.00 17.97 C +ATOM 345 N LEU A 46 -15.885 9.987 43.437 1.00 18.07 N +ATOM 346 CA LEU A 46 -16.846 9.156 44.147 1.00 19.99 C +ATOM 347 C LEU A 46 -17.369 7.936 43.401 1.00 21.28 C +ATOM 348 O LEU A 46 -17.313 6.818 43.913 1.00 20.81 O +ATOM 349 CB LEU A 46 -18.002 10.024 44.650 1.00 19.65 C +ATOM 350 CG LEU A 46 -17.527 11.104 45.637 1.00 21.02 C +ATOM 351 CD1 LEU A 46 -18.695 11.961 46.105 1.00 19.91 C +ATOM 352 CD2 LEU A 46 -16.843 10.439 46.829 1.00 19.84 C +ATOM 353 N ASP A 47 -17.868 8.147 42.192 1.00 24.15 N +ATOM 354 CA ASP A 47 -18.404 7.058 41.386 1.00 24.40 C +ATOM 355 C ASP A 47 -17.506 5.812 41.363 1.00 24.98 C +ATOM 356 O ASP A 47 -17.910 4.734 41.814 1.00 25.48 O +ATOM 357 CB ASP A 47 -18.648 7.557 39.962 1.00 26.18 C +ATOM 358 CG ASP A 47 -19.300 6.514 39.086 1.00 26.96 C +ATOM 359 OD1 ASP A 47 -19.927 5.585 39.634 1.00 27.30 O +ATOM 360 OD2 ASP A 47 -19.200 6.635 37.850 1.00 29.05 O +ATOM 361 N ARG A 48 -16.291 5.959 40.846 1.00 23.41 N +ATOM 362 CA ARG A 48 -15.364 4.837 40.764 1.00 22.24 C +ATOM 363 C ARG A 48 -14.975 4.287 42.118 1.00 21.78 C +ATOM 364 O ARG A 48 -14.768 3.083 42.271 1.00 25.06 O +ATOM 365 CB ARG A 48 -14.101 5.233 40.010 1.00 22.27 C +ATOM 366 CG ARG A 48 -14.372 5.621 38.586 1.00 27.56 C +ATOM 367 CD ARG A 48 -13.211 5.268 37.689 1.00 28.13 C +ATOM 368 NE ARG A 48 -13.370 5.856 36.364 1.00 27.94 N +ATOM 369 CZ ARG A 48 -12.555 5.625 35.342 1.00 31.41 C +ATOM 370 NH1 ARG A 48 -11.518 4.807 35.486 1.00 30.64 N +ATOM 371 NH2 ARG A 48 -12.762 6.231 34.182 1.00 31.35 N +ATOM 372 N LEU A 49 -14.870 5.168 43.102 1.00 19.39 N +ATOM 373 CA LEU A 49 -14.505 4.743 44.440 1.00 18.85 C +ATOM 374 C LEU A 49 -15.580 3.868 45.046 1.00 17.77 C +ATOM 375 O LEU A 49 -15.283 2.834 45.641 1.00 20.48 O +ATOM 376 CB LEU A 49 -14.240 5.964 45.330 1.00 18.53 C +ATOM 377 CG LEU A 49 -12.777 6.427 45.403 1.00 20.22 C +ATOM 378 CD1 LEU A 49 -12.072 6.238 44.065 1.00 14.94 C +ATOM 379 CD2 LEU A 49 -12.739 7.879 45.842 1.00 18.38 C +ATOM 380 N VAL A 50 -16.832 4.280 44.899 1.00 18.51 N +ATOM 381 CA VAL A 50 -17.935 3.505 45.443 1.00 19.63 C +ATOM 382 C VAL A 50 -17.937 2.108 44.834 1.00 19.91 C +ATOM 383 O VAL A 50 -18.083 1.118 45.548 1.00 19.68 O +ATOM 384 CB VAL A 50 -19.302 4.189 45.176 1.00 20.76 C +ATOM 385 CG1 VAL A 50 -20.442 3.221 45.479 1.00 17.61 C +ATOM 386 CG2 VAL A 50 -19.428 5.437 46.036 1.00 15.89 C +ATOM 387 N GLN A 51 -17.762 2.036 43.517 1.00 21.46 N +ATOM 388 CA GLN A 51 -17.739 0.757 42.815 1.00 23.66 C +ATOM 389 C GLN A 51 -16.579 -0.109 43.293 1.00 22.47 C +ATOM 390 O GLN A 51 -16.741 -1.307 43.518 1.00 25.49 O +ATOM 391 CB GLN A 51 -17.603 0.966 41.306 1.00 24.74 C +ATOM 392 CG GLN A 51 -18.671 1.840 40.691 1.00 33.26 C +ATOM 393 CD GLN A 51 -18.495 1.990 39.191 1.00 39.55 C +ATOM 394 OE1 GLN A 51 -18.655 3.084 38.640 1.00 42.81 O +ATOM 395 NE2 GLN A 51 -18.169 0.885 38.518 1.00 41.57 N +ATOM 396 N ALA A 52 -15.411 0.503 43.445 1.00 20.31 N +ATOM 397 CA ALA A 52 -14.226 -0.218 43.880 1.00 20.31 C +ATOM 398 C ALA A 52 -14.310 -0.680 45.327 1.00 21.92 C +ATOM 399 O ALA A 52 -13.863 -1.778 45.656 1.00 23.69 O +ATOM 400 CB ALA A 52 -12.995 0.647 43.688 1.00 19.58 C +ATOM 401 N ALA A 53 -14.894 0.146 46.189 1.00 21.20 N +ATOM 402 CA ALA A 53 -14.999 -0.198 47.605 1.00 21.83 C +ATOM 403 C ALA A 53 -16.180 -1.102 47.927 1.00 22.14 C +ATOM 404 O ALA A 53 -16.281 -1.639 49.029 1.00 20.09 O +ATOM 405 CB ALA A 53 -15.074 1.075 48.446 1.00 19.00 C +ATOM 406 N ASP A 54 -17.073 -1.281 46.966 1.00 24.04 N +ATOM 407 CA ASP A 54 -18.236 -2.120 47.204 1.00 23.69 C +ATOM 408 C ASP A 54 -17.845 -3.509 47.707 1.00 24.12 C +ATOM 409 O ASP A 54 -16.931 -4.144 47.175 1.00 22.58 O +ATOM 410 CB ASP A 54 -19.060 -2.259 45.929 1.00 23.11 C +ATOM 411 CG ASP A 54 -20.347 -3.015 46.161 1.00 25.48 C +ATOM 412 OD1 ASP A 54 -21.177 -2.524 46.954 1.00 23.87 O +ATOM 413 OD2 ASP A 54 -20.529 -4.097 45.562 1.00 24.35 O +ATOM 414 N GLY A 55 -18.540 -3.971 48.742 1.00 24.23 N +ATOM 415 CA GLY A 55 -18.266 -5.285 49.292 1.00 22.10 C +ATOM 416 C GLY A 55 -17.150 -5.335 50.314 1.00 21.44 C +ATOM 417 O GLY A 55 -16.760 -6.418 50.751 1.00 23.54 O +ATOM 418 N THR A 56 -16.630 -4.174 50.698 1.00 21.05 N +ATOM 419 CA THR A 56 -15.551 -4.116 51.679 1.00 20.47 C +ATOM 420 C THR A 56 -15.992 -3.256 52.854 1.00 21.57 C +ATOM 421 O THR A 56 -17.094 -2.717 52.849 1.00 21.01 O +ATOM 422 CB THR A 56 -14.280 -3.503 51.071 1.00 20.72 C +ATOM 423 OG1 THR A 56 -14.482 -2.100 50.853 1.00 18.85 O +ATOM 424 CG2 THR A 56 -13.957 -4.170 49.748 1.00 14.84 C +ATOM 425 N ASP A 57 -15.136 -3.124 53.860 1.00 23.28 N +ATOM 426 CA ASP A 57 -15.480 -2.318 55.023 1.00 25.49 C +ATOM 427 C ASP A 57 -15.055 -0.868 54.863 1.00 26.73 C +ATOM 428 O ASP A 57 -15.236 -0.052 55.765 1.00 28.53 O +ATOM 429 CB ASP A 57 -14.841 -2.898 56.281 1.00 27.37 C +ATOM 430 CG ASP A 57 -15.345 -4.288 56.591 1.00 29.90 C +ATOM 431 OD1 ASP A 57 -16.555 -4.524 56.398 1.00 29.42 O +ATOM 432 OD2 ASP A 57 -14.538 -5.135 57.036 1.00 32.02 O +ATOM 433 N LEU A 58 -14.481 -0.543 53.714 1.00 27.49 N +ATOM 434 CA LEU A 58 -14.044 0.821 53.472 1.00 27.14 C +ATOM 435 C LEU A 58 -15.247 1.601 52.965 1.00 26.30 C +ATOM 436 O LEU A 58 -15.777 1.306 51.898 1.00 25.29 O +ATOM 437 CB LEU A 58 -12.909 0.836 52.443 1.00 24.38 C +ATOM 438 CG LEU A 58 -12.146 2.133 52.155 1.00 24.34 C +ATOM 439 CD1 LEU A 58 -12.832 2.903 51.057 1.00 25.51 C +ATOM 440 CD2 LEU A 58 -12.025 2.960 53.429 1.00 22.81 C +ATOM 441 N LYS A 59 -15.698 2.572 53.752 1.00 24.91 N +ATOM 442 CA LYS A 59 -16.834 3.377 53.347 1.00 25.57 C +ATOM 443 C LYS A 59 -16.378 4.663 52.664 1.00 24.54 C +ATOM 444 O LYS A 59 -15.318 5.211 52.971 1.00 24.58 O +ATOM 445 CB LYS A 59 -17.742 3.673 54.547 1.00 27.94 C +ATOM 446 CG LYS A 59 -18.869 2.638 54.721 1.00 32.46 C +ATOM 447 CD LYS A 59 -18.517 1.499 55.671 1.00 34.48 C +ATOM 448 CE LYS A 59 -18.698 1.932 57.141 1.00 42.74 C +ATOM 449 NZ LYS A 59 -18.441 0.847 58.156 1.00 38.64 N +ATOM 450 N ILE A 60 -17.186 5.128 51.720 1.00 23.42 N +ATOM 451 CA ILE A 60 -16.880 6.321 50.953 1.00 22.31 C +ATOM 452 C ILE A 60 -17.766 7.505 51.323 1.00 22.89 C +ATOM 453 O ILE A 60 -18.990 7.377 51.382 1.00 22.94 O +ATOM 454 CB ILE A 60 -17.054 6.050 49.447 1.00 20.73 C +ATOM 455 CG1 ILE A 60 -16.210 4.842 49.028 1.00 20.15 C +ATOM 456 CG2 ILE A 60 -16.680 7.285 48.654 1.00 22.78 C +ATOM 457 CD1 ILE A 60 -14.733 4.953 49.380 1.00 18.29 C +ATOM 458 N GLY A 61 -17.142 8.658 51.558 1.00 20.43 N +ATOM 459 CA GLY A 61 -17.895 9.852 51.895 1.00 18.21 C +ATOM 460 C GLY A 61 -17.625 11.024 50.960 1.00 18.22 C +ATOM 461 O GLY A 61 -16.669 11.020 50.181 1.00 17.17 O +ATOM 462 N ALA A 62 -18.487 12.028 51.025 1.00 17.80 N +ATOM 463 CA ALA A 62 -18.330 13.224 50.214 1.00 18.61 C +ATOM 464 C ALA A 62 -17.807 14.300 51.162 1.00 20.70 C +ATOM 465 O ALA A 62 -17.945 14.179 52.388 1.00 20.99 O +ATOM 466 CB ALA A 62 -19.666 13.642 49.620 1.00 16.83 C +ATOM 467 N GLN A 63 -17.217 15.349 50.601 1.00 19.81 N +ATOM 468 CA GLN A 63 -16.659 16.422 51.411 1.00 19.82 C +ATOM 469 C GLN A 63 -17.651 17.535 51.714 1.00 21.63 C +ATOM 470 O GLN A 63 -17.387 18.402 52.550 1.00 20.45 O +ATOM 471 CB GLN A 63 -15.405 16.969 50.732 1.00 21.09 C +ATOM 472 CG GLN A 63 -14.225 15.999 50.834 1.00 20.47 C +ATOM 473 CD GLN A 63 -13.014 16.434 50.034 1.00 19.79 C +ATOM 474 OE1 GLN A 63 -12.859 17.612 49.711 1.00 19.64 O +ATOM 475 NE2 GLN A 63 -12.136 15.481 49.725 1.00 19.68 N +ATOM 476 N THR A 64 -18.798 17.493 51.040 1.00 20.16 N +ATOM 477 CA THR A 64 -19.859 18.470 51.257 1.00 18.22 C +ATOM 478 C THR A 64 -21.025 18.150 50.330 1.00 19.76 C +ATOM 479 O THR A 64 -20.970 17.199 49.549 1.00 19.16 O +ATOM 480 CB THR A 64 -19.378 19.926 50.979 1.00 16.35 C +ATOM 481 OG1 THR A 64 -20.377 20.855 51.423 1.00 11.96 O +ATOM 482 CG2 THR A 64 -19.132 20.140 49.490 1.00 11.42 C +ATOM 483 N MET A 65 -22.081 18.945 50.433 1.00 16.95 N +ATOM 484 CA MET A 65 -23.254 18.779 49.591 1.00 20.11 C +ATOM 485 C MET A 65 -24.141 19.976 49.840 1.00 18.43 C +ATOM 486 O MET A 65 -23.914 20.737 50.774 1.00 18.11 O +ATOM 487 CB MET A 65 -24.034 17.512 49.952 1.00 20.51 C +ATOM 488 CG MET A 65 -24.575 17.522 51.368 1.00 24.97 C +ATOM 489 SD MET A 65 -25.740 16.199 51.711 1.00 29.59 S +ATOM 490 CE MET A 65 -24.713 14.851 51.554 1.00 34.29 C +ATOM 491 N HIS A 66 -25.141 20.145 48.990 1.00 17.70 N +ATOM 492 CA HIS A 66 -26.090 21.223 49.154 1.00 20.77 C +ATOM 493 C HIS A 66 -27.233 20.607 49.966 1.00 22.45 C +ATOM 494 O HIS A 66 -27.227 19.403 50.229 1.00 21.88 O +ATOM 495 CB HIS A 66 -26.578 21.706 47.791 1.00 21.22 C +ATOM 496 CG HIS A 66 -27.353 22.981 47.854 1.00 24.32 C +ATOM 497 ND1 HIS A 66 -28.725 23.013 47.978 1.00 23.03 N +ATOM 498 CD2 HIS A 66 -26.940 24.271 47.871 1.00 20.83 C +ATOM 499 CE1 HIS A 66 -29.124 24.269 48.069 1.00 22.64 C +ATOM 500 NE2 HIS A 66 -28.061 25.051 48.006 1.00 21.77 N +ATOM 501 N PHE A 67 -28.203 21.411 50.378 1.00 24.52 N +ATOM 502 CA PHE A 67 -29.308 20.870 51.164 1.00 26.28 C +ATOM 503 C PHE A 67 -30.537 20.503 50.335 1.00 25.87 C +ATOM 504 O PHE A 67 -31.353 19.687 50.762 1.00 28.83 O +ATOM 505 CB PHE A 67 -29.689 21.851 52.283 1.00 25.88 C +ATOM 506 CG PHE A 67 -29.964 23.245 51.805 1.00 28.10 C +ATOM 507 CD1 PHE A 67 -31.177 23.564 51.197 1.00 28.04 C +ATOM 508 CD2 PHE A 67 -29.007 24.244 51.955 1.00 26.23 C +ATOM 509 CE1 PHE A 67 -31.431 24.861 50.746 1.00 27.26 C +ATOM 510 CE2 PHE A 67 -29.251 25.543 51.507 1.00 27.47 C +ATOM 511 CZ PHE A 67 -30.465 25.851 50.902 1.00 26.78 C +ATOM 512 N ALA A 68 -30.665 21.091 49.150 1.00 25.21 N +ATOM 513 CA ALA A 68 -31.809 20.805 48.287 1.00 24.95 C +ATOM 514 C ALA A 68 -31.585 19.524 47.490 1.00 24.45 C +ATOM 515 O ALA A 68 -30.441 19.144 47.226 1.00 24.28 O +ATOM 516 CB ALA A 68 -32.062 21.977 47.337 1.00 20.46 C +ATOM 517 N ASP A 69 -32.678 18.866 47.109 1.00 23.78 N +ATOM 518 CA ASP A 69 -32.609 17.626 46.342 1.00 25.53 C +ATOM 519 C ASP A 69 -32.205 17.886 44.897 1.00 24.00 C +ATOM 520 O ASP A 69 -31.627 17.023 44.237 1.00 25.39 O +ATOM 521 CB ASP A 69 -33.964 16.910 46.348 1.00 29.70 C +ATOM 522 CG ASP A 69 -34.387 16.472 47.727 1.00 33.86 C +ATOM 523 OD1 ASP A 69 -33.517 16.018 48.499 1.00 38.10 O +ATOM 524 OD2 ASP A 69 -35.595 16.565 48.034 1.00 37.97 O +ATOM 525 N GLN A 70 -32.532 19.078 44.413 1.00 22.68 N +ATOM 526 CA GLN A 70 -32.225 19.485 43.048 1.00 23.73 C +ATOM 527 C GLN A 70 -32.569 20.960 42.937 1.00 19.62 C +ATOM 528 O GLN A 70 -33.161 21.524 43.851 1.00 17.22 O +ATOM 529 CB GLN A 70 -33.080 18.696 42.063 1.00 27.02 C +ATOM 530 CG GLN A 70 -34.560 19.018 42.177 1.00 37.56 C +ATOM 531 CD GLN A 70 -35.427 17.908 41.637 1.00 44.91 C +ATOM 532 OE1 GLN A 70 -35.448 16.801 42.187 1.00 48.66 O +ATOM 533 NE2 GLN A 70 -36.150 18.189 40.552 1.00 47.90 N +ATOM 534 N GLY A 71 -32.202 21.582 41.823 1.00 18.01 N +ATOM 535 CA GLY A 71 -32.515 22.989 41.651 1.00 18.32 C +ATOM 536 C GLY A 71 -31.443 23.830 40.988 1.00 18.41 C +ATOM 537 O GLY A 71 -30.405 23.328 40.554 1.00 20.01 O +ATOM 538 N ALA A 72 -31.708 25.130 40.929 1.00 19.49 N +ATOM 539 CA ALA A 72 -30.812 26.094 40.309 1.00 20.13 C +ATOM 540 C ALA A 72 -29.655 26.477 41.219 1.00 19.79 C +ATOM 541 O ALA A 72 -29.589 27.600 41.714 1.00 20.68 O +ATOM 542 CB ALA A 72 -31.595 27.339 39.908 1.00 20.32 C +ATOM 543 N TYR A 73 -28.747 25.533 41.436 1.00 18.64 N +ATOM 544 CA TYR A 73 -27.581 25.761 42.274 1.00 19.68 C +ATOM 545 C TYR A 73 -26.388 25.262 41.481 1.00 21.63 C +ATOM 546 O TYR A 73 -25.834 24.189 41.756 1.00 22.44 O +ATOM 547 CB TYR A 73 -27.711 24.984 43.583 1.00 19.15 C +ATOM 548 CG TYR A 73 -28.956 25.328 44.360 1.00 21.67 C +ATOM 549 CD1 TYR A 73 -29.034 26.499 45.119 1.00 23.20 C +ATOM 550 CD2 TYR A 73 -30.071 24.489 44.326 1.00 24.50 C +ATOM 551 CE1 TYR A 73 -30.197 26.823 45.830 1.00 23.85 C +ATOM 552 CE2 TYR A 73 -31.234 24.802 45.027 1.00 24.19 C +ATOM 553 CZ TYR A 73 -31.292 25.966 45.775 1.00 24.92 C +ATOM 554 OH TYR A 73 -32.441 26.259 46.476 1.00 29.42 O +ATOM 555 N THR A 74 -26.010 26.043 40.475 1.00 19.52 N +ATOM 556 CA THR A 74 -24.889 25.693 39.622 1.00 19.05 C +ATOM 557 C THR A 74 -23.674 25.295 40.460 1.00 19.57 C +ATOM 558 O THR A 74 -23.301 25.996 41.404 1.00 18.04 O +ATOM 559 CB THR A 74 -24.516 26.874 38.700 1.00 17.84 C +ATOM 560 OG1 THR A 74 -25.640 27.206 37.877 1.00 17.02 O +ATOM 561 CG2 THR A 74 -23.340 26.517 37.811 1.00 17.89 C +ATOM 562 N GLY A 75 -23.081 24.156 40.115 1.00 17.73 N +ATOM 563 CA GLY A 75 -21.907 23.680 40.819 1.00 18.24 C +ATOM 564 C GLY A 75 -22.150 22.834 42.059 1.00 17.89 C +ATOM 565 O GLY A 75 -21.227 22.192 42.552 1.00 20.53 O +ATOM 566 N GLU A 76 -23.378 22.829 42.568 1.00 17.05 N +ATOM 567 CA GLU A 76 -23.695 22.054 43.766 1.00 16.21 C +ATOM 568 C GLU A 76 -24.114 20.611 43.509 1.00 14.81 C +ATOM 569 O GLU A 76 -24.636 20.269 42.448 1.00 13.23 O +ATOM 570 CB GLU A 76 -24.792 22.758 44.562 1.00 17.97 C +ATOM 571 CG GLU A 76 -24.364 24.094 45.118 1.00 16.34 C +ATOM 572 CD GLU A 76 -23.262 23.951 46.134 1.00 16.91 C +ATOM 573 OE1 GLU A 76 -23.489 23.298 47.177 1.00 21.97 O +ATOM 574 OE2 GLU A 76 -22.168 24.489 45.894 1.00 15.40 O +ATOM 575 N VAL A 77 -23.869 19.772 44.504 1.00 15.52 N +ATOM 576 CA VAL A 77 -24.203 18.354 44.449 1.00 16.87 C +ATOM 577 C VAL A 77 -25.230 18.106 45.551 1.00 17.26 C +ATOM 578 O VAL A 77 -25.039 18.521 46.691 1.00 17.74 O +ATOM 579 CB VAL A 77 -22.934 17.486 44.677 1.00 17.58 C +ATOM 580 CG1 VAL A 77 -23.305 16.015 44.761 1.00 16.70 C +ATOM 581 CG2 VAL A 77 -21.936 17.718 43.530 1.00 13.27 C +ATOM 582 N SER A 78 -26.324 17.440 45.208 1.00 19.74 N +ATOM 583 CA SER A 78 -27.386 17.186 46.172 1.00 21.11 C +ATOM 584 C SER A 78 -27.255 15.852 46.886 1.00 21.08 C +ATOM 585 O SER A 78 -26.599 14.934 46.393 1.00 22.62 O +ATOM 586 CB SER A 78 -28.743 17.232 45.474 1.00 21.57 C +ATOM 587 OG SER A 78 -28.940 16.064 44.699 1.00 21.80 O +ATOM 588 N PRO A 79 -27.878 15.731 48.067 1.00 20.86 N +ATOM 589 CA PRO A 79 -27.824 14.488 48.838 1.00 22.38 C +ATOM 590 C PRO A 79 -28.423 13.324 48.053 1.00 22.34 C +ATOM 591 O PRO A 79 -27.999 12.174 48.207 1.00 22.56 O +ATOM 592 CB PRO A 79 -28.612 14.826 50.108 1.00 23.09 C +ATOM 593 CG PRO A 79 -29.485 15.978 49.695 1.00 24.69 C +ATOM 594 CD PRO A 79 -28.566 16.784 48.830 1.00 21.87 C +ATOM 595 N VAL A 80 -29.398 13.634 47.203 1.00 19.56 N +ATOM 596 CA VAL A 80 -30.035 12.616 46.381 1.00 20.88 C +ATOM 597 C VAL A 80 -29.001 12.003 45.444 1.00 22.45 C +ATOM 598 O VAL A 80 -28.909 10.778 45.316 1.00 23.54 O +ATOM 599 CB VAL A 80 -31.185 13.212 45.541 1.00 21.67 C +ATOM 600 CG1 VAL A 80 -31.680 12.188 44.525 1.00 19.67 C +ATOM 601 CG2 VAL A 80 -32.319 13.638 46.454 1.00 16.53 C +ATOM 602 N MET A 81 -28.221 12.857 44.788 1.00 23.13 N +ATOM 603 CA MET A 81 -27.187 12.390 43.871 1.00 22.96 C +ATOM 604 C MET A 81 -26.167 11.513 44.592 1.00 21.50 C +ATOM 605 O MET A 81 -25.724 10.502 44.057 1.00 21.34 O +ATOM 606 CB MET A 81 -26.449 13.570 43.249 1.00 23.35 C +ATOM 607 CG MET A 81 -27.292 14.461 42.379 1.00 22.47 C +ATOM 608 SD MET A 81 -26.288 15.830 41.799 1.00 22.38 S +ATOM 609 CE MET A 81 -27.487 16.653 40.670 1.00 17.91 C +ATOM 610 N LEU A 82 -25.799 11.914 45.805 1.00 21.24 N +ATOM 611 CA LEU A 82 -24.816 11.176 46.582 1.00 22.07 C +ATOM 612 C LEU A 82 -25.335 9.819 47.019 1.00 24.18 C +ATOM 613 O LEU A 82 -24.654 8.808 46.851 1.00 25.50 O +ATOM 614 CB LEU A 82 -24.386 11.992 47.801 1.00 18.52 C +ATOM 615 CG LEU A 82 -23.637 13.292 47.484 1.00 20.42 C +ATOM 616 CD1 LEU A 82 -23.304 14.017 48.779 1.00 16.22 C +ATOM 617 CD2 LEU A 82 -22.362 12.985 46.708 1.00 17.21 C +ATOM 618 N LYS A 83 -26.541 9.794 47.575 1.00 25.33 N +ATOM 619 CA LYS A 83 -27.127 8.543 48.026 1.00 27.10 C +ATOM 620 C LYS A 83 -27.200 7.600 46.831 1.00 26.05 C +ATOM 621 O LYS A 83 -26.763 6.448 46.900 1.00 24.24 O +ATOM 622 CB LYS A 83 -28.531 8.783 48.584 1.00 29.27 C +ATOM 623 CG LYS A 83 -28.909 7.845 49.718 1.00 35.02 C +ATOM 624 CD LYS A 83 -28.737 6.379 49.343 1.00 39.54 C +ATOM 625 CE LYS A 83 -28.936 5.479 50.560 1.00 42.74 C +ATOM 626 NZ LYS A 83 -27.936 5.760 51.631 1.00 42.91 N +ATOM 627 N ASP A 84 -27.752 8.114 45.737 1.00 25.41 N +ATOM 628 CA ASP A 84 -27.898 7.365 44.498 1.00 26.59 C +ATOM 629 C ASP A 84 -26.572 6.733 44.067 1.00 26.11 C +ATOM 630 O ASP A 84 -26.541 5.588 43.610 1.00 26.11 O +ATOM 631 CB ASP A 84 -28.415 8.299 43.399 1.00 29.37 C +ATOM 632 CG ASP A 84 -28.595 7.598 42.071 1.00 33.01 C +ATOM 633 OD1 ASP A 84 -29.442 6.682 41.997 1.00 37.35 O +ATOM 634 OD2 ASP A 84 -27.891 7.963 41.100 1.00 37.08 O +ATOM 635 N LEU A 85 -25.479 7.478 44.210 1.00 23.94 N +ATOM 636 CA LEU A 85 -24.167 6.967 43.833 1.00 25.77 C +ATOM 637 C LEU A 85 -23.682 5.859 44.759 1.00 24.73 C +ATOM 638 O LEU A 85 -22.824 5.062 44.383 1.00 26.05 O +ATOM 639 CB LEU A 85 -23.124 8.084 43.837 1.00 29.43 C +ATOM 640 CG LEU A 85 -22.648 8.658 42.505 1.00 33.49 C +ATOM 641 CD1 LEU A 85 -21.371 9.459 42.757 1.00 36.22 C +ATOM 642 CD2 LEU A 85 -22.374 7.539 41.506 1.00 36.26 C +ATOM 643 N GLY A 86 -24.218 5.817 45.972 1.00 22.18 N +ATOM 644 CA GLY A 86 -23.797 4.800 46.916 1.00 22.20 C +ATOM 645 C GLY A 86 -22.908 5.372 48.004 1.00 23.04 C +ATOM 646 O GLY A 86 -22.271 4.631 48.745 1.00 23.38 O +ATOM 647 N VAL A 87 -22.858 6.698 48.092 1.00 23.50 N +ATOM 648 CA VAL A 87 -22.052 7.375 49.103 1.00 22.90 C +ATOM 649 C VAL A 87 -22.772 7.277 50.447 1.00 24.04 C +ATOM 650 O VAL A 87 -23.970 7.522 50.528 1.00 25.38 O +ATOM 651 CB VAL A 87 -21.843 8.858 48.728 1.00 21.72 C +ATOM 652 CG1 VAL A 87 -21.123 9.592 49.846 1.00 19.75 C +ATOM 653 CG2 VAL A 87 -21.046 8.948 47.421 1.00 22.45 C +ATOM 654 N THR A 88 -22.043 6.924 51.499 1.00 24.75 N +ATOM 655 CA THR A 88 -22.655 6.778 52.812 1.00 27.95 C +ATOM 656 C THR A 88 -22.426 7.945 53.765 1.00 26.60 C +ATOM 657 O THR A 88 -23.323 8.316 54.521 1.00 26.11 O +ATOM 658 CB THR A 88 -22.187 5.472 53.489 1.00 29.15 C +ATOM 659 OG1 THR A 88 -20.758 5.422 53.497 1.00 33.90 O +ATOM 660 CG2 THR A 88 -22.716 4.263 52.731 1.00 29.76 C +ATOM 661 N TYR A 89 -21.235 8.531 53.730 1.00 25.87 N +ATOM 662 CA TYR A 89 -20.931 9.651 54.611 1.00 23.31 C +ATOM 663 C TYR A 89 -20.737 10.964 53.873 1.00 24.50 C +ATOM 664 O TYR A 89 -20.413 10.985 52.684 1.00 25.94 O +ATOM 665 CB TYR A 89 -19.670 9.366 55.422 1.00 22.38 C +ATOM 666 CG TYR A 89 -19.822 8.266 56.445 1.00 23.55 C +ATOM 667 CD1 TYR A 89 -19.749 6.925 56.072 1.00 23.23 C +ATOM 668 CD2 TYR A 89 -20.025 8.570 57.794 1.00 19.79 C +ATOM 669 CE1 TYR A 89 -19.870 5.906 57.018 1.00 24.79 C +ATOM 670 CE2 TYR A 89 -20.147 7.563 58.745 1.00 24.08 C +ATOM 671 CZ TYR A 89 -20.067 6.233 58.352 1.00 23.95 C +ATOM 672 OH TYR A 89 -20.180 5.235 59.291 1.00 23.25 O +ATOM 673 N VAL A 90 -20.948 12.063 54.587 1.00 22.36 N +ATOM 674 CA VAL A 90 -20.750 13.382 54.014 1.00 21.45 C +ATOM 675 C VAL A 90 -20.289 14.336 55.103 1.00 20.37 C +ATOM 676 O VAL A 90 -20.868 14.378 56.186 1.00 20.63 O +ATOM 677 CB VAL A 90 -22.038 13.950 53.359 1.00 22.12 C +ATOM 678 CG1 VAL A 90 -23.135 14.146 54.403 1.00 20.09 C +ATOM 679 CG2 VAL A 90 -21.715 15.278 52.667 1.00 18.80 C +ATOM 680 N ILE A 91 -19.221 15.075 54.823 1.00 19.38 N +ATOM 681 CA ILE A 91 -18.700 16.046 55.772 1.00 17.22 C +ATOM 682 C ILE A 91 -19.527 17.308 55.577 1.00 19.16 C +ATOM 683 O ILE A 91 -19.806 17.706 54.442 1.00 18.25 O +ATOM 684 CB ILE A 91 -17.231 16.391 55.485 1.00 17.05 C +ATOM 685 CG1 ILE A 91 -16.360 15.147 55.633 1.00 16.74 C +ATOM 686 CG2 ILE A 91 -16.766 17.480 56.428 1.00 14.37 C +ATOM 687 CD1 ILE A 91 -14.913 15.396 55.289 1.00 18.17 C +ATOM 688 N LEU A 92 -19.919 17.936 56.678 1.00 18.82 N +ATOM 689 CA LEU A 92 -20.720 19.144 56.592 1.00 19.66 C +ATOM 690 C LEU A 92 -20.204 20.220 57.515 1.00 19.23 C +ATOM 691 O LEU A 92 -19.811 19.944 58.650 1.00 18.05 O +ATOM 692 CB LEU A 92 -22.183 18.843 56.936 1.00 19.25 C +ATOM 693 CG LEU A 92 -22.909 17.829 56.045 1.00 19.39 C +ATOM 694 CD1 LEU A 92 -24.339 17.650 56.545 1.00 18.12 C +ATOM 695 CD2 LEU A 92 -22.904 18.310 54.589 1.00 15.69 C +ATOM 696 N GLY A 93 -20.198 21.449 57.010 1.00 18.48 N +ATOM 697 CA GLY A 93 -19.760 22.577 57.804 1.00 20.26 C +ATOM 698 C GLY A 93 -18.282 22.616 58.118 1.00 21.97 C +ATOM 699 O GLY A 93 -17.877 23.164 59.142 1.00 23.17 O +ATOM 700 N HIS A 94 -17.463 22.035 57.254 1.00 22.19 N +ATOM 701 CA HIS A 94 -16.035 22.070 57.502 1.00 20.97 C +ATOM 702 C HIS A 94 -15.646 23.542 57.583 1.00 22.74 C +ATOM 703 O HIS A 94 -16.165 24.371 56.827 1.00 21.67 O +ATOM 704 CB HIS A 94 -15.287 21.375 56.375 1.00 19.91 C +ATOM 705 CG HIS A 94 -13.872 21.043 56.720 1.00 19.49 C +ATOM 706 ND1 HIS A 94 -12.833 21.930 56.542 1.00 19.77 N +ATOM 707 CD2 HIS A 94 -13.332 19.938 57.285 1.00 18.80 C +ATOM 708 CE1 HIS A 94 -11.714 21.385 56.983 1.00 17.50 C +ATOM 709 NE2 HIS A 94 -11.990 20.177 57.440 1.00 17.28 N +ATOM 710 N SER A 95 -14.748 23.870 58.506 1.00 23.39 N +ATOM 711 CA SER A 95 -14.322 25.253 58.696 1.00 24.26 C +ATOM 712 C SER A 95 -13.869 25.922 57.402 1.00 21.57 C +ATOM 713 O SER A 95 -13.970 27.142 57.251 1.00 21.39 O +ATOM 714 CB SER A 95 -13.198 25.328 59.730 1.00 25.63 C +ATOM 715 OG SER A 95 -12.020 24.729 59.230 1.00 32.06 O +ATOM 716 N GLU A 96 -13.365 25.130 56.468 1.00 20.58 N +ATOM 717 CA GLU A 96 -12.911 25.679 55.197 1.00 19.42 C +ATOM 718 C GLU A 96 -14.089 26.225 54.396 1.00 19.94 C +ATOM 719 O GLU A 96 -13.979 27.256 53.729 1.00 19.91 O +ATOM 720 CB GLU A 96 -12.152 24.600 54.415 1.00 18.67 C +ATOM 721 CG GLU A 96 -10.717 24.423 54.918 1.00 20.88 C +ATOM 722 CD GLU A 96 -10.089 23.094 54.529 1.00 20.92 C +ATOM 723 OE1 GLU A 96 -10.571 22.448 53.574 1.00 20.04 O +ATOM 724 OE2 GLU A 96 -9.102 22.699 55.181 1.00 19.82 O +ATOM 725 N ARG A 97 -15.219 25.532 54.477 1.00 22.59 N +ATOM 726 CA ARG A 97 -16.434 25.941 53.781 1.00 24.07 C +ATOM 727 C ARG A 97 -17.019 27.170 54.474 1.00 25.17 C +ATOM 728 O ARG A 97 -17.427 28.127 53.819 1.00 24.45 O +ATOM 729 CB ARG A 97 -17.468 24.818 53.825 1.00 24.39 C +ATOM 730 CG ARG A 97 -17.111 23.581 53.035 1.00 23.86 C +ATOM 731 CD ARG A 97 -17.838 23.590 51.716 1.00 23.47 C +ATOM 732 NE ARG A 97 -16.889 23.459 50.633 1.00 28.49 N +ATOM 733 CZ ARG A 97 -17.075 23.916 49.405 1.00 25.02 C +ATOM 734 NH1 ARG A 97 -18.195 24.549 49.080 1.00 21.66 N +ATOM 735 NH2 ARG A 97 -16.117 23.748 48.506 1.00 27.01 N +ATOM 736 N ARG A 98 -17.049 27.124 55.805 1.00 24.85 N +ATOM 737 CA ARG A 98 -17.598 28.202 56.620 1.00 25.89 C +ATOM 738 C ARG A 98 -16.867 29.528 56.428 1.00 27.42 C +ATOM 739 O ARG A 98 -17.495 30.583 56.347 1.00 29.39 O +ATOM 740 CB ARG A 98 -17.569 27.805 58.105 1.00 24.92 C +ATOM 741 CG ARG A 98 -17.990 26.360 58.358 1.00 28.57 C +ATOM 742 CD ARG A 98 -18.067 25.993 59.838 1.00 29.02 C +ATOM 743 NE ARG A 98 -19.325 26.437 60.423 1.00 34.44 N +ATOM 744 CZ ARG A 98 -20.155 25.668 61.121 1.00 31.28 C +ATOM 745 NH1 ARG A 98 -19.879 24.391 61.347 1.00 26.90 N +ATOM 746 NH2 ARG A 98 -21.281 26.186 61.582 1.00 32.21 N +ATOM 747 N GLN A 99 -15.544 29.486 56.335 1.00 27.37 N +ATOM 748 CA GLN A 99 -14.796 30.720 56.172 1.00 28.38 C +ATOM 749 C GLN A 99 -14.600 31.168 54.731 1.00 27.50 C +ATOM 750 O GLN A 99 -14.459 32.361 54.475 1.00 26.34 O +ATOM 751 CB GLN A 99 -13.433 30.616 56.868 1.00 30.05 C +ATOM 752 CG GLN A 99 -12.531 29.523 56.331 1.00 36.07 C +ATOM 753 N MET A 100 -14.614 30.234 53.786 1.00 27.64 N +ATOM 754 CA MET A 100 -14.393 30.605 52.392 1.00 27.90 C +ATOM 755 C MET A 100 -15.578 30.569 51.447 1.00 27.93 C +ATOM 756 O MET A 100 -15.600 31.311 50.462 1.00 29.69 O +ATOM 757 CB MET A 100 -13.289 29.744 51.780 1.00 28.70 C +ATOM 758 CG MET A 100 -11.912 29.968 52.360 1.00 32.98 C +ATOM 759 SD MET A 100 -10.670 29.008 51.466 1.00 35.53 S +ATOM 760 CE MET A 100 -10.919 27.400 52.190 1.00 34.95 C +ATOM 761 N PHE A 101 -16.569 29.733 51.726 1.00 26.78 N +ATOM 762 CA PHE A 101 -17.683 29.626 50.796 1.00 25.90 C +ATOM 763 C PHE A 101 -19.080 29.928 51.314 1.00 25.46 C +ATOM 764 O PHE A 101 -20.061 29.377 50.820 1.00 22.50 O +ATOM 765 CB PHE A 101 -17.626 28.244 50.144 1.00 26.47 C +ATOM 766 CG PHE A 101 -16.251 27.884 49.659 1.00 26.91 C +ATOM 767 CD1 PHE A 101 -15.619 28.659 48.685 1.00 26.56 C +ATOM 768 CD2 PHE A 101 -15.556 26.823 50.222 1.00 26.14 C +ATOM 769 CE1 PHE A 101 -14.317 28.385 48.286 1.00 25.69 C +ATOM 770 CE2 PHE A 101 -14.249 26.537 49.831 1.00 27.39 C +ATOM 771 CZ PHE A 101 -13.627 27.320 48.861 1.00 28.38 C +ATOM 772 N ALA A 102 -19.165 30.810 52.306 1.00 26.00 N +ATOM 773 CA ALA A 102 -20.452 31.223 52.857 1.00 26.95 C +ATOM 774 C ALA A 102 -21.274 30.129 53.528 1.00 26.73 C +ATOM 775 O ALA A 102 -22.503 30.190 53.530 1.00 26.93 O +ATOM 776 CB ALA A 102 -21.286 31.889 51.762 1.00 26.47 C +ATOM 777 N GLU A 103 -20.603 29.128 54.086 1.00 25.35 N +ATOM 778 CA GLU A 103 -21.298 28.058 54.782 1.00 23.52 C +ATOM 779 C GLU A 103 -21.580 28.584 56.189 1.00 24.17 C +ATOM 780 O GLU A 103 -20.657 28.927 56.930 1.00 25.05 O +ATOM 781 CB GLU A 103 -20.417 26.815 54.873 1.00 23.15 C +ATOM 782 CG GLU A 103 -21.130 25.602 55.441 1.00 25.48 C +ATOM 783 CD GLU A 103 -22.026 24.924 54.423 1.00 24.49 C +ATOM 784 OE1 GLU A 103 -21.491 24.318 53.472 1.00 26.76 O +ATOM 785 OE2 GLU A 103 -23.261 25.001 54.565 1.00 26.73 O +ATOM 786 N THR A 104 -22.851 28.664 56.555 1.00 22.97 N +ATOM 787 CA THR A 104 -23.216 29.162 57.875 1.00 22.94 C +ATOM 788 C THR A 104 -23.850 28.056 58.699 1.00 24.03 C +ATOM 789 O THR A 104 -24.096 26.959 58.197 1.00 23.87 O +ATOM 790 CB THR A 104 -24.225 30.319 57.773 1.00 20.08 C +ATOM 791 OG1 THR A 104 -25.434 29.834 57.178 1.00 20.55 O +ATOM 792 CG2 THR A 104 -23.663 31.448 56.911 1.00 17.42 C +ATOM 793 N ASP A 105 -24.115 28.347 59.966 1.00 24.02 N +ATOM 794 CA ASP A 105 -24.744 27.370 60.839 1.00 26.00 C +ATOM 795 C ASP A 105 -26.111 27.006 60.280 1.00 25.91 C +ATOM 796 O ASP A 105 -26.528 25.848 60.325 1.00 25.96 O +ATOM 797 CB ASP A 105 -24.889 27.946 62.242 1.00 29.05 C +ATOM 798 CG ASP A 105 -23.559 28.162 62.913 1.00 31.54 C +ATOM 799 OD1 ASP A 105 -22.849 27.158 63.141 1.00 30.52 O +ATOM 800 OD2 ASP A 105 -23.217 29.329 63.203 1.00 34.07 O +ATOM 801 N GLU A 106 -26.798 28.004 59.741 1.00 26.48 N +ATOM 802 CA GLU A 106 -28.122 27.803 59.166 1.00 26.58 C +ATOM 803 C GLU A 106 -28.070 26.800 58.011 1.00 26.16 C +ATOM 804 O GLU A 106 -28.876 25.872 57.952 1.00 27.01 O +ATOM 805 CB GLU A 106 -28.683 29.150 58.686 1.00 29.09 C +ATOM 806 CG GLU A 106 -30.118 29.108 58.168 1.00 32.54 C +ATOM 807 N THR A 107 -27.114 26.975 57.100 1.00 26.23 N +ATOM 808 CA THR A 107 -26.995 26.068 55.958 1.00 25.05 C +ATOM 809 C THR A 107 -26.519 24.679 56.376 1.00 24.67 C +ATOM 810 O THR A 107 -26.954 23.672 55.807 1.00 24.23 O +ATOM 811 CB THR A 107 -26.050 26.640 54.873 1.00 25.46 C +ATOM 812 OG1 THR A 107 -24.761 26.904 55.438 1.00 26.70 O +ATOM 813 CG2 THR A 107 -26.628 27.929 54.303 1.00 20.26 C +ATOM 814 N VAL A 108 -25.631 24.624 57.367 1.00 22.15 N +ATOM 815 CA VAL A 108 -25.138 23.343 57.866 1.00 22.49 C +ATOM 816 C VAL A 108 -26.325 22.551 58.412 1.00 24.17 C +ATOM 817 O VAL A 108 -26.491 21.370 58.100 1.00 22.94 O +ATOM 818 CB VAL A 108 -24.101 23.532 59.002 1.00 23.92 C +ATOM 819 CG1 VAL A 108 -23.840 22.204 59.700 1.00 21.60 C +ATOM 820 CG2 VAL A 108 -22.799 24.080 58.431 1.00 22.46 C +ATOM 821 N ASN A 109 -27.151 23.217 59.219 1.00 25.76 N +ATOM 822 CA ASN A 109 -28.329 22.591 59.813 1.00 26.27 C +ATOM 823 C ASN A 109 -29.227 22.037 58.715 1.00 27.11 C +ATOM 824 O ASN A 109 -29.706 20.901 58.795 1.00 26.85 O +ATOM 825 CB ASN A 109 -29.107 23.610 60.659 1.00 29.13 C +ATOM 826 CG ASN A 109 -30.358 23.012 61.297 1.00 29.18 C +ATOM 827 OD1 ASN A 109 -31.453 23.548 61.157 1.00 30.55 O +ATOM 828 ND2 ASN A 109 -30.193 21.899 62.000 1.00 29.16 N +ATOM 829 N LYS A 110 -29.453 22.851 57.688 1.00 27.84 N +ATOM 830 CA LYS A 110 -30.275 22.434 56.561 1.00 28.03 C +ATOM 831 C LYS A 110 -29.701 21.171 55.929 1.00 26.77 C +ATOM 832 O LYS A 110 -30.441 20.292 55.488 1.00 29.19 O +ATOM 833 CB LYS A 110 -30.341 23.541 55.500 1.00 31.13 C +ATOM 834 CG LYS A 110 -31.300 24.685 55.810 1.00 32.78 C +ATOM 835 CD LYS A 110 -31.447 25.595 54.598 1.00 38.10 C +ATOM 836 CE LYS A 110 -32.516 26.659 54.810 1.00 41.99 C +ATOM 837 NZ LYS A 110 -32.165 27.600 55.917 1.00 47.24 N +ATOM 838 N LYS A 111 -28.376 21.082 55.888 1.00 25.52 N +ATOM 839 CA LYS A 111 -27.727 19.926 55.290 1.00 22.36 C +ATOM 840 C LYS A 111 -27.786 18.726 56.219 1.00 22.44 C +ATOM 841 O LYS A 111 -27.990 17.597 55.767 1.00 24.03 O +ATOM 842 CB LYS A 111 -26.285 20.273 54.921 1.00 21.09 C +ATOM 843 CG LYS A 111 -26.219 21.386 53.893 1.00 18.74 C +ATOM 844 CD LYS A 111 -24.802 21.773 53.521 1.00 18.90 C +ATOM 845 CE LYS A 111 -24.810 22.877 52.458 1.00 15.00 C +ATOM 846 NZ LYS A 111 -23.442 23.225 51.992 1.00 11.98 N +ATOM 847 N VAL A 112 -27.627 18.967 57.516 1.00 21.35 N +ATOM 848 CA VAL A 112 -27.693 17.885 58.488 1.00 21.87 C +ATOM 849 C VAL A 112 -29.052 17.202 58.370 1.00 24.29 C +ATOM 850 O VAL A 112 -29.148 15.974 58.397 1.00 24.92 O +ATOM 851 CB VAL A 112 -27.530 18.405 59.930 1.00 22.44 C +ATOM 852 CG1 VAL A 112 -27.903 17.315 60.914 1.00 21.19 C +ATOM 853 CG2 VAL A 112 -26.101 18.855 60.165 1.00 19.89 C +ATOM 854 N LEU A 113 -30.099 18.012 58.239 1.00 26.17 N +ATOM 855 CA LEU A 113 -31.457 17.498 58.115 1.00 27.15 C +ATOM 856 C LEU A 113 -31.629 16.802 56.774 1.00 28.29 C +ATOM 857 O LEU A 113 -32.260 15.746 56.688 1.00 30.53 O +ATOM 858 CB LEU A 113 -32.468 18.642 58.239 1.00 28.52 C +ATOM 859 CG LEU A 113 -32.508 19.353 59.597 1.00 31.83 C +ATOM 860 CD1 LEU A 113 -33.295 20.646 59.482 1.00 32.59 C +ATOM 861 CD2 LEU A 113 -33.129 18.437 60.637 1.00 31.45 C +ATOM 862 N ALA A 114 -31.069 17.395 55.724 1.00 27.18 N +ATOM 863 CA ALA A 114 -31.173 16.809 54.395 1.00 26.14 C +ATOM 864 C ALA A 114 -30.478 15.454 54.387 1.00 25.69 C +ATOM 865 O ALA A 114 -30.983 14.487 53.825 1.00 27.25 O +ATOM 866 CB ALA A 114 -30.541 17.733 53.364 1.00 24.65 C +ATOM 867 N ALA A 115 -29.314 15.390 55.022 1.00 26.20 N +ATOM 868 CA ALA A 115 -28.552 14.151 55.086 1.00 26.39 C +ATOM 869 C ALA A 115 -29.378 13.040 55.713 1.00 25.74 C +ATOM 870 O ALA A 115 -29.510 11.954 55.148 1.00 24.69 O +ATOM 871 CB ALA A 115 -27.275 14.364 55.892 1.00 27.02 C +ATOM 872 N PHE A 116 -29.937 13.311 56.885 1.00 26.58 N +ATOM 873 CA PHE A 116 -30.738 12.305 57.561 1.00 28.57 C +ATOM 874 C PHE A 116 -31.963 11.882 56.775 1.00 28.87 C +ATOM 875 O PHE A 116 -32.279 10.695 56.716 1.00 30.40 O +ATOM 876 CB PHE A 116 -31.133 12.790 58.952 1.00 28.55 C +ATOM 877 CG PHE A 116 -30.088 12.521 59.981 1.00 29.05 C +ATOM 878 CD1 PHE A 116 -29.845 11.220 60.410 1.00 29.00 C +ATOM 879 CD2 PHE A 116 -29.296 13.548 60.473 1.00 29.15 C +ATOM 880 CE1 PHE A 116 -28.823 10.946 61.308 1.00 28.27 C +ATOM 881 CE2 PHE A 116 -28.272 13.284 61.370 1.00 28.76 C +ATOM 882 CZ PHE A 116 -28.034 11.982 61.789 1.00 28.83 C +ATOM 883 N THR A 117 -32.647 12.839 56.156 1.00 28.66 N +ATOM 884 CA THR A 117 -33.829 12.497 55.378 1.00 30.50 C +ATOM 885 C THR A 117 -33.457 11.780 54.087 1.00 30.79 C +ATOM 886 O THR A 117 -34.310 11.178 53.438 1.00 34.76 O +ATOM 887 CB THR A 117 -34.681 13.745 55.050 1.00 29.60 C +ATOM 888 OG1 THR A 117 -33.876 14.724 54.391 1.00 35.80 O +ATOM 889 CG2 THR A 117 -35.245 14.349 56.325 1.00 32.56 C +ATOM 890 N ARG A 118 -32.181 11.825 53.720 1.00 30.38 N +ATOM 891 CA ARG A 118 -31.742 11.166 52.497 1.00 30.80 C +ATOM 892 C ARG A 118 -30.904 9.905 52.705 1.00 29.63 C +ATOM 893 O ARG A 118 -30.443 9.298 51.744 1.00 29.07 O +ATOM 894 CB ARG A 118 -30.988 12.159 51.609 1.00 33.10 C +ATOM 895 CG ARG A 118 -31.752 12.537 50.350 1.00 35.49 C +ATOM 896 CD ARG A 118 -33.147 13.045 50.671 1.00 38.12 C +ATOM 897 NE ARG A 118 -33.935 13.235 49.459 1.00 42.11 N +ATOM 898 CZ ARG A 118 -35.204 13.634 49.435 1.00 45.40 C +ATOM 899 NH1 ARG A 118 -35.849 13.888 50.565 1.00 44.34 N +ATOM 900 NH2 ARG A 118 -35.829 13.781 48.271 1.00 46.87 N +ATOM 901 N GLY A 119 -30.696 9.519 53.959 1.00 28.25 N +ATOM 902 CA GLY A 119 -29.947 8.303 54.226 1.00 26.27 C +ATOM 903 C GLY A 119 -28.441 8.427 54.217 1.00 26.37 C +ATOM 904 O GLY A 119 -27.733 7.469 53.903 1.00 26.42 O +ATOM 905 N LEU A 120 -27.944 9.604 54.567 1.00 25.27 N +ATOM 906 CA LEU A 120 -26.511 9.840 54.607 1.00 24.45 C +ATOM 907 C LEU A 120 -26.100 10.161 56.032 1.00 24.48 C +ATOM 908 O LEU A 120 -26.826 10.840 56.759 1.00 26.29 O +ATOM 909 CB LEU A 120 -26.146 11.014 53.703 1.00 23.44 C +ATOM 910 CG LEU A 120 -26.368 10.841 52.202 1.00 23.73 C +ATOM 911 CD1 LEU A 120 -26.313 12.199 51.554 1.00 24.06 C +ATOM 912 CD2 LEU A 120 -25.320 9.911 51.598 1.00 23.18 C +ATOM 913 N ILE A 121 -24.937 9.670 56.435 1.00 23.94 N +ATOM 914 CA ILE A 121 -24.442 9.939 57.772 1.00 23.95 C +ATOM 915 C ILE A 121 -23.548 11.172 57.713 1.00 24.70 C +ATOM 916 O ILE A 121 -22.476 11.157 57.101 1.00 22.82 O +ATOM 917 CB ILE A 121 -23.650 8.754 58.316 1.00 25.96 C +ATOM 918 CG1 ILE A 121 -24.553 7.515 58.346 1.00 27.15 C +ATOM 919 CG2 ILE A 121 -23.111 9.092 59.701 1.00 19.58 C +ATOM 920 CD1 ILE A 121 -23.833 6.230 58.691 1.00 34.79 C +ATOM 921 N PRO A 122 -23.987 12.264 58.349 1.00 24.67 N +ATOM 922 CA PRO A 122 -23.233 13.512 58.363 1.00 24.71 C +ATOM 923 C PRO A 122 -22.127 13.561 59.398 1.00 24.87 C +ATOM 924 O PRO A 122 -22.270 13.056 60.515 1.00 24.51 O +ATOM 925 CB PRO A 122 -24.308 14.543 58.658 1.00 24.64 C +ATOM 926 CG PRO A 122 -25.130 13.818 59.682 1.00 26.09 C +ATOM 927 CD PRO A 122 -25.261 12.421 59.077 1.00 26.45 C +ATOM 928 N ILE A 123 -21.012 14.158 59.003 1.00 23.27 N +ATOM 929 CA ILE A 123 -19.893 14.356 59.903 1.00 22.66 C +ATOM 930 C ILE A 123 -19.929 15.867 60.032 1.00 22.19 C +ATOM 931 O ILE A 123 -19.448 16.591 59.163 1.00 22.42 O +ATOM 932 CB ILE A 123 -18.568 13.895 59.285 1.00 21.55 C +ATOM 933 CG1 ILE A 123 -18.605 12.377 59.086 1.00 20.75 C +ATOM 934 CG2 ILE A 123 -17.409 14.297 60.185 1.00 18.94 C +ATOM 935 CD1 ILE A 123 -17.298 11.780 58.625 1.00 21.30 C +ATOM 936 N ILE A 124 -20.548 16.327 61.110 1.00 24.02 N +ATOM 937 CA ILE A 124 -20.724 17.748 61.374 1.00 24.45 C +ATOM 938 C ILE A 124 -19.522 18.362 62.054 1.00 24.36 C +ATOM 939 O ILE A 124 -19.174 18.001 63.177 1.00 25.57 O +ATOM 940 CB ILE A 124 -21.961 17.971 62.252 1.00 25.67 C +ATOM 941 CG1 ILE A 124 -23.148 17.210 61.652 1.00 25.09 C +ATOM 942 CG2 ILE A 124 -22.256 19.458 62.366 1.00 25.91 C +ATOM 943 CD1 ILE A 124 -24.273 16.965 62.622 1.00 28.08 C +ATOM 944 N CYS A 125 -18.900 19.308 61.366 1.00 24.45 N +ATOM 945 CA CYS A 125 -17.722 19.982 61.880 1.00 24.13 C +ATOM 946 C CYS A 125 -18.043 21.239 62.661 1.00 25.09 C +ATOM 947 O CYS A 125 -18.931 22.010 62.298 1.00 24.26 O +ATOM 948 CB CYS A 125 -16.781 20.334 60.730 1.00 23.94 C +ATOM 949 SG CYS A 125 -16.239 18.901 59.785 1.00 23.86 S +ATOM 950 N CYS A 126 -17.304 21.426 63.747 1.00 27.15 N +ATOM 951 CA CYS A 126 -17.442 22.588 64.604 1.00 28.43 C +ATOM 952 C CYS A 126 -16.036 22.905 65.098 1.00 29.65 C +ATOM 953 O CYS A 126 -15.146 22.059 65.040 1.00 30.88 O +ATOM 954 CB CYS A 126 -18.367 22.283 65.786 1.00 30.39 C +ATOM 955 SG CYS A 126 -17.788 20.967 66.880 1.00 32.52 S +ATOM 956 N GLY A 127 -15.828 24.123 65.574 1.00 30.63 N +ATOM 957 CA GLY A 127 -14.512 24.484 66.055 1.00 30.61 C +ATOM 958 C GLY A 127 -14.406 25.974 66.249 1.00 31.54 C +ATOM 959 O GLY A 127 -15.155 26.741 65.644 1.00 31.45 O +ATOM 960 N GLU A 128 -13.464 26.386 67.089 1.00 32.61 N +ATOM 961 CA GLU A 128 -13.273 27.799 67.373 1.00 32.90 C +ATOM 962 C GLU A 128 -12.031 28.354 66.690 1.00 33.31 C +ATOM 963 O GLU A 128 -11.094 27.619 66.368 1.00 32.32 O +ATOM 964 CB GLU A 128 -13.178 28.022 68.892 1.00 31.58 C +ATOM 965 CG GLU A 128 -11.801 27.779 69.515 1.00 30.39 C +ATOM 966 CD GLU A 128 -11.366 26.324 69.487 1.00 33.21 C +ATOM 967 OE1 GLU A 128 -12.186 25.454 69.121 1.00 32.69 O +ATOM 968 OE2 GLU A 128 -10.198 26.051 69.845 1.00 33.25 O +ATOM 969 N SER A 129 -12.028 29.657 66.461 1.00 35.27 N +ATOM 970 CA SER A 129 -10.887 30.294 65.833 1.00 38.99 C +ATOM 971 C SER A 129 -9.824 30.513 66.900 1.00 39.98 C +ATOM 972 O SER A 129 -10.087 30.342 68.089 1.00 38.95 O +ATOM 973 CB SER A 129 -11.297 31.634 65.224 1.00 38.89 C +ATOM 974 OG SER A 129 -11.806 32.503 66.218 1.00 42.70 O +ATOM 975 N LEU A 130 -8.621 30.874 66.471 1.00 43.04 N +ATOM 976 CA LEU A 130 -7.535 31.124 67.407 1.00 45.68 C +ATOM 977 C LEU A 130 -7.984 32.241 68.345 1.00 47.58 C +ATOM 978 O LEU A 130 -7.764 32.182 69.557 1.00 48.28 O +ATOM 979 CB LEU A 130 -6.272 31.548 66.649 1.00 45.46 C +ATOM 980 CG LEU A 130 -5.020 31.869 67.473 1.00 47.30 C +ATOM 981 CD1 LEU A 130 -4.599 30.649 68.285 1.00 45.79 C +ATOM 982 CD2 LEU A 130 -3.899 32.306 66.542 1.00 46.61 C +ATOM 983 N GLU A 131 -8.632 33.249 67.767 1.00 48.48 N +ATOM 984 CA GLU A 131 -9.125 34.395 68.521 1.00 49.11 C +ATOM 985 C GLU A 131 -10.101 33.965 69.609 1.00 49.47 C +ATOM 986 O GLU A 131 -9.890 34.245 70.788 1.00 50.37 O +ATOM 987 CB GLU A 131 -9.809 35.388 67.576 1.00 47.93 C +ATOM 988 N GLU A 132 -11.167 33.283 69.204 1.00 49.47 N +ATOM 989 CA GLU A 132 -12.185 32.814 70.137 1.00 49.94 C +ATOM 990 C GLU A 132 -11.573 31.950 71.240 1.00 50.56 C +ATOM 991 O GLU A 132 -12.048 31.943 72.375 1.00 51.65 O +ATOM 992 CB GLU A 132 -13.254 32.028 69.376 1.00 49.42 C +ATOM 993 CG GLU A 132 -13.875 32.819 68.233 1.00 48.41 C +ATOM 994 CD GLU A 132 -14.821 31.992 67.389 1.00 47.51 C +ATOM 995 OE1 GLU A 132 -14.427 30.887 66.966 1.00 46.51 O +ATOM 996 OE2 GLU A 132 -15.955 32.450 67.140 1.00 47.94 O +ATOM 997 N ARG A 133 -10.515 31.225 70.894 1.00 51.47 N +ATOM 998 CA ARG A 133 -9.815 30.363 71.840 1.00 51.08 C +ATOM 999 C ARG A 133 -9.068 31.222 72.862 1.00 51.65 C +ATOM 1000 O ARG A 133 -9.180 31.006 74.070 1.00 51.56 O +ATOM 1001 CB ARG A 133 -8.834 29.464 71.078 1.00 50.57 C +ATOM 1002 CG ARG A 133 -7.661 28.930 71.888 1.00 49.66 C +ATOM 1003 CD ARG A 133 -8.082 27.922 72.933 1.00 50.68 C +ATOM 1004 NE ARG A 133 -8.677 26.731 72.342 1.00 51.73 N +ATOM 1005 CZ ARG A 133 -8.904 25.606 73.011 1.00 52.96 C +ATOM 1006 NH1 ARG A 133 -8.582 25.521 74.295 1.00 53.50 N +ATOM 1007 NH2 ARG A 133 -9.457 24.568 72.401 1.00 55.43 N +ATOM 1008 N GLU A 134 -8.316 32.201 72.368 1.00 50.66 N +ATOM 1009 CA GLU A 134 -7.554 33.089 73.235 1.00 49.53 C +ATOM 1010 C GLU A 134 -8.484 33.927 74.115 1.00 49.58 C +ATOM 1011 O GLU A 134 -8.061 34.471 75.138 1.00 50.33 O +ATOM 1012 CB GLU A 134 -6.660 34.006 72.392 1.00 47.44 C +ATOM 1013 N ALA A 135 -9.752 34.017 73.724 1.00 47.61 N +ATOM 1014 CA ALA A 135 -10.730 34.794 74.477 1.00 45.58 C +ATOM 1015 C ALA A 135 -11.671 33.909 75.291 1.00 45.68 C +ATOM 1016 O ALA A 135 -12.781 34.316 75.635 1.00 46.48 O +ATOM 1017 CB ALA A 135 -11.532 35.676 73.529 1.00 45.17 C +ATOM 1018 N GLY A 136 -11.222 32.695 75.590 1.00 45.67 N +ATOM 1019 CA GLY A 136 -12.021 31.767 76.373 1.00 45.55 C +ATOM 1020 C GLY A 136 -13.464 31.565 75.946 1.00 45.80 C +ATOM 1021 O GLY A 136 -14.352 31.484 76.795 1.00 47.33 O +ATOM 1022 N GLN A 137 -13.710 31.471 74.642 1.00 44.89 N +ATOM 1023 CA GLN A 137 -15.068 31.268 74.135 1.00 43.12 C +ATOM 1024 C GLN A 137 -15.217 29.914 73.435 1.00 42.11 C +ATOM 1025 O GLN A 137 -16.246 29.633 72.819 1.00 42.67 O +ATOM 1026 CB GLN A 137 -15.442 32.392 73.162 1.00 43.39 C +ATOM 1027 CG GLN A 137 -15.496 33.780 73.793 1.00 43.97 C +ATOM 1028 N THR A 138 -14.190 29.077 73.548 1.00 39.86 N +ATOM 1029 CA THR A 138 -14.181 27.762 72.918 1.00 37.82 C +ATOM 1030 C THR A 138 -15.429 26.929 73.184 1.00 38.39 C +ATOM 1031 O THR A 138 -16.111 26.514 72.246 1.00 38.25 O +ATOM 1032 CB THR A 138 -12.942 26.954 73.351 1.00 35.24 C +ATOM 1033 OG1 THR A 138 -11.758 27.637 72.927 1.00 37.35 O +ATOM 1034 CG2 THR A 138 -12.958 25.573 72.728 1.00 33.72 C +ATOM 1035 N ASN A 139 -15.729 26.672 74.453 1.00 39.27 N +ATOM 1036 CA ASN A 139 -16.907 25.879 74.794 1.00 41.30 C +ATOM 1037 C ASN A 139 -18.198 26.521 74.307 1.00 41.27 C +ATOM 1038 O ASN A 139 -19.115 25.831 73.864 1.00 42.50 O +ATOM 1039 CB ASN A 139 -16.995 25.657 76.305 1.00 42.24 C +ATOM 1040 CG ASN A 139 -16.171 24.475 76.768 1.00 44.50 C +ATOM 1041 OD1 ASN A 139 -16.306 24.020 77.906 1.00 47.09 O +ATOM 1042 ND2 ASN A 139 -15.308 23.971 75.892 1.00 44.81 N +ATOM 1043 N ALA A 140 -18.268 27.843 74.392 1.00 41.76 N +ATOM 1044 CA ALA A 140 -19.453 28.569 73.957 1.00 41.52 C +ATOM 1045 C ALA A 140 -19.633 28.447 72.449 1.00 40.99 C +ATOM 1046 O ALA A 140 -20.686 28.021 71.969 1.00 41.73 O +ATOM 1047 CB ALA A 140 -19.337 30.039 74.353 1.00 40.94 C +ATOM 1048 N VAL A 141 -18.596 28.824 71.708 1.00 40.10 N +ATOM 1049 CA VAL A 141 -18.632 28.770 70.252 1.00 40.03 C +ATOM 1050 C VAL A 141 -19.019 27.389 69.744 1.00 38.46 C +ATOM 1051 O VAL A 141 -19.929 27.250 68.926 1.00 37.44 O +ATOM 1052 CB VAL A 141 -17.262 29.157 69.651 1.00 41.11 C +ATOM 1053 CG1 VAL A 141 -17.259 28.910 68.149 1.00 42.01 C +ATOM 1054 CG2 VAL A 141 -16.970 30.623 69.939 1.00 40.70 C +ATOM 1055 N VAL A 142 -18.329 26.370 70.241 1.00 37.29 N +ATOM 1056 CA VAL A 142 -18.587 24.999 69.827 1.00 37.19 C +ATOM 1057 C VAL A 142 -19.985 24.522 70.193 1.00 37.45 C +ATOM 1058 O VAL A 142 -20.625 23.805 69.417 1.00 37.88 O +ATOM 1059 CB VAL A 142 -17.538 24.043 70.429 1.00 38.33 C +ATOM 1060 CG1 VAL A 142 -17.996 22.610 70.296 1.00 40.15 C +ATOM 1061 CG2 VAL A 142 -16.206 24.232 69.713 1.00 35.46 C +ATOM 1062 N ALA A 143 -20.462 24.920 71.369 1.00 35.97 N +ATOM 1063 CA ALA A 143 -21.796 24.526 71.814 1.00 35.26 C +ATOM 1064 C ALA A 143 -22.854 25.160 70.917 1.00 33.85 C +ATOM 1065 O ALA A 143 -23.884 24.551 70.623 1.00 32.65 O +ATOM 1066 CB ALA A 143 -22.017 24.951 73.268 1.00 37.14 C +ATOM 1067 N SER A 144 -22.591 26.387 70.482 1.00 33.42 N +ATOM 1068 CA SER A 144 -23.521 27.104 69.616 1.00 35.36 C +ATOM 1069 C SER A 144 -23.648 26.434 68.249 1.00 34.86 C +ATOM 1070 O SER A 144 -24.755 26.262 67.731 1.00 35.13 O +ATOM 1071 CB SER A 144 -23.061 28.551 69.436 1.00 35.28 C +ATOM 1072 OG SER A 144 -24.013 29.290 68.696 1.00 39.27 O +ATOM 1073 N GLN A 145 -22.512 26.052 67.670 1.00 35.23 N +ATOM 1074 CA GLN A 145 -22.508 25.407 66.360 1.00 34.51 C +ATOM 1075 C GLN A 145 -23.187 24.052 66.415 1.00 33.99 C +ATOM 1076 O GLN A 145 -23.934 23.690 65.509 1.00 35.00 O +ATOM 1077 CB GLN A 145 -21.077 25.235 65.851 1.00 33.17 C +ATOM 1078 CG GLN A 145 -20.328 26.537 65.678 1.00 32.53 C +ATOM 1079 CD GLN A 145 -18.879 26.321 65.292 1.00 33.29 C +ATOM 1080 OE1 GLN A 145 -18.174 25.524 65.911 1.00 33.53 O +ATOM 1081 NE2 GLN A 145 -18.425 27.037 64.272 1.00 31.71 N +ATOM 1082 N VAL A 146 -22.932 23.305 67.484 1.00 33.46 N +ATOM 1083 CA VAL A 146 -23.526 21.987 67.634 1.00 33.82 C +ATOM 1084 C VAL A 146 -25.041 22.054 67.843 1.00 35.95 C +ATOM 1085 O VAL A 146 -25.781 21.228 67.307 1.00 36.29 O +ATOM 1086 CB VAL A 146 -22.872 21.221 68.797 1.00 33.40 C +ATOM 1087 CG1 VAL A 146 -23.569 19.889 69.005 1.00 33.47 C +ATOM 1088 CG2 VAL A 146 -21.400 21.000 68.495 1.00 32.54 C +ATOM 1089 N GLU A 147 -25.507 23.034 68.613 1.00 36.98 N +ATOM 1090 CA GLU A 147 -26.941 23.176 68.849 1.00 37.28 C +ATOM 1091 C GLU A 147 -27.646 23.500 67.536 1.00 35.99 C +ATOM 1092 O GLU A 147 -28.588 22.817 67.135 1.00 34.59 O +ATOM 1093 CB GLU A 147 -27.225 24.298 69.857 1.00 38.75 C +ATOM 1094 CG GLU A 147 -26.784 24.007 71.284 1.00 43.60 C +ATOM 1095 N LYS A 148 -27.177 24.549 66.867 1.00 35.95 N +ATOM 1096 CA LYS A 148 -27.775 24.979 65.611 1.00 36.07 C +ATOM 1097 C LYS A 148 -27.703 23.903 64.542 1.00 34.43 C +ATOM 1098 O LYS A 148 -28.660 23.695 63.796 1.00 35.51 O +ATOM 1099 CB LYS A 148 -27.089 26.247 65.108 1.00 37.96 C +ATOM 1100 CG LYS A 148 -27.184 27.415 66.065 1.00 38.92 C +ATOM 1101 CD LYS A 148 -26.515 28.640 65.486 1.00 43.89 C +ATOM 1102 CE LYS A 148 -26.458 29.767 66.500 1.00 46.35 C +ATOM 1103 NZ LYS A 148 -25.668 30.917 65.974 1.00 50.38 N +ATOM 1104 N ALA A 149 -26.568 23.219 64.473 1.00 31.00 N +ATOM 1105 CA ALA A 149 -26.380 22.171 63.485 1.00 29.31 C +ATOM 1106 C ALA A 149 -27.339 21.005 63.675 1.00 28.25 C +ATOM 1107 O ALA A 149 -27.855 20.466 62.702 1.00 27.86 O +ATOM 1108 CB ALA A 149 -24.943 21.673 63.525 1.00 30.85 C +ATOM 1109 N LEU A 150 -27.585 20.623 64.926 1.00 29.12 N +ATOM 1110 CA LEU A 150 -28.465 19.495 65.224 1.00 29.73 C +ATOM 1111 C LEU A 150 -29.939 19.844 65.390 1.00 30.68 C +ATOM 1112 O LEU A 150 -30.797 18.957 65.374 1.00 31.82 O +ATOM 1113 CB LEU A 150 -27.975 18.770 66.481 1.00 30.03 C +ATOM 1114 CG LEU A 150 -26.591 18.124 66.378 1.00 30.47 C +ATOM 1115 CD1 LEU A 150 -26.272 17.376 67.665 1.00 28.97 C +ATOM 1116 CD2 LEU A 150 -26.562 17.175 65.184 1.00 29.74 C +ATOM 1117 N ALA A 151 -30.229 21.130 65.551 1.00 31.06 N +ATOM 1118 CA ALA A 151 -31.603 21.593 65.729 1.00 31.99 C +ATOM 1119 C ALA A 151 -32.548 20.996 64.694 1.00 32.48 C +ATOM 1120 O ALA A 151 -32.353 21.169 63.493 1.00 35.48 O +ATOM 1121 CB ALA A 151 -31.650 23.115 65.656 1.00 31.99 C +ATOM 1122 N GLY A 152 -33.573 20.292 65.161 1.00 32.65 N +ATOM 1123 CA GLY A 152 -34.530 19.701 64.245 1.00 32.22 C +ATOM 1124 C GLY A 152 -34.446 18.193 64.172 1.00 34.42 C +ATOM 1125 O GLY A 152 -35.319 17.542 63.599 1.00 36.20 O +ATOM 1126 N LEU A 153 -33.398 17.625 64.749 1.00 35.77 N +ATOM 1127 CA LEU A 153 -33.238 16.179 64.727 1.00 38.57 C +ATOM 1128 C LEU A 153 -33.931 15.539 65.918 1.00 39.99 C +ATOM 1129 O LEU A 153 -34.279 16.218 66.881 1.00 40.55 O +ATOM 1130 CB LEU A 153 -31.755 15.806 64.762 1.00 38.71 C +ATOM 1131 CG LEU A 153 -30.872 16.217 63.586 1.00 38.57 C +ATOM 1132 CD1 LEU A 153 -29.464 15.701 63.830 1.00 37.20 C +ATOM 1133 CD2 LEU A 153 -31.433 15.648 62.291 1.00 38.98 C +ATOM 1134 N THR A 154 -34.135 14.227 65.841 1.00 40.96 N +ATOM 1135 CA THR A 154 -34.746 13.489 66.936 1.00 41.92 C +ATOM 1136 C THR A 154 -33.586 12.818 67.652 1.00 42.67 C +ATOM 1137 O THR A 154 -32.514 12.648 67.076 1.00 43.54 O +ATOM 1138 CB THR A 154 -35.697 12.392 66.437 1.00 41.95 C +ATOM 1139 OG1 THR A 154 -34.934 11.343 65.829 1.00 42.24 O +ATOM 1140 CG2 THR A 154 -36.683 12.960 65.423 1.00 41.66 C +ATOM 1141 N PRO A 155 -33.776 12.433 68.921 1.00 42.95 N +ATOM 1142 CA PRO A 155 -32.681 11.783 69.641 1.00 42.45 C +ATOM 1143 C PRO A 155 -32.171 10.533 68.931 1.00 42.65 C +ATOM 1144 O PRO A 155 -30.982 10.223 68.984 1.00 42.96 O +ATOM 1145 CB PRO A 155 -33.308 11.474 70.999 1.00 42.59 C +ATOM 1146 CG PRO A 155 -34.247 12.629 71.186 1.00 42.07 C +ATOM 1147 CD PRO A 155 -34.905 12.711 69.825 1.00 42.03 C +ATOM 1148 N GLU A 156 -33.073 9.825 68.257 1.00 42.59 N +ATOM 1149 CA GLU A 156 -32.709 8.601 67.552 1.00 42.96 C +ATOM 1150 C GLU A 156 -31.702 8.845 66.432 1.00 43.20 C +ATOM 1151 O GLU A 156 -30.761 8.066 66.255 1.00 43.44 O +ATOM 1152 CB GLU A 156 -33.958 7.923 66.978 1.00 41.80 C +ATOM 1153 N GLN A 157 -31.895 9.918 65.671 1.00 41.90 N +ATOM 1154 CA GLN A 157 -30.977 10.209 64.580 1.00 41.22 C +ATOM 1155 C GLN A 157 -29.705 10.892 65.074 1.00 39.37 C +ATOM 1156 O GLN A 157 -28.641 10.749 64.473 1.00 39.33 O +ATOM 1157 CB GLN A 157 -31.676 11.036 63.490 1.00 40.68 C +ATOM 1158 CG GLN A 157 -32.506 12.204 63.974 1.00 42.75 C +ATOM 1159 CD GLN A 157 -33.536 12.649 62.941 1.00 42.60 C +ATOM 1160 OE1 GLN A 157 -34.282 13.603 63.162 1.00 44.68 O +ATOM 1161 NE2 GLN A 157 -33.582 11.952 61.809 1.00 40.28 N +ATOM 1162 N VAL A 158 -29.805 11.611 66.183 1.00 37.05 N +ATOM 1163 CA VAL A 158 -28.636 12.270 66.736 1.00 35.90 C +ATOM 1164 C VAL A 158 -27.616 11.205 67.118 1.00 36.80 C +ATOM 1165 O VAL A 158 -26.406 11.437 67.050 1.00 36.70 O +ATOM 1166 CB VAL A 158 -29.003 13.106 67.973 1.00 35.04 C +ATOM 1167 CG1 VAL A 158 -27.750 13.646 68.633 1.00 33.44 C +ATOM 1168 CG2 VAL A 158 -29.909 14.256 67.557 1.00 35.89 C +ATOM 1169 N LYS A 159 -28.113 10.034 67.511 1.00 36.03 N +ATOM 1170 CA LYS A 159 -27.250 8.921 67.900 1.00 36.96 C +ATOM 1171 C LYS A 159 -26.385 8.480 66.724 1.00 35.65 C +ATOM 1172 O LYS A 159 -25.249 8.050 66.906 1.00 36.11 O +ATOM 1173 CB LYS A 159 -28.088 7.724 68.379 1.00 37.97 C +ATOM 1174 CG LYS A 159 -28.856 7.947 69.677 1.00 40.78 C +ATOM 1175 CD LYS A 159 -29.668 6.713 70.069 1.00 41.13 C +ATOM 1176 N GLN A 160 -26.928 8.597 65.517 1.00 35.02 N +ATOM 1177 CA GLN A 160 -26.213 8.185 64.319 1.00 34.04 C +ATOM 1178 C GLN A 160 -25.357 9.285 63.709 1.00 33.37 C +ATOM 1179 O GLN A 160 -24.579 9.035 62.791 1.00 31.73 O +ATOM 1180 CB GLN A 160 -27.206 7.662 63.283 1.00 35.90 C +ATOM 1181 CG GLN A 160 -28.018 6.486 63.782 1.00 41.13 C +ATOM 1182 CD GLN A 160 -28.863 5.852 62.701 1.00 44.98 C +ATOM 1183 OE1 GLN A 160 -29.702 6.511 62.082 1.00 46.98 O +ATOM 1184 NE2 GLN A 160 -28.650 4.559 62.467 1.00 48.18 N +ATOM 1185 N ALA A 161 -25.492 10.502 64.218 1.00 30.94 N +ATOM 1186 CA ALA A 161 -24.704 11.604 63.693 1.00 29.13 C +ATOM 1187 C ALA A 161 -23.280 11.530 64.233 1.00 29.42 C +ATOM 1188 O ALA A 161 -23.010 10.863 65.234 1.00 26.62 O +ATOM 1189 CB ALA A 161 -25.337 12.933 64.074 1.00 29.04 C +ATOM 1190 N VAL A 162 -22.370 12.214 63.557 1.00 26.91 N +ATOM 1191 CA VAL A 162 -20.983 12.244 63.979 1.00 25.04 C +ATOM 1192 C VAL A 162 -20.549 13.699 64.038 1.00 24.66 C +ATOM 1193 O VAL A 162 -20.678 14.435 63.064 1.00 25.96 O +ATOM 1194 CB VAL A 162 -20.067 11.492 62.983 1.00 25.44 C +ATOM 1195 CG1 VAL A 162 -18.624 11.525 63.479 1.00 24.50 C +ATOM 1196 CG2 VAL A 162 -20.546 10.054 62.806 1.00 23.61 C +ATOM 1197 N ILE A 163 -20.061 14.126 65.191 1.00 25.06 N +ATOM 1198 CA ILE A 163 -19.596 15.490 65.328 1.00 26.23 C +ATOM 1199 C ILE A 163 -18.080 15.452 65.318 1.00 26.87 C +ATOM 1200 O ILE A 163 -17.469 14.584 65.944 1.00 27.78 O +ATOM 1201 CB ILE A 163 -20.059 16.129 66.645 1.00 27.74 C +ATOM 1202 CG1 ILE A 163 -21.583 16.223 66.670 1.00 26.84 C +ATOM 1203 CG2 ILE A 163 -19.426 17.514 66.800 1.00 24.92 C +ATOM 1204 CD1 ILE A 163 -22.125 16.838 67.944 1.00 29.23 C +ATOM 1205 N ALA A 164 -17.478 16.389 64.596 1.00 25.61 N +ATOM 1206 CA ALA A 164 -16.032 16.462 64.517 1.00 26.77 C +ATOM 1207 C ALA A 164 -15.569 17.823 65.006 1.00 27.67 C +ATOM 1208 O ALA A 164 -15.735 18.834 64.318 1.00 27.90 O +ATOM 1209 CB ALA A 164 -15.565 16.230 63.089 1.00 24.20 C +ATOM 1210 N TYR A 165 -15.003 17.844 66.208 1.00 27.25 N +ATOM 1211 CA TYR A 165 -14.501 19.080 66.778 1.00 26.55 C +ATOM 1212 C TYR A 165 -13.122 19.334 66.181 1.00 26.20 C +ATOM 1213 O TYR A 165 -12.232 18.493 66.276 1.00 24.77 O +ATOM 1214 CB TYR A 165 -14.399 18.976 68.301 1.00 25.55 C +ATOM 1215 CG TYR A 165 -13.581 20.096 68.888 1.00 25.49 C +ATOM 1216 CD1 TYR A 165 -13.947 21.428 68.681 1.00 26.23 C +ATOM 1217 CD2 TYR A 165 -12.403 19.837 69.584 1.00 25.99 C +ATOM 1218 CE1 TYR A 165 -13.157 22.469 69.141 1.00 25.96 C +ATOM 1219 CE2 TYR A 165 -11.603 20.876 70.051 1.00 26.50 C +ATOM 1220 CZ TYR A 165 -11.988 22.188 69.823 1.00 27.19 C +ATOM 1221 OH TYR A 165 -11.198 23.223 70.255 1.00 31.53 O +ATOM 1222 N GLU A 166 -12.950 20.494 65.559 1.00 26.13 N +ATOM 1223 CA GLU A 166 -11.677 20.822 64.942 1.00 27.59 C +ATOM 1224 C GLU A 166 -11.229 22.246 65.213 1.00 29.04 C +ATOM 1225 O GLU A 166 -11.719 23.186 64.588 1.00 30.28 O +ATOM 1226 CB GLU A 166 -11.748 20.622 63.429 1.00 28.40 C +ATOM 1227 CG GLU A 166 -12.077 19.216 62.981 1.00 29.31 C +ATOM 1228 CD GLU A 166 -11.693 18.982 61.531 1.00 31.59 C +ATOM 1229 OE1 GLU A 166 -12.222 19.694 60.649 1.00 32.31 O +ATOM 1230 OE2 GLU A 166 -10.857 18.087 61.278 1.00 30.91 O +ATOM 1231 N PRO A 167 -10.294 22.429 66.154 1.00 28.49 N +ATOM 1232 CA PRO A 167 -9.846 23.797 66.417 1.00 29.51 C +ATOM 1233 C PRO A 167 -9.356 24.339 65.079 1.00 29.35 C +ATOM 1234 O PRO A 167 -8.435 23.780 64.486 1.00 29.49 O +ATOM 1235 CB PRO A 167 -8.702 23.603 67.406 1.00 28.53 C +ATOM 1236 CG PRO A 167 -9.079 22.337 68.124 1.00 29.16 C +ATOM 1237 CD PRO A 167 -9.583 21.460 67.004 1.00 27.52 C +ATOM 1238 N ILE A 168 -9.982 25.398 64.586 1.00 29.00 N +ATOM 1239 CA ILE A 168 -9.571 25.954 63.307 1.00 29.78 C +ATOM 1240 C ILE A 168 -8.056 26.144 63.275 1.00 30.18 C +ATOM 1241 O ILE A 168 -7.397 25.807 62.288 1.00 30.32 O +ATOM 1242 CB ILE A 168 -10.253 27.304 63.042 1.00 28.86 C +ATOM 1243 CG1 ILE A 168 -11.769 27.122 63.023 1.00 28.79 C +ATOM 1244 CG2 ILE A 168 -9.777 27.871 61.714 1.00 26.89 C +ATOM 1245 CD1 ILE A 168 -12.537 28.429 62.909 1.00 29.11 C +ATOM 1246 N TRP A 169 -7.510 26.669 64.365 1.00 28.88 N +ATOM 1247 CA TRP A 169 -6.075 26.914 64.464 1.00 30.22 C +ATOM 1248 C TRP A 169 -5.229 25.645 64.382 1.00 29.77 C +ATOM 1249 O TRP A 169 -4.022 25.719 64.164 1.00 30.83 O +ATOM 1250 CB TRP A 169 -5.752 27.660 65.769 1.00 27.94 C +ATOM 1251 CG TRP A 169 -6.384 27.056 66.984 1.00 26.90 C +ATOM 1252 CD1 TRP A 169 -7.604 27.368 67.513 1.00 27.36 C +ATOM 1253 CD2 TRP A 169 -5.840 26.020 67.812 1.00 26.08 C +ATOM 1254 NE1 TRP A 169 -7.854 26.591 68.621 1.00 26.60 N +ATOM 1255 CE2 TRP A 169 -6.788 25.755 68.828 1.00 27.15 C +ATOM 1256 CE3 TRP A 169 -4.643 25.287 67.795 1.00 26.97 C +ATOM 1257 CZ2 TRP A 169 -6.578 24.786 69.819 1.00 25.56 C +ATOM 1258 CZ3 TRP A 169 -4.433 24.323 68.783 1.00 25.13 C +ATOM 1259 CH2 TRP A 169 -5.399 24.083 69.780 1.00 25.31 C +ATOM 1260 N ALA A 170 -5.860 24.486 64.549 1.00 30.68 N +ATOM 1261 CA ALA A 170 -5.143 23.213 64.501 1.00 29.78 C +ATOM 1262 C ALA A 170 -5.240 22.492 63.156 1.00 31.22 C +ATOM 1263 O ALA A 170 -4.538 21.503 62.927 1.00 32.15 O +ATOM 1264 CB ALA A 170 -5.641 22.298 65.610 1.00 27.88 C +ATOM 1265 N ILE A 171 -6.099 22.979 62.265 1.00 30.52 N +ATOM 1266 CA ILE A 171 -6.260 22.344 60.960 1.00 31.68 C +ATOM 1267 C ILE A 171 -5.089 22.589 60.015 1.00 31.46 C +ATOM 1268 O ILE A 171 -4.796 23.727 59.658 1.00 29.47 O +ATOM 1269 CB ILE A 171 -7.552 22.813 60.260 1.00 32.04 C +ATOM 1270 CG1 ILE A 171 -8.765 22.415 61.100 1.00 31.76 C +ATOM 1271 CG2 ILE A 171 -7.648 22.193 58.868 1.00 30.50 C +ATOM 1272 CD1 ILE A 171 -10.060 23.017 60.621 1.00 31.19 C +ATOM 1273 N GLY A 172 -4.432 21.498 59.622 1.00 32.59 N +ATOM 1274 CA GLY A 172 -3.308 21.553 58.703 1.00 32.12 C +ATOM 1275 C GLY A 172 -2.136 22.419 59.115 1.00 34.03 C +ATOM 1276 O GLY A 172 -1.254 22.698 58.300 1.00 33.33 O +ATOM 1277 N THR A 173 -2.114 22.832 60.379 1.00 34.58 N +ATOM 1278 CA THR A 173 -1.051 23.689 60.890 1.00 36.70 C +ATOM 1279 C THR A 173 0.094 22.916 61.536 1.00 38.50 C +ATOM 1280 O THR A 173 1.173 23.466 61.770 1.00 39.47 O +ATOM 1281 CB THR A 173 -1.602 24.678 61.936 1.00 36.77 C +ATOM 1282 OG1 THR A 173 -2.276 23.948 62.969 1.00 37.50 O +ATOM 1283 CG2 THR A 173 -2.573 25.651 61.296 1.00 33.55 C +ATOM 1284 N GLY A 174 -0.135 21.640 61.815 1.00 39.00 N +ATOM 1285 CA GLY A 174 0.893 20.847 62.456 1.00 38.18 C +ATOM 1286 C GLY A 174 0.773 21.027 63.957 1.00 39.88 C +ATOM 1287 O GLY A 174 1.394 20.310 64.740 1.00 41.11 O +ATOM 1288 N LYS A 175 -0.039 21.998 64.361 1.00 39.10 N +ATOM 1289 CA LYS A 175 -0.248 22.273 65.773 1.00 40.32 C +ATOM 1290 C LYS A 175 -1.604 21.727 66.205 1.00 40.34 C +ATOM 1291 O LYS A 175 -2.627 22.396 66.065 1.00 42.10 O +ATOM 1292 CB LYS A 175 -0.186 23.783 66.036 1.00 39.33 C +ATOM 1293 N SER A 176 -1.609 20.506 66.726 1.00 38.56 N +ATOM 1294 CA SER A 176 -2.846 19.888 67.174 1.00 38.50 C +ATOM 1295 C SER A 176 -3.079 20.176 68.649 1.00 38.58 C +ATOM 1296 O SER A 176 -2.139 20.410 69.404 1.00 39.26 O +ATOM 1297 CB SER A 176 -2.792 18.379 66.962 1.00 38.44 C +ATOM 1298 OG SER A 176 -1.824 17.794 67.809 1.00 40.28 O +ATOM 1299 N SER A 177 -4.340 20.161 69.055 1.00 37.67 N +ATOM 1300 CA SER A 177 -4.681 20.405 70.442 1.00 38.72 C +ATOM 1301 C SER A 177 -4.134 19.246 71.273 1.00 39.69 C +ATOM 1302 O SER A 177 -3.668 18.243 70.726 1.00 39.92 O +ATOM 1303 CB SER A 177 -6.201 20.494 70.595 1.00 39.30 C +ATOM 1304 OG SER A 177 -6.572 20.771 71.932 1.00 41.89 O +ATOM 1305 N THR A 178 -4.174 19.392 72.593 1.00 38.90 N +ATOM 1306 CA THR A 178 -3.698 18.335 73.474 1.00 36.54 C +ATOM 1307 C THR A 178 -4.871 17.388 73.685 1.00 35.85 C +ATOM 1308 O THR A 178 -6.026 17.808 73.645 1.00 35.97 O +ATOM 1309 CB THR A 178 -3.244 18.894 74.851 1.00 36.51 C +ATOM 1310 OG1 THR A 178 -4.346 19.544 75.497 1.00 32.46 O +ATOM 1311 CG2 THR A 178 -2.105 19.895 74.675 1.00 36.76 C +ATOM 1312 N PRO A 179 -4.593 16.096 73.892 1.00 34.85 N +ATOM 1313 CA PRO A 179 -5.678 15.138 74.103 1.00 36.31 C +ATOM 1314 C PRO A 179 -6.600 15.569 75.239 1.00 38.61 C +ATOM 1315 O PRO A 179 -7.824 15.492 75.121 1.00 38.30 O +ATOM 1316 CB PRO A 179 -4.932 13.847 74.412 1.00 36.02 C +ATOM 1317 CG PRO A 179 -3.700 13.981 73.566 1.00 35.30 C +ATOM 1318 CD PRO A 179 -3.292 15.411 73.815 1.00 34.78 C +ATOM 1319 N GLU A 180 -6.003 16.033 76.334 1.00 40.87 N +ATOM 1320 CA GLU A 180 -6.766 16.478 77.499 1.00 43.30 C +ATOM 1321 C GLU A 180 -7.739 17.585 77.121 1.00 42.17 C +ATOM 1322 O GLU A 180 -8.940 17.487 77.376 1.00 41.02 O +ATOM 1323 CB GLU A 180 -5.829 16.998 78.595 1.00 46.64 C +ATOM 1324 CG GLU A 180 -4.784 16.005 79.081 1.00 51.06 C +ATOM 1325 CD GLU A 180 -3.739 15.686 78.025 1.00 54.49 C +ATOM 1326 OE1 GLU A 180 -3.272 16.630 77.348 1.00 54.77 O +ATOM 1327 OE2 GLU A 180 -3.379 14.494 77.882 1.00 55.52 O +ATOM 1328 N ASP A 181 -7.207 18.643 76.517 1.00 41.63 N +ATOM 1329 CA ASP A 181 -8.018 19.777 76.105 1.00 41.40 C +ATOM 1330 C ASP A 181 -9.124 19.352 75.137 1.00 40.95 C +ATOM 1331 O ASP A 181 -10.292 19.697 75.323 1.00 41.11 O +ATOM 1332 CB ASP A 181 -7.132 20.837 75.456 1.00 43.34 C +ATOM 1333 CG ASP A 181 -7.928 22.006 74.919 1.00 48.97 C +ATOM 1334 OD1 ASP A 181 -8.599 22.689 75.725 1.00 49.94 O +ATOM 1335 OD2 ASP A 181 -7.888 22.238 73.689 1.00 50.89 O +ATOM 1336 N ALA A 182 -8.752 18.600 74.107 1.00 38.85 N +ATOM 1337 CA ALA A 182 -9.716 18.128 73.122 1.00 37.86 C +ATOM 1338 C ALA A 182 -10.792 17.292 73.811 1.00 37.37 C +ATOM 1339 O ALA A 182 -11.966 17.319 73.427 1.00 36.29 O +ATOM 1340 CB ALA A 182 -9.005 17.302 72.055 1.00 36.99 C +ATOM 1341 N ASN A 183 -10.387 16.547 74.834 1.00 36.51 N +ATOM 1342 CA ASN A 183 -11.327 15.721 75.576 1.00 36.03 C +ATOM 1343 C ASN A 183 -12.307 16.621 76.320 1.00 35.31 C +ATOM 1344 O ASN A 183 -13.478 16.286 76.466 1.00 34.46 O +ATOM 1345 CB ASN A 183 -10.586 14.831 76.573 1.00 36.53 C +ATOM 1346 CG ASN A 183 -11.501 13.828 77.249 1.00 37.54 C +ATOM 1347 OD1 ASN A 183 -12.034 12.920 76.606 1.00 37.93 O +ATOM 1348 ND2 ASN A 183 -11.691 13.989 78.553 1.00 36.60 N +ATOM 1349 N SER A 184 -11.821 17.769 76.786 1.00 35.81 N +ATOM 1350 CA SER A 184 -12.664 18.717 77.508 1.00 36.25 C +ATOM 1351 C SER A 184 -13.714 19.285 76.571 1.00 34.71 C +ATOM 1352 O SER A 184 -14.904 19.286 76.883 1.00 34.87 O +ATOM 1353 CB SER A 184 -11.824 19.865 78.070 1.00 37.25 C +ATOM 1354 OG SER A 184 -10.826 19.380 78.947 1.00 44.28 O +ATOM 1355 N VAL A 185 -13.258 19.772 75.422 1.00 33.66 N +ATOM 1356 CA VAL A 185 -14.151 20.346 74.429 1.00 33.70 C +ATOM 1357 C VAL A 185 -15.158 19.307 73.955 1.00 33.50 C +ATOM 1358 O VAL A 185 -16.354 19.588 73.865 1.00 32.44 O +ATOM 1359 CB VAL A 185 -13.368 20.871 73.209 1.00 36.18 C +ATOM 1360 CG1 VAL A 185 -14.338 21.441 72.176 1.00 34.34 C +ATOM 1361 CG2 VAL A 185 -12.364 21.929 73.654 1.00 33.50 C +ATOM 1362 N CYS A 186 -14.676 18.105 73.656 1.00 32.47 N +ATOM 1363 CA CYS A 186 -15.571 17.050 73.200 1.00 34.67 C +ATOM 1364 C CYS A 186 -16.525 16.671 74.314 1.00 34.48 C +ATOM 1365 O CYS A 186 -17.694 16.366 74.066 1.00 35.73 O +ATOM 1366 CB CYS A 186 -14.776 15.827 72.743 1.00 34.84 C +ATOM 1367 SG CYS A 186 -13.917 16.101 71.179 1.00 38.16 S +ATOM 1368 N GLY A 187 -16.017 16.693 75.544 1.00 35.11 N +ATOM 1369 CA GLY A 187 -16.840 16.367 76.691 1.00 34.53 C +ATOM 1370 C GLY A 187 -17.964 17.376 76.789 1.00 34.19 C +ATOM 1371 O GLY A 187 -19.118 17.018 77.019 1.00 34.27 O +ATOM 1372 N HIS A 188 -17.625 18.646 76.601 1.00 35.24 N +ATOM 1373 CA HIS A 188 -18.617 19.705 76.658 1.00 36.51 C +ATOM 1374 C HIS A 188 -19.679 19.471 75.588 1.00 37.34 C +ATOM 1375 O HIS A 188 -20.882 19.566 75.859 1.00 38.31 O +ATOM 1376 CB HIS A 188 -17.954 21.065 76.439 1.00 39.01 C +ATOM 1377 CG HIS A 188 -18.907 22.216 76.529 1.00 42.32 C +ATOM 1378 ND1 HIS A 188 -19.627 22.496 77.670 1.00 43.63 N +ATOM 1379 CD2 HIS A 188 -19.276 23.142 75.614 1.00 43.99 C +ATOM 1380 CE1 HIS A 188 -20.401 23.545 77.453 1.00 45.30 C +ATOM 1381 NE2 HIS A 188 -20.207 23.956 76.213 1.00 45.77 N +ATOM 1382 N ILE A 189 -19.230 19.159 74.375 1.00 36.12 N +ATOM 1383 CA ILE A 189 -20.139 18.904 73.265 1.00 34.14 C +ATOM 1384 C ILE A 189 -21.115 17.808 73.645 1.00 34.26 C +ATOM 1385 O ILE A 189 -22.329 17.987 73.552 1.00 34.77 O +ATOM 1386 CB ILE A 189 -19.373 18.471 71.986 1.00 34.72 C +ATOM 1387 CG1 ILE A 189 -18.525 19.638 71.473 1.00 34.15 C +ATOM 1388 CG2 ILE A 189 -20.353 18.019 70.909 1.00 31.84 C +ATOM 1389 CD1 ILE A 189 -17.672 19.312 70.269 1.00 30.65 C +ATOM 1390 N ARG A 190 -20.579 16.676 74.086 1.00 33.85 N +ATOM 1391 CA ARG A 190 -21.411 15.545 74.472 1.00 34.97 C +ATOM 1392 C ARG A 190 -22.437 15.963 75.520 1.00 36.43 C +ATOM 1393 O ARG A 190 -23.569 15.477 75.523 1.00 36.85 O +ATOM 1394 CB ARG A 190 -20.540 14.409 75.013 1.00 32.26 C +ATOM 1395 CG ARG A 190 -21.281 13.092 75.177 1.00 32.56 C +ATOM 1396 CD ARG A 190 -20.358 12.002 75.689 1.00 32.84 C +ATOM 1397 NE ARG A 190 -19.170 11.866 74.848 1.00 37.47 N +ATOM 1398 CZ ARG A 190 -19.164 11.343 73.624 1.00 35.99 C +ATOM 1399 NH1 ARG A 190 -20.288 10.889 73.081 1.00 35.08 N +ATOM 1400 NH2 ARG A 190 -18.032 11.291 72.936 1.00 35.13 N +ATOM 1401 N SER A 191 -22.037 16.864 76.413 1.00 38.37 N +ATOM 1402 CA SER A 191 -22.934 17.346 77.457 1.00 39.98 C +ATOM 1403 C SER A 191 -24.073 18.117 76.813 1.00 39.32 C +ATOM 1404 O SER A 191 -25.236 17.943 77.176 1.00 39.61 O +ATOM 1405 CB SER A 191 -22.181 18.252 78.438 1.00 41.96 C +ATOM 1406 OG SER A 191 -21.248 17.505 79.202 1.00 45.05 O +ATOM 1407 N VAL A 192 -23.721 18.970 75.854 1.00 39.25 N +ATOM 1408 CA VAL A 192 -24.695 19.774 75.121 1.00 37.28 C +ATOM 1409 C VAL A 192 -25.684 18.848 74.422 1.00 36.97 C +ATOM 1410 O VAL A 192 -26.891 19.090 74.420 1.00 37.52 O +ATOM 1411 CB VAL A 192 -24.000 20.651 74.060 1.00 36.22 C +ATOM 1412 CG1 VAL A 192 -25.032 21.427 73.269 1.00 36.27 C +ATOM 1413 CG2 VAL A 192 -23.023 21.600 74.733 1.00 34.72 C +ATOM 1414 N VAL A 193 -25.163 17.781 73.829 1.00 36.41 N +ATOM 1415 CA VAL A 193 -26.008 16.819 73.143 1.00 37.49 C +ATOM 1416 C VAL A 193 -26.940 16.185 74.162 1.00 39.12 C +ATOM 1417 O VAL A 193 -28.085 15.855 73.853 1.00 40.09 O +ATOM 1418 CB VAL A 193 -25.163 15.714 72.461 1.00 36.05 C +ATOM 1419 CG1 VAL A 193 -26.057 14.568 72.010 1.00 34.99 C +ATOM 1420 CG2 VAL A 193 -24.419 16.297 71.268 1.00 34.37 C +ATOM 1421 N SER A 194 -26.444 16.027 75.383 1.00 40.36 N +ATOM 1422 CA SER A 194 -27.229 15.428 76.453 1.00 44.07 C +ATOM 1423 C SER A 194 -28.332 16.380 76.915 1.00 43.89 C +ATOM 1424 O SER A 194 -29.499 15.997 77.010 1.00 43.01 O +ATOM 1425 CB SER A 194 -26.318 15.071 77.631 1.00 44.94 C +ATOM 1426 OG SER A 194 -26.998 14.258 78.572 1.00 49.35 O +ATOM 1427 N ARG A 195 -27.952 17.624 77.193 1.00 45.18 N +ATOM 1428 CA ARG A 195 -28.904 18.631 77.645 1.00 46.07 C +ATOM 1429 C ARG A 195 -29.980 18.894 76.598 1.00 46.34 C +ATOM 1430 O ARG A 195 -31.035 19.437 76.917 1.00 48.26 O +ATOM 1431 CB ARG A 195 -28.177 19.942 77.973 1.00 44.96 C +ATOM 1432 N LEU A 196 -29.719 18.505 75.353 1.00 45.84 N +ATOM 1433 CA LEU A 196 -30.682 18.724 74.277 1.00 44.78 C +ATOM 1434 C LEU A 196 -31.408 17.471 73.813 1.00 44.61 C +ATOM 1435 O LEU A 196 -32.578 17.534 73.440 1.00 45.35 O +ATOM 1436 CB LEU A 196 -29.997 19.359 73.063 1.00 44.92 C +ATOM 1437 CG LEU A 196 -29.424 20.772 73.188 1.00 45.10 C +ATOM 1438 CD1 LEU A 196 -28.795 21.180 71.867 1.00 44.79 C +ATOM 1439 CD2 LEU A 196 -30.519 21.744 73.573 1.00 45.34 C +ATOM 1440 N PHE A 197 -30.724 16.333 73.830 1.00 44.64 N +ATOM 1441 CA PHE A 197 -31.332 15.091 73.362 1.00 45.19 C +ATOM 1442 C PHE A 197 -31.349 13.968 74.389 1.00 45.80 C +ATOM 1443 O PHE A 197 -31.683 12.828 74.064 1.00 45.64 O +ATOM 1444 CB PHE A 197 -30.604 14.625 72.100 1.00 44.14 C +ATOM 1445 CG PHE A 197 -30.611 15.641 70.996 1.00 42.33 C +ATOM 1446 CD1 PHE A 197 -31.684 15.721 70.113 1.00 40.78 C +ATOM 1447 CD2 PHE A 197 -29.567 16.555 70.872 1.00 40.62 C +ATOM 1448 CE1 PHE A 197 -31.720 16.704 69.117 1.00 40.02 C +ATOM 1449 CE2 PHE A 197 -29.592 17.541 69.882 1.00 41.53 C +ATOM 1450 CZ PHE A 197 -30.673 17.615 69.002 1.00 39.90 C +ATOM 1451 N GLY A 198 -30.997 14.286 75.628 1.00 46.86 N +ATOM 1452 CA GLY A 198 -30.984 13.266 76.657 1.00 47.83 C +ATOM 1453 C GLY A 198 -29.673 12.506 76.655 1.00 49.01 C +ATOM 1454 O GLY A 198 -28.939 12.537 75.668 1.00 48.34 O +ATOM 1455 N PRO A 199 -29.358 11.798 77.748 1.00 50.44 N +ATOM 1456 CA PRO A 199 -28.125 11.019 77.897 1.00 50.24 C +ATOM 1457 C PRO A 199 -27.994 9.825 76.948 1.00 49.91 C +ATOM 1458 O PRO A 199 -26.890 9.489 76.519 1.00 52.16 O +ATOM 1459 CB PRO A 199 -28.172 10.594 79.360 1.00 49.93 C +ATOM 1460 CG PRO A 199 -29.638 10.387 79.577 1.00 50.26 C +ATOM 1461 CD PRO A 199 -30.233 11.613 78.921 1.00 49.89 C +ATOM 1462 N GLU A 200 -29.113 9.183 76.628 1.00 48.11 N +ATOM 1463 CA GLU A 200 -29.088 8.030 75.734 1.00 46.77 C +ATOM 1464 C GLU A 200 -28.445 8.396 74.399 1.00 45.89 C +ATOM 1465 O GLU A 200 -27.706 7.604 73.816 1.00 44.69 O +ATOM 1466 CB GLU A 200 -30.510 7.507 75.497 1.00 46.62 C +ATOM 1467 N ALA A 201 -28.726 9.605 73.925 1.00 44.23 N +ATOM 1468 CA ALA A 201 -28.182 10.069 72.659 1.00 43.26 C +ATOM 1469 C ALA A 201 -26.762 10.584 72.827 1.00 44.29 C +ATOM 1470 O ALA A 201 -25.918 10.387 71.955 1.00 44.14 O +ATOM 1471 CB ALA A 201 -29.067 11.162 72.084 1.00 42.73 C +ATOM 1472 N ALA A 202 -26.501 11.242 73.951 1.00 43.83 N +ATOM 1473 CA ALA A 202 -25.181 11.793 74.218 1.00 44.06 C +ATOM 1474 C ALA A 202 -24.114 10.713 74.375 1.00 45.66 C +ATOM 1475 O ALA A 202 -22.945 10.941 74.066 1.00 46.31 O +ATOM 1476 CB ALA A 202 -25.227 12.663 75.463 1.00 44.18 C +ATOM 1477 N GLU A 203 -24.514 9.540 74.854 1.00 46.02 N +ATOM 1478 CA GLU A 203 -23.568 8.443 75.049 1.00 45.70 C +ATOM 1479 C GLU A 203 -23.360 7.616 73.786 1.00 45.01 C +ATOM 1480 O GLU A 203 -22.387 6.862 73.681 1.00 46.30 O +ATOM 1481 CB GLU A 203 -24.032 7.526 76.191 1.00 46.85 C +ATOM 1482 CG GLU A 203 -23.761 8.078 77.588 1.00 46.96 C +ATOM 1483 N ALA A 204 -24.271 7.758 72.829 1.00 41.55 N +ATOM 1484 CA ALA A 204 -24.176 7.015 71.580 1.00 38.89 C +ATOM 1485 C ALA A 204 -23.508 7.834 70.480 1.00 37.43 C +ATOM 1486 O ALA A 204 -22.725 7.305 69.685 1.00 36.03 O +ATOM 1487 CB ALA A 204 -25.557 6.574 71.129 1.00 38.65 C +ATOM 1488 N ILE A 205 -23.813 9.126 70.436 1.00 34.76 N +ATOM 1489 CA ILE A 205 -23.236 9.981 69.415 1.00 32.97 C +ATOM 1490 C ILE A 205 -21.719 9.927 69.495 1.00 34.06 C +ATOM 1491 O ILE A 205 -21.133 9.958 70.579 1.00 35.08 O +ATOM 1492 CB ILE A 205 -23.696 11.446 69.556 1.00 30.52 C +ATOM 1493 CG1 ILE A 205 -23.297 12.227 68.300 1.00 29.47 C +ATOM 1494 CG2 ILE A 205 -23.070 12.080 70.792 1.00 28.36 C +ATOM 1495 CD1 ILE A 205 -23.786 13.664 68.277 1.00 27.48 C +ATOM 1496 N ARG A 206 -21.082 9.837 68.336 1.00 32.45 N +ATOM 1497 CA ARG A 206 -19.637 9.779 68.290 1.00 32.38 C +ATOM 1498 C ARG A 206 -19.057 11.145 67.956 1.00 31.71 C +ATOM 1499 O ARG A 206 -19.530 11.843 67.058 1.00 29.02 O +ATOM 1500 CB ARG A 206 -19.212 8.708 67.289 1.00 31.04 C +ATOM 1501 CG ARG A 206 -19.768 7.357 67.705 1.00 29.34 C +ATOM 1502 CD ARG A 206 -19.470 6.281 66.722 1.00 28.76 C +ATOM 1503 NE ARG A 206 -20.218 6.418 65.481 1.00 27.03 N +ATOM 1504 CZ ARG A 206 -19.902 5.761 64.373 1.00 27.30 C +ATOM 1505 NH1 ARG A 206 -18.857 4.942 64.375 1.00 28.25 N +ATOM 1506 NH2 ARG A 206 -20.623 5.915 63.272 1.00 29.39 N +ATOM 1507 N ILE A 207 -18.043 11.525 68.723 1.00 30.47 N +ATOM 1508 CA ILE A 207 -17.380 12.803 68.562 1.00 31.19 C +ATOM 1509 C ILE A 207 -15.913 12.572 68.219 1.00 31.76 C +ATOM 1510 O ILE A 207 -15.185 11.914 68.966 1.00 32.47 O +ATOM 1511 CB ILE A 207 -17.482 13.628 69.864 1.00 32.39 C +ATOM 1512 CG1 ILE A 207 -18.953 13.739 70.279 1.00 31.45 C +ATOM 1513 CG2 ILE A 207 -16.857 15.013 69.664 1.00 31.05 C +ATOM 1514 CD1 ILE A 207 -19.187 14.498 71.562 1.00 33.21 C +ATOM 1515 N GLN A 208 -15.488 13.108 67.080 1.00 29.57 N +ATOM 1516 CA GLN A 208 -14.110 12.956 66.644 1.00 27.12 C +ATOM 1517 C GLN A 208 -13.345 14.227 66.924 1.00 26.69 C +ATOM 1518 O GLN A 208 -13.928 15.299 67.113 1.00 25.39 O +ATOM 1519 CB GLN A 208 -14.018 12.733 65.134 1.00 25.69 C +ATOM 1520 CG GLN A 208 -14.850 11.627 64.543 1.00 23.58 C +ATOM 1521 CD GLN A 208 -14.834 11.697 63.028 1.00 22.59 C +ATOM 1522 OE1 GLN A 208 -15.185 12.725 62.445 1.00 21.37 O +ATOM 1523 NE2 GLN A 208 -14.418 10.613 62.382 1.00 20.20 N +ATOM 1524 N TYR A 209 -12.028 14.094 66.945 1.00 25.39 N +ATOM 1525 CA TYR A 209 -11.172 15.244 67.108 1.00 24.92 C +ATOM 1526 C TYR A 209 -10.570 15.420 65.724 1.00 24.66 C +ATOM 1527 O TYR A 209 -10.324 14.441 65.015 1.00 25.29 O +ATOM 1528 CB TYR A 209 -10.045 15.001 68.113 1.00 25.90 C +ATOM 1529 CG TYR A 209 -8.989 16.072 67.988 1.00 24.27 C +ATOM 1530 CD1 TYR A 209 -9.279 17.397 68.324 1.00 25.17 C +ATOM 1531 CD2 TYR A 209 -7.749 15.793 67.417 1.00 22.12 C +ATOM 1532 CE1 TYR A 209 -8.368 18.416 68.083 1.00 24.36 C +ATOM 1533 CE2 TYR A 209 -6.830 16.806 67.170 1.00 24.49 C +ATOM 1534 CZ TYR A 209 -7.149 18.116 67.505 1.00 25.44 C +ATOM 1535 OH TYR A 209 -6.261 19.131 67.245 1.00 29.00 O +ATOM 1536 N GLY A 210 -10.339 16.661 65.330 1.00 24.53 N +ATOM 1537 CA GLY A 210 -9.761 16.904 64.029 1.00 25.14 C +ATOM 1538 C GLY A 210 -8.803 18.067 64.088 1.00 25.33 C +ATOM 1539 O GLY A 210 -9.033 19.030 64.814 1.00 26.73 O +ATOM 1540 N GLY A 211 -7.728 17.980 63.318 1.00 25.84 N +ATOM 1541 CA GLY A 211 -6.750 19.043 63.303 1.00 26.05 C +ATOM 1542 C GLY A 211 -5.377 18.502 63.617 1.00 27.84 C +ATOM 1543 O GLY A 211 -5.054 18.218 64.774 1.00 26.33 O +ATOM 1544 N SER A 212 -4.580 18.333 62.568 1.00 29.21 N +ATOM 1545 CA SER A 212 -3.215 17.846 62.691 1.00 29.78 C +ATOM 1546 C SER A 212 -3.094 16.472 63.323 1.00 29.91 C +ATOM 1547 O SER A 212 -2.068 16.154 63.921 1.00 32.18 O +ATOM 1548 CB SER A 212 -2.376 18.842 63.486 1.00 28.84 C +ATOM 1549 OG SER A 212 -2.372 20.102 62.847 1.00 34.70 O +ATOM 1550 N VAL A 213 -4.133 15.656 63.208 1.00 29.45 N +ATOM 1551 CA VAL A 213 -4.052 14.310 63.758 1.00 28.71 C +ATOM 1552 C VAL A 213 -3.085 13.516 62.882 1.00 30.12 C +ATOM 1553 O VAL A 213 -3.145 13.580 61.652 1.00 29.42 O +ATOM 1554 CB VAL A 213 -5.422 13.615 63.772 1.00 26.65 C +ATOM 1555 CG1 VAL A 213 -5.254 12.136 64.084 1.00 24.24 C +ATOM 1556 CG2 VAL A 213 -6.315 14.270 64.811 1.00 26.20 C +ATOM 1557 N LYS A 214 -2.184 12.784 63.524 1.00 31.55 N +ATOM 1558 CA LYS A 214 -1.193 11.987 62.814 1.00 33.00 C +ATOM 1559 C LYS A 214 -1.171 10.557 63.333 1.00 31.85 C +ATOM 1560 O LYS A 214 -1.716 10.258 64.394 1.00 30.05 O +ATOM 1561 CB LYS A 214 0.209 12.589 62.991 1.00 35.52 C +ATOM 1562 CG LYS A 214 0.703 13.465 61.851 1.00 40.54 C +ATOM 1563 CD LYS A 214 0.053 14.832 61.844 1.00 46.22 C +ATOM 1564 CE LYS A 214 0.579 15.661 60.675 1.00 50.23 C +ATOM 1565 NZ LYS A 214 -0.048 17.013 60.595 1.00 51.23 N +ATOM 1566 N PRO A 215 -0.541 9.648 62.578 1.00 33.23 N +ATOM 1567 CA PRO A 215 -0.474 8.256 63.023 1.00 33.87 C +ATOM 1568 C PRO A 215 0.214 8.176 64.386 1.00 34.20 C +ATOM 1569 O PRO A 215 -0.099 7.309 65.198 1.00 34.52 O +ATOM 1570 CB PRO A 215 0.347 7.585 61.923 1.00 33.31 C +ATOM 1571 CG PRO A 215 -0.045 8.361 60.699 1.00 32.74 C +ATOM 1572 CD PRO A 215 -0.027 9.790 61.202 1.00 31.93 C +ATOM 1573 N ASP A 216 1.142 9.096 64.634 1.00 36.08 N +ATOM 1574 CA ASP A 216 1.885 9.107 65.888 1.00 38.29 C +ATOM 1575 C ASP A 216 1.207 9.801 67.069 1.00 37.61 C +ATOM 1576 O ASP A 216 1.778 9.866 68.157 1.00 39.32 O +ATOM 1577 CB ASP A 216 3.292 9.689 65.676 1.00 41.97 C +ATOM 1578 CG ASP A 216 3.277 11.029 64.955 1.00 48.90 C +ATOM 1579 OD1 ASP A 216 2.953 11.061 63.744 1.00 52.27 O +ATOM 1580 OD2 ASP A 216 3.595 12.053 65.600 1.00 49.93 O +ATOM 1581 N ASN A 217 0.000 10.320 66.873 1.00 36.13 N +ATOM 1582 CA ASN A 217 -0.701 10.957 67.984 1.00 34.78 C +ATOM 1583 C ASN A 217 -2.180 10.590 68.037 1.00 33.49 C +ATOM 1584 O ASN A 217 -2.877 10.953 68.982 1.00 32.00 O +ATOM 1585 CB ASN A 217 -0.557 12.487 67.937 1.00 35.36 C +ATOM 1586 CG ASN A 217 -1.320 13.121 66.786 1.00 36.23 C +ATOM 1587 OD1 ASN A 217 -2.410 12.677 66.421 1.00 36.18 O +ATOM 1588 ND2 ASN A 217 -0.759 14.185 66.226 1.00 34.36 N +ATOM 1589 N ILE A 218 -2.657 9.862 67.031 1.00 33.22 N +ATOM 1590 CA ILE A 218 -4.064 9.486 66.996 1.00 33.47 C +ATOM 1591 C ILE A 218 -4.479 8.646 68.200 1.00 34.61 C +ATOM 1592 O ILE A 218 -5.564 8.839 68.753 1.00 34.78 O +ATOM 1593 CB ILE A 218 -4.424 8.723 65.692 1.00 32.54 C +ATOM 1594 CG1 ILE A 218 -5.939 8.496 65.636 1.00 31.93 C +ATOM 1595 CG2 ILE A 218 -3.683 7.392 65.623 1.00 27.95 C +ATOM 1596 CD1 ILE A 218 -6.424 7.842 64.360 1.00 31.93 C +ATOM 1597 N ARG A 219 -3.615 7.722 68.613 1.00 35.19 N +ATOM 1598 CA ARG A 219 -3.921 6.861 69.751 1.00 35.75 C +ATOM 1599 C ARG A 219 -4.144 7.673 71.024 1.00 35.50 C +ATOM 1600 O ARG A 219 -4.981 7.320 71.857 1.00 35.16 O +ATOM 1601 CB ARG A 219 -2.793 5.849 69.967 1.00 37.12 C +ATOM 1602 N ASP A 220 -3.400 8.765 71.170 1.00 35.95 N +ATOM 1603 CA ASP A 220 -3.531 9.616 72.347 1.00 36.70 C +ATOM 1604 C ASP A 220 -4.888 10.293 72.391 1.00 36.36 C +ATOM 1605 O ASP A 220 -5.376 10.647 73.462 1.00 37.17 O +ATOM 1606 CB ASP A 220 -2.434 10.679 72.368 1.00 39.60 C +ATOM 1607 CG ASP A 220 -1.046 10.080 72.295 1.00 42.35 C +ATOM 1608 OD1 ASP A 220 -0.815 9.033 72.941 1.00 41.79 O +ATOM 1609 OD2 ASP A 220 -0.188 10.661 71.598 1.00 43.86 O +ATOM 1610 N PHE A 221 -5.495 10.480 71.224 1.00 35.48 N +ATOM 1611 CA PHE A 221 -6.807 11.109 71.151 1.00 33.67 C +ATOM 1612 C PHE A 221 -7.898 10.069 71.355 1.00 33.41 C +ATOM 1613 O PHE A 221 -8.865 10.310 72.073 1.00 34.37 O +ATOM 1614 CB PHE A 221 -6.985 11.812 69.801 1.00 32.46 C +ATOM 1615 CG PHE A 221 -6.219 13.098 69.686 1.00 30.08 C +ATOM 1616 CD1 PHE A 221 -6.647 14.240 70.361 1.00 31.28 C +ATOM 1617 CD2 PHE A 221 -5.043 13.159 68.946 1.00 30.11 C +ATOM 1618 CE1 PHE A 221 -5.911 15.427 70.305 1.00 30.27 C +ATOM 1619 CE2 PHE A 221 -4.296 14.337 68.882 1.00 29.17 C +ATOM 1620 CZ PHE A 221 -4.732 15.474 69.565 1.00 29.96 C +ATOM 1621 N LEU A 222 -7.734 8.907 70.730 1.00 34.30 N +ATOM 1622 CA LEU A 222 -8.715 7.836 70.855 1.00 35.59 C +ATOM 1623 C LEU A 222 -8.782 7.331 72.284 1.00 37.10 C +ATOM 1624 O LEU A 222 -9.827 6.866 72.734 1.00 37.46 O +ATOM 1625 CB LEU A 222 -8.363 6.677 69.925 1.00 37.65 C +ATOM 1626 CG LEU A 222 -8.507 6.947 68.427 1.00 39.45 C +ATOM 1627 CD1 LEU A 222 -8.003 5.752 67.634 1.00 38.24 C +ATOM 1628 CD2 LEU A 222 -9.962 7.232 68.109 1.00 39.54 C +ATOM 1629 N ALA A 223 -7.660 7.421 72.995 1.00 38.24 N +ATOM 1630 CA ALA A 223 -7.598 6.974 74.380 1.00 38.06 C +ATOM 1631 C ALA A 223 -8.564 7.781 75.241 1.00 38.87 C +ATOM 1632 O ALA A 223 -9.172 7.248 76.166 1.00 40.59 O +ATOM 1633 CB ALA A 223 -6.181 7.110 74.911 1.00 36.78 C +ATOM 1634 N GLN A 224 -8.706 9.066 74.936 1.00 39.18 N +ATOM 1635 CA GLN A 224 -9.614 9.917 75.692 1.00 39.80 C +ATOM 1636 C GLN A 224 -11.019 9.335 75.657 1.00 40.18 C +ATOM 1637 O GLN A 224 -11.471 8.839 74.623 1.00 42.90 O +ATOM 1638 CB GLN A 224 -9.623 11.336 75.119 1.00 40.61 C +ATOM 1639 CG GLN A 224 -8.307 12.080 75.276 1.00 43.73 C +ATOM 1640 CD GLN A 224 -7.824 12.124 76.720 1.00 46.64 C +ATOM 1641 OE1 GLN A 224 -7.341 11.126 77.257 1.00 47.85 O +ATOM 1642 NE2 GLN A 224 -7.962 13.283 77.358 1.00 46.14 N +ATOM 1643 N GLN A 225 -11.706 9.402 76.792 1.00 39.00 N +ATOM 1644 CA GLN A 225 -13.055 8.869 76.919 1.00 38.68 C +ATOM 1645 C GLN A 225 -14.100 9.584 76.064 1.00 38.39 C +ATOM 1646 O GLN A 225 -15.058 8.969 75.597 1.00 38.09 O +ATOM 1647 CB GLN A 225 -13.488 8.915 78.387 1.00 39.20 C +ATOM 1648 N GLN A 226 -13.916 10.881 75.856 1.00 37.88 N +ATOM 1649 CA GLN A 226 -14.872 11.659 75.077 1.00 38.08 C +ATOM 1650 C GLN A 226 -14.607 11.692 73.571 1.00 37.02 C +ATOM 1651 O GLN A 226 -15.437 12.181 72.806 1.00 36.06 O +ATOM 1652 CB GLN A 226 -14.922 13.094 75.612 1.00 40.40 C +ATOM 1653 CG GLN A 226 -15.306 13.189 77.077 1.00 44.77 C +ATOM 1654 CD GLN A 226 -16.537 12.364 77.405 1.00 46.69 C +ATOM 1655 OE1 GLN A 226 -17.589 12.516 76.781 1.00 45.72 O +ATOM 1656 NE2 GLN A 226 -16.410 11.481 78.389 1.00 48.32 N +ATOM 1657 N ILE A 227 -13.459 11.172 73.149 1.00 34.79 N +ATOM 1658 CA ILE A 227 -13.093 11.172 71.735 1.00 34.00 C +ATOM 1659 C ILE A 227 -13.264 9.788 71.114 1.00 33.78 C +ATOM 1660 O ILE A 227 -12.528 8.853 71.429 1.00 36.10 O +ATOM 1661 CB ILE A 227 -11.644 11.672 71.568 1.00 33.14 C +ATOM 1662 CG1 ILE A 227 -11.532 13.074 72.180 1.00 29.06 C +ATOM 1663 CG2 ILE A 227 -11.252 11.681 70.089 1.00 31.89 C +ATOM 1664 CD1 ILE A 227 -10.154 13.665 72.145 1.00 29.18 C +ATOM 1665 N ASP A 228 -14.238 9.674 70.217 1.00 33.36 N +ATOM 1666 CA ASP A 228 -14.562 8.407 69.571 1.00 32.27 C +ATOM 1667 C ASP A 228 -13.964 8.192 68.190 1.00 32.66 C +ATOM 1668 O ASP A 228 -14.329 7.246 67.491 1.00 35.06 O +ATOM 1669 CB ASP A 228 -16.075 8.277 69.480 1.00 31.28 C +ATOM 1670 CG ASP A 228 -16.752 8.589 70.786 1.00 32.30 C +ATOM 1671 OD1 ASP A 228 -16.508 7.859 71.772 1.00 34.61 O +ATOM 1672 OD2 ASP A 228 -17.523 9.567 70.828 1.00 30.96 O +ATOM 1673 N GLY A 229 -13.054 9.064 67.787 1.00 29.88 N +ATOM 1674 CA GLY A 229 -12.454 8.908 66.482 1.00 26.45 C +ATOM 1675 C GLY A 229 -11.787 10.185 66.044 1.00 26.41 C +ATOM 1676 O GLY A 229 -11.640 11.119 66.834 1.00 26.60 O +ATOM 1677 N ALA A 230 -11.390 10.236 64.780 1.00 24.39 N +ATOM 1678 CA ALA A 230 -10.727 11.420 64.269 1.00 23.67 C +ATOM 1679 C ALA A 230 -11.068 11.725 62.820 1.00 23.06 C +ATOM 1680 O ALA A 230 -11.341 10.826 62.021 1.00 24.16 O +ATOM 1681 CB ALA A 230 -9.215 11.269 64.422 1.00 20.87 C +ATOM 1682 N LEU A 231 -11.076 13.014 62.505 1.00 21.83 N +ATOM 1683 CA LEU A 231 -11.317 13.481 61.154 1.00 20.76 C +ATOM 1684 C LEU A 231 -9.898 13.864 60.753 1.00 21.74 C +ATOM 1685 O LEU A 231 -9.323 14.800 61.313 1.00 19.45 O +ATOM 1686 CB LEU A 231 -12.221 14.714 61.158 1.00 20.62 C +ATOM 1687 CG LEU A 231 -13.081 14.876 59.898 1.00 25.09 C +ATOM 1688 CD1 LEU A 231 -13.732 16.250 59.885 1.00 24.17 C +ATOM 1689 CD2 LEU A 231 -12.224 14.699 58.666 1.00 24.73 C +ATOM 1690 N VAL A 232 -9.318 13.132 59.806 1.00 22.37 N +ATOM 1691 CA VAL A 232 -7.941 13.402 59.407 1.00 21.58 C +ATOM 1692 C VAL A 232 -7.786 13.968 57.997 1.00 22.36 C +ATOM 1693 O VAL A 232 -8.381 13.471 57.037 1.00 24.16 O +ATOM 1694 CB VAL A 232 -7.081 12.119 59.550 1.00 19.97 C +ATOM 1695 CG1 VAL A 232 -5.607 12.446 59.407 1.00 17.39 C +ATOM 1696 CG2 VAL A 232 -7.347 11.470 60.898 1.00 22.58 C +ATOM 1697 N GLY A 233 -6.975 15.015 57.884 1.00 21.33 N +ATOM 1698 CA GLY A 233 -6.747 15.640 56.597 1.00 19.41 C +ATOM 1699 C GLY A 233 -5.484 15.162 55.901 1.00 20.41 C +ATOM 1700 O GLY A 233 -5.470 14.093 55.281 1.00 19.25 O +ATOM 1701 N GLY A 234 -4.420 15.956 56.012 1.00 18.90 N +ATOM 1702 CA GLY A 234 -3.158 15.625 55.370 1.00 16.08 C +ATOM 1703 C GLY A 234 -2.675 14.196 55.520 1.00 19.36 C +ATOM 1704 O GLY A 234 -2.184 13.596 54.560 1.00 20.47 O +ATOM 1705 N ALA A 235 -2.808 13.643 56.722 1.00 20.22 N +ATOM 1706 CA ALA A 235 -2.358 12.281 56.993 1.00 22.35 C +ATOM 1707 C ALA A 235 -3.272 11.201 56.406 1.00 23.85 C +ATOM 1708 O ALA A 235 -3.072 10.011 56.656 1.00 26.98 O +ATOM 1709 CB ALA A 235 -2.216 12.071 58.506 1.00 18.25 C +ATOM 1710 N SER A 236 -4.271 11.597 55.629 1.00 21.73 N +ATOM 1711 CA SER A 236 -5.169 10.606 55.058 1.00 20.95 C +ATOM 1712 C SER A 236 -4.899 10.415 53.575 1.00 21.24 C +ATOM 1713 O SER A 236 -5.453 9.519 52.951 1.00 24.03 O +ATOM 1714 CB SER A 236 -6.626 11.029 55.261 1.00 18.76 C +ATOM 1715 OG SER A 236 -6.969 12.120 54.419 1.00 17.13 O +ATOM 1716 N LEU A 237 -4.034 11.251 53.015 1.00 21.27 N +ATOM 1717 CA LEU A 237 -3.728 11.180 51.592 1.00 23.75 C +ATOM 1718 C LEU A 237 -2.922 9.948 51.172 1.00 25.94 C +ATOM 1719 O LEU A 237 -3.121 9.420 50.082 1.00 27.63 O +ATOM 1720 CB LEU A 237 -3.006 12.456 51.161 1.00 21.03 C +ATOM 1721 CG LEU A 237 -3.741 13.750 51.534 1.00 23.08 C +ATOM 1722 CD1 LEU A 237 -2.903 14.958 51.132 1.00 23.68 C +ATOM 1723 CD2 LEU A 237 -5.093 13.791 50.854 1.00 17.64 C +ATOM 1724 N GLU A 238 -2.019 9.488 52.032 1.00 27.06 N +ATOM 1725 CA GLU A 238 -1.209 8.314 51.718 1.00 29.89 C +ATOM 1726 C GLU A 238 -1.911 7.044 52.207 1.00 27.00 C +ATOM 1727 O GLU A 238 -2.424 7.000 53.327 1.00 25.79 O +ATOM 1728 CB GLU A 238 0.157 8.409 52.401 1.00 34.94 C +ATOM 1729 CG GLU A 238 0.909 9.706 52.173 1.00 42.88 C +ATOM 1730 CD GLU A 238 1.888 9.621 51.031 1.00 46.52 C +ATOM 1731 OE1 GLU A 238 2.641 8.626 50.974 1.00 50.30 O +ATOM 1732 OE2 GLU A 238 1.918 10.551 50.201 1.00 50.66 O +ATOM 1733 N PRO A 239 -1.947 5.998 51.368 1.00 23.81 N +ATOM 1734 CA PRO A 239 -2.584 4.724 51.721 1.00 22.71 C +ATOM 1735 C PRO A 239 -1.990 4.114 52.999 1.00 23.05 C +ATOM 1736 O PRO A 239 -2.715 3.705 53.902 1.00 20.78 O +ATOM 1737 CB PRO A 239 -2.307 3.853 50.499 1.00 22.50 C +ATOM 1738 CG PRO A 239 -2.323 4.839 49.381 1.00 23.67 C +ATOM 1739 CD PRO A 239 -1.549 6.012 49.948 1.00 23.41 C +ATOM 1740 N ALA A 240 -0.664 4.059 53.070 1.00 23.43 N +ATOM 1741 CA ALA A 240 0.003 3.482 54.234 1.00 25.10 C +ATOM 1742 C ALA A 240 -0.342 4.251 55.502 1.00 25.46 C +ATOM 1743 O ALA A 240 -0.618 3.659 56.545 1.00 26.48 O +ATOM 1744 CB ALA A 240 1.512 3.467 54.022 1.00 24.74 C +ATOM 1745 N SER A 241 -0.324 5.573 55.414 1.00 25.76 N +ATOM 1746 CA SER A 241 -0.644 6.407 56.565 1.00 24.76 C +ATOM 1747 C SER A 241 -2.105 6.219 56.972 1.00 23.20 C +ATOM 1748 O SER A 241 -2.422 6.083 58.155 1.00 21.24 O +ATOM 1749 CB SER A 241 -0.375 7.877 56.237 1.00 25.05 C +ATOM 1750 OG SER A 241 -0.765 8.705 57.315 1.00 31.89 O +ATOM 1751 N PHE A 242 -2.994 6.197 55.985 1.00 22.30 N +ATOM 1752 CA PHE A 242 -4.411 6.022 56.267 1.00 22.84 C +ATOM 1753 C PHE A 242 -4.670 4.709 56.999 1.00 22.79 C +ATOM 1754 O PHE A 242 -5.497 4.653 57.906 1.00 18.97 O +ATOM 1755 CB PHE A 242 -5.226 6.043 54.974 1.00 24.38 C +ATOM 1756 CG PHE A 242 -6.700 5.861 55.190 1.00 27.45 C +ATOM 1757 CD1 PHE A 242 -7.469 6.884 55.743 1.00 27.79 C +ATOM 1758 CD2 PHE A 242 -7.319 4.654 54.870 1.00 28.07 C +ATOM 1759 CE1 PHE A 242 -8.836 6.707 55.977 1.00 27.95 C +ATOM 1760 CE2 PHE A 242 -8.684 4.466 55.099 1.00 26.25 C +ATOM 1761 CZ PHE A 242 -9.443 5.495 55.653 1.00 27.76 C +ATOM 1762 N LEU A 243 -3.968 3.651 56.602 1.00 22.89 N +ATOM 1763 CA LEU A 243 -4.158 2.358 57.243 1.00 23.87 C +ATOM 1764 C LEU A 243 -3.738 2.368 58.707 1.00 24.92 C +ATOM 1765 O LEU A 243 -4.366 1.708 59.536 1.00 24.63 O +ATOM 1766 CB LEU A 243 -3.412 1.262 56.476 1.00 21.95 C +ATOM 1767 CG LEU A 243 -4.112 0.825 55.184 1.00 23.69 C +ATOM 1768 CD1 LEU A 243 -3.276 -0.221 54.449 1.00 22.38 C +ATOM 1769 CD2 LEU A 243 -5.492 0.264 55.524 1.00 21.07 C +ATOM 1770 N GLN A 244 -2.689 3.123 59.031 1.00 24.79 N +ATOM 1771 CA GLN A 244 -2.217 3.213 60.409 1.00 26.87 C +ATOM 1772 C GLN A 244 -3.246 3.921 61.279 1.00 26.69 C +ATOM 1773 O GLN A 244 -3.472 3.541 62.431 1.00 26.86 O +ATOM 1774 CB GLN A 244 -0.906 3.993 60.487 1.00 31.02 C +ATOM 1775 CG GLN A 244 0.317 3.252 60.018 1.00 37.09 C +ATOM 1776 CD GLN A 244 1.575 4.070 60.224 1.00 43.29 C +ATOM 1777 OE1 GLN A 244 1.777 5.098 59.574 1.00 45.40 O +ATOM 1778 NE2 GLN A 244 2.424 3.626 61.144 1.00 46.20 N +ATOM 1779 N LEU A 245 -3.851 4.967 60.722 1.00 27.16 N +ATOM 1780 CA LEU A 245 -4.860 5.753 61.427 1.00 26.40 C +ATOM 1781 C LEU A 245 -6.048 4.887 61.800 1.00 27.35 C +ATOM 1782 O LEU A 245 -6.520 4.907 62.934 1.00 28.41 O +ATOM 1783 CB LEU A 245 -5.349 6.899 60.541 1.00 22.82 C +ATOM 1784 CG LEU A 245 -4.322 7.959 60.158 1.00 25.27 C +ATOM 1785 CD1 LEU A 245 -4.879 8.817 59.036 1.00 23.50 C +ATOM 1786 CD2 LEU A 245 -3.970 8.803 61.375 1.00 23.41 C +ATOM 1787 N VAL A 246 -6.527 4.126 60.828 1.00 26.78 N +ATOM 1788 CA VAL A 246 -7.676 3.271 61.037 1.00 30.53 C +ATOM 1789 C VAL A 246 -7.343 2.070 61.903 1.00 31.22 C +ATOM 1790 O VAL A 246 -8.214 1.527 62.584 1.00 30.76 O +ATOM 1791 CB VAL A 246 -8.246 2.795 59.690 1.00 30.47 C +ATOM 1792 CG1 VAL A 246 -9.403 1.870 59.925 1.00 37.44 C +ATOM 1793 CG2 VAL A 246 -8.706 3.986 58.884 1.00 30.29 C +ATOM 1794 N GLU A 247 -6.081 1.658 61.879 1.00 34.52 N +ATOM 1795 CA GLU A 247 -5.649 0.519 62.674 1.00 36.08 C +ATOM 1796 C GLU A 247 -5.706 0.901 64.148 1.00 35.76 C +ATOM 1797 O GLU A 247 -5.998 0.072 65.007 1.00 34.19 O +ATOM 1798 CB GLU A 247 -4.225 0.116 62.292 1.00 38.81 C +ATOM 1799 CG GLU A 247 -3.861 -1.300 62.703 1.00 44.63 C +ATOM 1800 CD GLU A 247 -4.812 -2.335 62.119 1.00 49.22 C +ATOM 1801 OE1 GLU A 247 -5.017 -2.335 60.883 1.00 52.91 O +ATOM 1802 OE2 GLU A 247 -5.354 -3.153 62.895 1.00 52.49 O +ATOM 1803 N ALA A 248 -5.433 2.169 64.434 1.00 35.55 N +ATOM 1804 CA ALA A 248 -5.465 2.660 65.805 1.00 37.52 C +ATOM 1805 C ALA A 248 -6.879 2.548 66.377 1.00 39.79 C +ATOM 1806 O ALA A 248 -7.073 2.574 67.592 1.00 38.85 O +ATOM 1807 CB ALA A 248 -4.991 4.107 65.849 1.00 34.85 C +ATOM 1808 N GLY A 249 -7.864 2.417 65.495 1.00 41.13 N +ATOM 1809 CA GLY A 249 -9.240 2.306 65.939 1.00 45.57 C +ATOM 1810 C GLY A 249 -9.531 1.022 66.693 1.00 49.15 C +ATOM 1811 O GLY A 249 -10.373 1.007 67.590 1.00 49.90 O +ATOM 1812 N ARG A 250 -8.845 -0.058 66.329 1.00 51.55 N +ATOM 1813 CA ARG A 250 -9.044 -1.346 66.989 1.00 54.13 C +ATOM 1814 C ARG A 250 -8.689 -1.278 68.478 1.00 55.35 C +ATOM 1815 O ARG A 250 -9.354 -1.896 69.311 1.00 56.64 O +ATOM 1816 CB ARG A 250 -8.203 -2.430 66.302 1.00 53.01 C +ATOM 1817 CG ARG A 250 -8.628 -2.749 64.880 0.00 54.54 C +ATOM 1818 CD ARG A 250 -7.850 -3.936 64.338 0.00 55.14 C +ATOM 1819 NE ARG A 250 -8.263 -4.298 62.985 0.00 55.92 N +ATOM 1820 CZ ARG A 250 -7.763 -5.321 62.300 0.00 56.28 C +ATOM 1821 NH1 ARG A 250 -6.826 -6.089 62.840 0.00 56.52 N +ATOM 1822 NH2 ARG A 250 -8.198 -5.577 61.074 0.00 56.52 N +ATOM 1823 N HIS A 251 -7.644 -0.523 68.808 1.00 55.53 N +TER 1824 HIS A 251 +ATOM 1825 N ARG B 1 -16.744 33.697 13.709 1.00 29.14 N +ATOM 1826 CA ARG B 1 -16.802 33.133 15.057 1.00 30.04 C +ATOM 1827 C ARG B 1 -17.710 31.912 15.139 1.00 28.52 C +ATOM 1828 O ARG B 1 -18.906 32.003 14.869 1.00 27.34 O +ATOM 1829 CB ARG B 1 -17.292 34.183 16.061 1.00 29.64 C +ATOM 1830 CG ARG B 1 -16.256 35.226 16.426 1.00 28.77 C +ATOM 1831 CD ARG B 1 -16.709 36.072 17.607 1.00 31.65 C +ATOM 1832 NE ARG B 1 -17.035 37.444 17.227 1.00 36.56 N +ATOM 1833 CZ ARG B 1 -18.139 37.805 16.583 1.00 36.87 C +ATOM 1834 NH1 ARG B 1 -19.032 36.893 16.245 1.00 40.67 N +ATOM 1835 NH2 ARG B 1 -18.353 39.074 16.282 1.00 34.92 N +ATOM 1836 N LYS B 2 -17.144 30.770 15.521 1.00 27.61 N +ATOM 1837 CA LYS B 2 -17.941 29.553 15.628 1.00 26.78 C +ATOM 1838 C LYS B 2 -18.890 29.622 16.811 1.00 26.45 C +ATOM 1839 O LYS B 2 -18.483 29.888 17.938 1.00 27.64 O +ATOM 1840 CB LYS B 2 -17.054 28.312 15.776 1.00 25.61 C +ATOM 1841 CG LYS B 2 -17.873 27.035 15.975 1.00 27.49 C +ATOM 1842 CD LYS B 2 -17.046 25.765 15.847 1.00 29.32 C +ATOM 1843 CE LYS B 2 -15.965 25.677 16.897 1.00 31.06 C +ATOM 1844 NZ LYS B 2 -15.276 24.355 16.841 1.00 34.62 N +ATOM 1845 N PRO B 3 -20.181 29.385 16.573 1.00 26.55 N +ATOM 1846 CA PRO B 3 -21.092 29.447 17.712 1.00 24.14 C +ATOM 1847 C PRO B 3 -20.814 28.349 18.733 1.00 22.75 C +ATOM 1848 O PRO B 3 -20.271 27.289 18.401 1.00 20.58 O +ATOM 1849 CB PRO B 3 -22.468 29.318 17.061 1.00 23.67 C +ATOM 1850 CG PRO B 3 -22.187 28.484 15.850 1.00 26.44 C +ATOM 1851 CD PRO B 3 -20.908 29.097 15.326 1.00 26.32 C +ATOM 1852 N ILE B 4 -21.172 28.630 19.982 1.00 20.36 N +ATOM 1853 CA ILE B 4 -21.006 27.688 21.075 1.00 18.91 C +ATOM 1854 C ILE B 4 -22.277 27.699 21.920 1.00 19.06 C +ATOM 1855 O ILE B 4 -22.680 28.728 22.461 1.00 20.72 O +ATOM 1856 CB ILE B 4 -19.789 28.047 21.964 1.00 18.24 C +ATOM 1857 CG1 ILE B 4 -19.758 27.119 23.180 1.00 17.39 C +ATOM 1858 CG2 ILE B 4 -19.850 29.517 22.393 1.00 18.28 C +ATOM 1859 CD1 ILE B 4 -18.547 27.301 24.059 1.00 19.87 C +ATOM 1860 N ILE B 5 -22.920 26.549 22.016 1.00 18.51 N +ATOM 1861 CA ILE B 5 -24.140 26.439 22.790 1.00 20.11 C +ATOM 1862 C ILE B 5 -23.847 25.506 23.952 1.00 20.42 C +ATOM 1863 O ILE B 5 -23.508 24.337 23.758 1.00 21.34 O +ATOM 1864 CB ILE B 5 -25.278 25.893 21.907 1.00 24.19 C +ATOM 1865 CG1 ILE B 5 -25.475 26.838 20.717 1.00 25.67 C +ATOM 1866 CG2 ILE B 5 -26.573 25.789 22.707 1.00 24.69 C +ATOM 1867 CD1 ILE B 5 -26.232 26.234 19.572 1.00 33.52 C +ATOM 1868 N ALA B 6 -23.951 26.038 25.164 1.00 19.02 N +ATOM 1869 CA ALA B 6 -23.667 25.250 26.350 1.00 19.55 C +ATOM 1870 C ALA B 6 -24.893 25.002 27.210 1.00 18.00 C +ATOM 1871 O ALA B 6 -25.694 25.905 27.460 1.00 18.36 O +ATOM 1872 CB ALA B 6 -22.581 25.933 27.176 1.00 18.90 C +ATOM 1873 N GLY B 7 -25.025 23.761 27.658 1.00 17.52 N +ATOM 1874 CA GLY B 7 -26.135 23.391 28.513 1.00 17.03 C +ATOM 1875 C GLY B 7 -25.643 23.300 29.944 1.00 18.13 C +ATOM 1876 O GLY B 7 -24.668 22.607 30.235 1.00 19.88 O +ATOM 1877 N ASN B 8 -26.301 24.027 30.834 1.00 19.14 N +ATOM 1878 CA ASN B 8 -25.945 24.032 32.246 1.00 18.10 C +ATOM 1879 C ASN B 8 -27.065 23.329 32.989 1.00 18.46 C +ATOM 1880 O ASN B 8 -28.107 23.930 33.253 1.00 18.65 O +ATOM 1881 CB ASN B 8 -25.812 25.474 32.752 1.00 17.28 C +ATOM 1882 CG ASN B 8 -25.543 25.557 34.251 1.00 17.40 C +ATOM 1883 OD1 ASN B 8 -25.636 26.637 34.846 1.00 21.47 O +ATOM 1884 ND2 ASN B 8 -25.206 24.428 34.866 1.00 12.21 N +ATOM 1885 N TRP B 9 -26.850 22.056 33.313 1.00 18.38 N +ATOM 1886 CA TRP B 9 -27.842 21.258 34.024 1.00 19.30 C +ATOM 1887 C TRP B 9 -28.008 21.690 35.473 1.00 20.55 C +ATOM 1888 O TRP B 9 -28.999 21.345 36.119 1.00 20.48 O +ATOM 1889 CB TRP B 9 -27.448 19.781 34.026 1.00 19.72 C +ATOM 1890 CG TRP B 9 -27.523 19.084 32.710 1.00 18.83 C +ATOM 1891 CD1 TRP B 9 -28.077 19.554 31.552 1.00 21.65 C +ATOM 1892 CD2 TRP B 9 -27.059 17.760 32.425 1.00 19.58 C +ATOM 1893 NE1 TRP B 9 -27.986 18.603 30.562 1.00 19.93 N +ATOM 1894 CE2 TRP B 9 -27.366 17.491 31.071 1.00 20.18 C +ATOM 1895 CE3 TRP B 9 -26.412 16.772 33.183 1.00 16.28 C +ATOM 1896 CZ2 TRP B 9 -27.047 16.273 30.457 1.00 19.87 C +ATOM 1897 CZ3 TRP B 9 -26.095 15.562 32.572 1.00 17.79 C +ATOM 1898 CH2 TRP B 9 -26.414 15.325 31.221 1.00 20.46 C +ATOM 1899 N LYS B 10 -27.033 22.437 35.980 1.00 20.84 N +ATOM 1900 CA LYS B 10 -27.055 22.880 37.368 1.00 19.50 C +ATOM 1901 C LYS B 10 -27.174 21.637 38.232 1.00 19.12 C +ATOM 1902 O LYS B 10 -26.716 20.569 37.831 1.00 21.32 O +ATOM 1903 CB LYS B 10 -28.219 23.844 37.608 1.00 18.20 C +ATOM 1904 CG LYS B 10 -28.122 25.072 36.718 1.00 19.16 C +ATOM 1905 CD LYS B 10 -29.158 26.133 37.021 1.00 18.11 C +ATOM 1906 CE LYS B 10 -29.080 27.232 35.967 1.00 19.47 C +ATOM 1907 NZ LYS B 10 -29.931 28.413 36.266 1.00 19.67 N +ATOM 1908 N MET B 11 -27.795 21.758 39.400 1.00 19.91 N +ATOM 1909 CA MET B 11 -27.923 20.615 40.296 1.00 18.91 C +ATOM 1910 C MET B 11 -29.149 19.754 40.007 1.00 18.93 C +ATOM 1911 O MET B 11 -30.065 19.663 40.827 1.00 16.61 O +ATOM 1912 CB MET B 11 -27.946 21.094 41.751 1.00 17.85 C +ATOM 1913 CG MET B 11 -27.733 19.989 42.769 1.00 15.35 C +ATOM 1914 SD MET B 11 -27.658 20.631 44.446 1.00 20.97 S +ATOM 1915 CE MET B 11 -29.419 21.009 44.731 1.00 21.74 C +ATOM 1916 N ASN B 12 -29.141 19.108 38.844 1.00 18.02 N +ATOM 1917 CA ASN B 12 -30.241 18.248 38.424 1.00 20.98 C +ATOM 1918 C ASN B 12 -29.739 16.948 37.819 1.00 23.74 C +ATOM 1919 O ASN B 12 -28.625 16.887 37.297 1.00 26.98 O +ATOM 1920 CB ASN B 12 -31.103 18.962 37.374 1.00 19.19 C +ATOM 1921 CG ASN B 12 -31.800 20.183 37.930 1.00 20.21 C +ATOM 1922 OD1 ASN B 12 -32.695 20.067 38.763 1.00 21.96 O +ATOM 1923 ND2 ASN B 12 -31.386 21.362 37.481 1.00 19.12 N +ATOM 1924 N GLY B 13 -30.576 15.914 37.888 1.00 26.15 N +ATOM 1925 CA GLY B 13 -30.241 14.630 37.306 1.00 23.95 C +ATOM 1926 C GLY B 13 -29.685 13.574 38.234 1.00 26.75 C +ATOM 1927 O GLY B 13 -29.372 13.836 39.392 1.00 27.78 O +ATOM 1928 N THR B 14 -29.590 12.359 37.704 1.00 28.23 N +ATOM 1929 CA THR B 14 -29.038 11.213 38.417 1.00 28.55 C +ATOM 1930 C THR B 14 -28.043 10.646 37.416 1.00 28.44 C +ATOM 1931 O THR B 14 -28.171 10.888 36.215 1.00 28.27 O +ATOM 1932 CB THR B 14 -30.103 10.133 38.715 1.00 30.64 C +ATOM 1933 OG1 THR B 14 -30.514 9.515 37.488 1.00 33.27 O +ATOM 1934 CG2 THR B 14 -31.319 10.746 39.401 1.00 32.17 C +ATOM 1935 N LEU B 15 -27.062 9.895 37.895 1.00 27.37 N +ATOM 1936 CA LEU B 15 -26.059 9.332 37.008 1.00 27.53 C +ATOM 1937 C LEU B 15 -26.691 8.650 35.797 1.00 27.69 C +ATOM 1938 O LEU B 15 -26.368 8.973 34.647 1.00 26.63 O +ATOM 1939 CB LEU B 15 -25.187 8.337 37.774 1.00 30.99 C +ATOM 1940 CG LEU B 15 -23.923 7.854 37.061 1.00 33.61 C +ATOM 1941 CD1 LEU B 15 -23.028 9.041 36.752 1.00 35.86 C +ATOM 1942 CD2 LEU B 15 -23.192 6.848 37.935 1.00 36.05 C +ATOM 1943 N ALA B 16 -27.600 7.715 36.053 1.00 27.86 N +ATOM 1944 CA ALA B 16 -28.262 6.983 34.980 1.00 27.63 C +ATOM 1945 C ALA B 16 -28.902 7.909 33.948 1.00 27.76 C +ATOM 1946 O ALA B 16 -28.741 7.709 32.745 1.00 29.16 O +ATOM 1947 CB ALA B 16 -29.308 6.047 35.559 1.00 28.61 C +ATOM 1948 N GLU B 17 -29.626 8.920 34.413 1.00 28.31 N +ATOM 1949 CA GLU B 17 -30.275 9.855 33.496 1.00 30.24 C +ATOM 1950 C GLU B 17 -29.237 10.648 32.713 1.00 29.58 C +ATOM 1951 O GLU B 17 -29.413 10.911 31.522 1.00 31.67 O +ATOM 1952 CB GLU B 17 -31.173 10.823 34.264 1.00 32.98 C +ATOM 1953 CG GLU B 17 -32.261 10.150 35.070 1.00 38.40 C +ATOM 1954 CD GLU B 17 -33.033 11.135 35.925 1.00 43.15 C +ATOM 1955 OE1 GLU B 17 -32.391 11.889 36.691 1.00 43.34 O +ATOM 1956 OE2 GLU B 17 -34.280 11.152 35.837 1.00 46.66 O +ATOM 1957 N ALA B 18 -28.155 11.025 33.386 1.00 27.34 N +ATOM 1958 CA ALA B 18 -27.096 11.794 32.748 1.00 27.39 C +ATOM 1959 C ALA B 18 -26.461 10.986 31.616 1.00 27.44 C +ATOM 1960 O ALA B 18 -26.170 11.521 30.547 1.00 26.37 O +ATOM 1961 CB ALA B 18 -26.038 12.196 33.783 1.00 22.61 C +ATOM 1962 N VAL B 19 -26.254 9.694 31.851 1.00 28.11 N +ATOM 1963 CA VAL B 19 -25.658 8.837 30.834 1.00 28.55 C +ATOM 1964 C VAL B 19 -26.611 8.667 29.651 1.00 28.56 C +ATOM 1965 O VAL B 19 -26.195 8.754 28.492 1.00 27.74 O +ATOM 1966 CB VAL B 19 -25.305 7.446 31.409 1.00 29.34 C +ATOM 1967 CG1 VAL B 19 -24.767 6.546 30.303 1.00 26.46 C +ATOM 1968 CG2 VAL B 19 -24.276 7.591 32.512 1.00 25.05 C +ATOM 1969 N GLN B 20 -27.886 8.425 29.946 1.00 28.13 N +ATOM 1970 CA GLN B 20 -28.885 8.259 28.894 1.00 29.43 C +ATOM 1971 C GLN B 20 -28.929 9.495 28.014 1.00 29.01 C +ATOM 1972 O GLN B 20 -29.005 9.396 26.787 1.00 28.72 O +ATOM 1973 CB GLN B 20 -30.276 8.020 29.489 1.00 33.21 C +ATOM 1974 CG GLN B 20 -30.727 6.566 29.453 1.00 38.86 C +ATOM 1975 CD GLN B 20 -30.520 5.932 28.088 1.00 40.57 C +ATOM 1976 OE1 GLN B 20 -31.057 6.399 27.082 1.00 40.45 O +ATOM 1977 NE2 GLN B 20 -29.729 4.865 28.047 1.00 43.77 N +ATOM 1978 N PHE B 21 -28.875 10.661 28.651 1.00 25.91 N +ATOM 1979 CA PHE B 21 -28.909 11.929 27.935 1.00 23.84 C +ATOM 1980 C PHE B 21 -27.796 11.994 26.897 1.00 23.74 C +ATOM 1981 O PHE B 21 -28.048 12.201 25.710 1.00 20.71 O +ATOM 1982 CB PHE B 21 -28.775 13.080 28.932 1.00 22.88 C +ATOM 1983 CG PHE B 21 -28.934 14.440 28.324 1.00 21.11 C +ATOM 1984 CD1 PHE B 21 -27.987 14.940 27.431 1.00 20.01 C +ATOM 1985 CD2 PHE B 21 -30.014 15.243 28.674 1.00 22.49 C +ATOM 1986 CE1 PHE B 21 -28.111 16.224 26.902 1.00 19.63 C +ATOM 1987 CE2 PHE B 21 -30.146 16.529 28.150 1.00 21.97 C +ATOM 1988 CZ PHE B 21 -29.190 17.018 27.263 1.00 19.86 C +ATOM 1989 N VAL B 22 -26.561 11.818 27.350 1.00 25.14 N +ATOM 1990 CA VAL B 22 -25.421 11.862 26.453 1.00 27.01 C +ATOM 1991 C VAL B 22 -25.583 10.787 25.394 1.00 29.93 C +ATOM 1992 O VAL B 22 -25.280 10.996 24.219 1.00 29.48 O +ATOM 1993 CB VAL B 22 -24.105 11.630 27.227 1.00 26.19 C +ATOM 1994 CG1 VAL B 22 -22.951 11.416 26.255 1.00 26.89 C +ATOM 1995 CG2 VAL B 22 -23.824 12.826 28.120 1.00 25.51 C +ATOM 1996 N GLU B 23 -26.077 9.634 25.827 1.00 32.75 N +ATOM 1997 CA GLU B 23 -26.283 8.500 24.941 1.00 34.51 C +ATOM 1998 C GLU B 23 -27.254 8.831 23.810 1.00 33.91 C +ATOM 1999 O GLU B 23 -26.986 8.527 22.649 1.00 33.32 O +ATOM 2000 CB GLU B 23 -26.800 7.311 25.754 1.00 37.27 C +ATOM 2001 CG GLU B 23 -26.124 6.001 25.418 1.00 41.88 C +ATOM 2002 CD GLU B 23 -24.614 6.131 25.342 1.00 43.07 C +ATOM 2003 OE1 GLU B 23 -24.002 6.595 26.326 1.00 45.46 O +ATOM 2004 OE2 GLU B 23 -24.039 5.767 24.296 1.00 44.77 O +ATOM 2005 N ASP B 24 -28.374 9.464 24.147 1.00 34.55 N +ATOM 2006 CA ASP B 24 -29.376 9.824 23.146 1.00 35.70 C +ATOM 2007 C ASP B 24 -28.980 11.012 22.283 1.00 35.50 C +ATOM 2008 O ASP B 24 -29.498 11.181 21.183 1.00 36.64 O +ATOM 2009 CB ASP B 24 -30.716 10.165 23.807 1.00 34.71 C +ATOM 2010 CG ASP B 24 -31.230 9.059 24.692 1.00 36.38 C +ATOM 2011 OD1 ASP B 24 -30.990 7.875 24.367 1.00 38.55 O +ATOM 2012 OD2 ASP B 24 -31.889 9.377 25.707 1.00 36.47 O +ATOM 2013 N VAL B 25 -28.053 11.824 22.776 1.00 36.11 N +ATOM 2014 CA VAL B 25 -27.649 13.030 22.069 1.00 36.21 C +ATOM 2015 C VAL B 25 -26.299 13.037 21.363 1.00 35.35 C +ATOM 2016 O VAL B 25 -26.183 13.571 20.262 1.00 35.23 O +ATOM 2017 CB VAL B 25 -27.694 14.244 23.042 1.00 37.32 C +ATOM 2018 CG1 VAL B 25 -27.076 15.470 22.399 1.00 39.83 C +ATOM 2019 CG2 VAL B 25 -29.136 14.532 23.445 1.00 37.04 C +ATOM 2020 N LYS B 26 -25.285 12.458 21.993 1.00 35.34 N +ATOM 2021 CA LYS B 26 -23.933 12.464 21.437 1.00 35.91 C +ATOM 2022 C LYS B 26 -23.806 12.220 19.934 1.00 36.91 C +ATOM 2023 O LYS B 26 -22.917 12.771 19.288 1.00 37.19 O +ATOM 2024 CB LYS B 26 -23.045 11.468 22.191 1.00 35.31 C +ATOM 2025 CG LYS B 26 -23.421 10.008 22.012 1.00 33.79 C +ATOM 2026 CD LYS B 26 -22.380 9.121 22.670 1.00 34.82 C +ATOM 2027 CE LYS B 26 -22.704 7.650 22.510 1.00 34.48 C +ATOM 2028 NZ LYS B 26 -21.700 6.810 23.214 1.00 32.36 N +ATOM 2029 N GLY B 27 -24.695 11.406 19.376 1.00 38.28 N +ATOM 2030 CA GLY B 27 -24.618 11.111 17.958 1.00 39.41 C +ATOM 2031 C GLY B 27 -25.346 12.047 17.012 1.00 40.51 C +ATOM 2032 O GLY B 27 -25.019 12.095 15.828 1.00 42.32 O +ATOM 2033 N HIS B 28 -26.326 12.790 17.515 1.00 40.76 N +ATOM 2034 CA HIS B 28 -27.089 13.702 16.672 1.00 41.83 C +ATOM 2035 C HIS B 28 -26.710 15.164 16.850 1.00 40.35 C +ATOM 2036 O HIS B 28 -27.422 16.061 16.405 1.00 40.39 O +ATOM 2037 CB HIS B 28 -28.580 13.533 16.939 1.00 45.71 C +ATOM 2038 CG HIS B 28 -29.048 12.120 16.819 1.00 50.74 C +ATOM 2039 ND1 HIS B 28 -28.843 11.184 17.809 1.00 52.67 N +ATOM 2040 CD2 HIS B 28 -29.665 11.469 15.806 1.00 52.45 C +ATOM 2041 CE1 HIS B 28 -29.313 10.016 17.411 1.00 54.53 C +ATOM 2042 NE2 HIS B 28 -29.817 10.162 16.199 1.00 55.56 N +ATOM 2043 N VAL B 29 -25.586 15.407 17.502 1.00 38.68 N +ATOM 2044 CA VAL B 29 -25.146 16.770 17.721 1.00 38.03 C +ATOM 2045 C VAL B 29 -24.404 17.201 16.460 1.00 37.18 C +ATOM 2046 O VAL B 29 -23.776 16.381 15.795 1.00 37.93 O +ATOM 2047 CB VAL B 29 -24.221 16.850 18.970 1.00 37.79 C +ATOM 2048 CG1 VAL B 29 -22.783 16.535 18.600 1.00 34.61 C +ATOM 2049 CG2 VAL B 29 -24.345 18.199 19.610 1.00 37.80 C +ATOM 2050 N PRO B 30 -24.481 18.491 16.103 1.00 35.82 N +ATOM 2051 CA PRO B 30 -23.803 18.996 14.908 1.00 34.22 C +ATOM 2052 C PRO B 30 -22.303 18.734 14.936 1.00 33.79 C +ATOM 2053 O PRO B 30 -21.734 18.460 15.988 1.00 34.55 O +ATOM 2054 CB PRO B 30 -24.118 20.487 14.944 1.00 34.54 C +ATOM 2055 CG PRO B 30 -25.451 20.529 15.606 1.00 35.67 C +ATOM 2056 CD PRO B 30 -25.270 19.556 16.741 1.00 36.28 C +ATOM 2057 N PRO B 31 -21.645 18.797 13.771 1.00 34.14 N +ATOM 2058 CA PRO B 31 -20.200 18.557 13.763 1.00 34.30 C +ATOM 2059 C PRO B 31 -19.453 19.668 14.493 1.00 33.45 C +ATOM 2060 O PRO B 31 -19.821 20.838 14.411 1.00 32.82 O +ATOM 2061 CB PRO B 31 -19.860 18.484 12.271 1.00 34.24 C +ATOM 2062 CG PRO B 31 -20.944 19.300 11.622 1.00 35.59 C +ATOM 2063 CD PRO B 31 -22.173 18.892 12.399 1.00 35.03 C +ATOM 2064 N ALA B 32 -18.406 19.279 15.210 1.00 33.98 N +ATOM 2065 CA ALA B 32 -17.592 20.198 15.989 1.00 34.74 C +ATOM 2066 C ALA B 32 -17.145 21.451 15.244 1.00 36.25 C +ATOM 2067 O ALA B 32 -17.061 22.532 15.832 1.00 35.64 O +ATOM 2068 CB ALA B 32 -16.374 19.460 16.531 1.00 32.52 C +ATOM 2069 N ASP B 33 -16.853 21.309 13.955 1.00 38.42 N +ATOM 2070 CA ASP B 33 -16.391 22.437 13.150 1.00 40.05 C +ATOM 2071 C ASP B 33 -17.482 23.463 12.869 1.00 38.91 C +ATOM 2072 O ASP B 33 -17.190 24.582 12.455 1.00 41.19 O +ATOM 2073 CB ASP B 33 -15.815 21.938 11.821 1.00 44.21 C +ATOM 2074 CG ASP B 33 -16.871 21.310 10.931 1.00 47.72 C +ATOM 2075 OD1 ASP B 33 -17.500 20.317 11.358 1.00 50.24 O +ATOM 2076 OD2 ASP B 33 -17.076 21.813 9.805 1.00 51.77 O +ATOM 2077 N GLU B 34 -18.735 23.087 13.086 1.00 37.08 N +ATOM 2078 CA GLU B 34 -19.837 24.004 12.839 1.00 37.85 C +ATOM 2079 C GLU B 34 -20.364 24.628 14.123 1.00 38.23 C +ATOM 2080 O GLU B 34 -20.752 25.796 14.151 1.00 38.00 O +ATOM 2081 CB GLU B 34 -20.985 23.281 12.131 1.00 39.72 C +ATOM 2082 CG GLU B 34 -20.715 22.927 10.678 1.00 44.30 C +ATOM 2083 CD GLU B 34 -21.912 22.278 10.019 1.00 46.60 C +ATOM 2084 OE1 GLU B 34 -23.017 22.850 10.115 1.00 46.90 O +ATOM 2085 OE2 GLU B 34 -21.753 21.201 9.402 1.00 51.59 O +ATOM 2086 N VAL B 35 -20.375 23.845 15.192 1.00 35.97 N +ATOM 2087 CA VAL B 35 -20.893 24.327 16.456 1.00 33.36 C +ATOM 2088 C VAL B 35 -20.194 23.664 17.624 1.00 31.49 C +ATOM 2089 O VAL B 35 -19.847 22.484 17.566 1.00 31.48 O +ATOM 2090 CB VAL B 35 -22.402 24.013 16.587 1.00 35.00 C +ATOM 2091 CG1 VAL B 35 -22.933 24.523 17.925 1.00 35.58 C +ATOM 2092 CG2 VAL B 35 -23.167 24.625 15.429 1.00 36.12 C +ATOM 2093 N ILE B 36 -19.979 24.426 18.686 1.00 27.86 N +ATOM 2094 CA ILE B 36 -19.374 23.859 19.878 1.00 24.60 C +ATOM 2095 C ILE B 36 -20.570 23.467 20.743 1.00 22.90 C +ATOM 2096 O ILE B 36 -21.307 24.340 21.206 1.00 21.34 O +ATOM 2097 CB ILE B 36 -18.501 24.890 20.640 1.00 25.62 C +ATOM 2098 CG1 ILE B 36 -17.194 25.150 19.894 1.00 21.67 C +ATOM 2099 CG2 ILE B 36 -18.181 24.361 22.028 1.00 32.01 C +ATOM 2100 CD1 ILE B 36 -16.432 23.879 19.587 1.00 24.45 C +ATOM 2101 N SER B 37 -20.778 22.162 20.921 1.00 20.11 N +ATOM 2102 CA SER B 37 -21.889 21.652 21.729 1.00 21.78 C +ATOM 2103 C SER B 37 -21.384 21.212 23.094 1.00 21.55 C +ATOM 2104 O SER B 37 -20.609 20.263 23.202 1.00 22.68 O +ATOM 2105 CB SER B 37 -22.562 20.473 21.031 1.00 19.95 C +ATOM 2106 OG SER B 37 -23.180 20.898 19.832 1.00 19.46 O +ATOM 2107 N VAL B 38 -21.848 21.885 24.140 1.00 21.34 N +ATOM 2108 CA VAL B 38 -21.381 21.581 25.483 1.00 20.45 C +ATOM 2109 C VAL B 38 -22.445 21.281 26.526 1.00 20.06 C +ATOM 2110 O VAL B 38 -23.490 21.925 26.586 1.00 19.38 O +ATOM 2111 CB VAL B 38 -20.512 22.746 26.027 1.00 19.59 C +ATOM 2112 CG1 VAL B 38 -19.877 22.351 27.359 1.00 17.82 C +ATOM 2113 CG2 VAL B 38 -19.443 23.116 25.005 1.00 17.28 C +ATOM 2114 N VAL B 39 -22.148 20.298 27.363 1.00 19.30 N +ATOM 2115 CA VAL B 39 -23.038 19.920 28.437 1.00 19.40 C +ATOM 2116 C VAL B 39 -22.253 20.007 29.741 1.00 19.45 C +ATOM 2117 O VAL B 39 -21.276 19.283 29.936 1.00 21.38 O +ATOM 2118 CB VAL B 39 -23.566 18.493 28.253 1.00 19.17 C +ATOM 2119 CG1 VAL B 39 -24.452 18.120 29.418 1.00 21.38 C +ATOM 2120 CG2 VAL B 39 -24.342 18.398 26.956 1.00 21.52 C +ATOM 2121 N CYS B 40 -22.672 20.913 30.618 1.00 17.93 N +ATOM 2122 CA CYS B 40 -22.021 21.094 31.906 1.00 18.22 C +ATOM 2123 C CYS B 40 -22.871 20.421 32.967 1.00 20.03 C +ATOM 2124 O CYS B 40 -23.916 20.939 33.375 1.00 18.59 O +ATOM 2125 CB CYS B 40 -21.867 22.576 32.210 1.00 17.29 C +ATOM 2126 SG CYS B 40 -20.926 23.422 30.943 1.00 22.79 S +ATOM 2127 N ALA B 41 -22.406 19.261 33.413 1.00 18.62 N +ATOM 2128 CA ALA B 41 -23.123 18.469 34.393 1.00 17.46 C +ATOM 2129 C ALA B 41 -22.512 18.514 35.786 1.00 16.38 C +ATOM 2130 O ALA B 41 -21.427 19.056 35.989 1.00 14.73 O +ATOM 2131 CB ALA B 41 -23.190 17.032 33.907 1.00 14.25 C +ATOM 2132 N PRO B 42 -23.222 17.953 36.775 1.00 18.38 N +ATOM 2133 CA PRO B 42 -22.729 17.926 38.158 1.00 18.19 C +ATOM 2134 C PRO B 42 -21.416 17.139 38.263 1.00 19.17 C +ATOM 2135 O PRO B 42 -21.199 16.170 37.523 1.00 17.91 O +ATOM 2136 CB PRO B 42 -23.866 17.246 38.910 1.00 14.90 C +ATOM 2137 CG PRO B 42 -25.077 17.721 38.156 1.00 18.68 C +ATOM 2138 CD PRO B 42 -24.643 17.558 36.716 1.00 15.98 C +ATOM 2139 N PHE B 43 -20.553 17.551 39.185 1.00 16.91 N +ATOM 2140 CA PHE B 43 -19.266 16.897 39.381 1.00 18.08 C +ATOM 2141 C PHE B 43 -19.327 15.374 39.402 1.00 17.33 C +ATOM 2142 O PHE B 43 -18.484 14.710 38.807 1.00 17.70 O +ATOM 2143 CB PHE B 43 -18.611 17.377 40.682 1.00 19.94 C +ATOM 2144 CG PHE B 43 -18.135 18.802 40.640 1.00 19.42 C +ATOM 2145 CD1 PHE B 43 -17.307 19.244 39.611 1.00 20.28 C +ATOM 2146 CD2 PHE B 43 -18.484 19.693 41.649 1.00 16.52 C +ATOM 2147 CE1 PHE B 43 -16.828 20.561 39.587 1.00 19.53 C +ATOM 2148 CE2 PHE B 43 -18.014 21.004 41.638 1.00 17.44 C +ATOM 2149 CZ PHE B 43 -17.183 21.440 40.604 1.00 18.94 C +ATOM 2150 N LEU B 44 -20.319 14.823 40.088 1.00 19.12 N +ATOM 2151 CA LEU B 44 -20.456 13.372 40.208 1.00 21.40 C +ATOM 2152 C LEU B 44 -20.577 12.591 38.908 1.00 21.19 C +ATOM 2153 O LEU B 44 -20.174 11.433 38.846 1.00 21.78 O +ATOM 2154 CB LEU B 44 -21.674 13.013 41.059 1.00 22.81 C +ATOM 2155 CG LEU B 44 -21.758 13.414 42.523 1.00 25.25 C +ATOM 2156 CD1 LEU B 44 -22.963 12.709 43.125 1.00 26.17 C +ATOM 2157 CD2 LEU B 44 -20.487 13.020 43.265 1.00 27.04 C +ATOM 2158 N PHE B 45 -21.138 13.216 37.876 1.00 21.44 N +ATOM 2159 CA PHE B 45 -21.363 12.529 36.609 1.00 19.32 C +ATOM 2160 C PHE B 45 -20.296 12.716 35.553 1.00 17.84 C +ATOM 2161 O PHE B 45 -20.250 11.964 34.575 1.00 17.42 O +ATOM 2162 CB PHE B 45 -22.696 12.973 35.993 1.00 20.44 C +ATOM 2163 CG PHE B 45 -23.831 13.070 36.971 1.00 20.23 C +ATOM 2164 CD1 PHE B 45 -23.926 12.198 38.050 1.00 21.64 C +ATOM 2165 CD2 PHE B 45 -24.837 14.010 36.782 1.00 21.63 C +ATOM 2166 CE1 PHE B 45 -25.009 12.262 38.922 1.00 21.20 C +ATOM 2167 CE2 PHE B 45 -25.922 14.078 37.652 1.00 21.62 C +ATOM 2168 CZ PHE B 45 -26.006 13.203 38.719 1.00 20.58 C +ATOM 2169 N LEU B 46 -19.440 13.710 35.736 1.00 16.57 N +ATOM 2170 CA LEU B 46 -18.430 13.999 34.733 1.00 16.98 C +ATOM 2171 C LEU B 46 -17.653 12.794 34.213 1.00 16.54 C +ATOM 2172 O LEU B 46 -17.500 12.635 33.005 1.00 14.44 O +ATOM 2173 CB LEU B 46 -17.479 15.085 35.251 1.00 16.57 C +ATOM 2174 CG LEU B 46 -18.200 16.393 35.613 1.00 15.88 C +ATOM 2175 CD1 LEU B 46 -17.187 17.491 35.897 1.00 17.22 C +ATOM 2176 CD2 LEU B 46 -19.108 16.812 34.467 1.00 16.76 C +ATOM 2177 N ASP B 47 -17.187 11.939 35.117 1.00 19.36 N +ATOM 2178 CA ASP B 47 -16.411 10.760 34.737 1.00 20.82 C +ATOM 2179 C ASP B 47 -17.105 9.871 33.699 1.00 22.34 C +ATOM 2180 O ASP B 47 -16.553 9.612 32.630 1.00 22.39 O +ATOM 2181 CB ASP B 47 -16.064 9.951 35.988 1.00 22.99 C +ATOM 2182 CG ASP B 47 -15.214 8.742 35.681 1.00 23.22 C +ATOM 2183 OD1 ASP B 47 -14.417 8.804 34.728 1.00 24.59 O +ATOM 2184 OD2 ASP B 47 -15.333 7.734 36.401 1.00 26.01 O +ATOM 2185 N ARG B 48 -18.311 9.409 34.007 1.00 21.71 N +ATOM 2186 CA ARG B 48 -19.042 8.567 33.074 1.00 24.41 C +ATOM 2187 C ARG B 48 -19.448 9.348 31.838 1.00 24.48 C +ATOM 2188 O ARG B 48 -19.462 8.810 30.731 1.00 26.31 O +ATOM 2189 CB ARG B 48 -20.289 7.983 33.732 1.00 27.35 C +ATOM 2190 CG ARG B 48 -19.979 7.057 34.883 1.00 33.47 C +ATOM 2191 CD ARG B 48 -21.044 5.999 35.037 1.00 36.87 C +ATOM 2192 NE ARG B 48 -20.843 5.224 36.253 1.00 39.93 N +ATOM 2193 CZ ARG B 48 -21.544 4.144 36.574 1.00 43.63 C +ATOM 2194 NH1 ARG B 48 -22.494 3.703 35.760 1.00 46.24 N +ATOM 2195 NH2 ARG B 48 -21.300 3.508 37.714 1.00 46.10 N +ATOM 2196 N LEU B 49 -19.780 10.618 32.028 1.00 23.00 N +ATOM 2197 CA LEU B 49 -20.184 11.460 30.915 1.00 22.31 C +ATOM 2198 C LEU B 49 -19.067 11.629 29.896 1.00 22.35 C +ATOM 2199 O LEU B 49 -19.319 11.620 28.693 1.00 23.52 O +ATOM 2200 CB LEU B 49 -20.657 12.821 31.431 1.00 18.84 C +ATOM 2201 CG LEU B 49 -22.179 12.952 31.517 1.00 20.30 C +ATOM 2202 CD1 LEU B 49 -22.795 11.667 32.048 1.00 18.41 C +ATOM 2203 CD2 LEU B 49 -22.539 14.132 32.398 1.00 19.95 C +ATOM 2204 N VAL B 50 -17.834 11.778 30.370 1.00 22.96 N +ATOM 2205 CA VAL B 50 -16.701 11.932 29.460 1.00 26.21 C +ATOM 2206 C VAL B 50 -16.468 10.610 28.742 1.00 27.82 C +ATOM 2207 O VAL B 50 -16.127 10.583 27.565 1.00 28.20 O +ATOM 2208 CB VAL B 50 -15.414 12.347 30.216 1.00 25.14 C +ATOM 2209 CG1 VAL B 50 -14.196 12.191 29.308 1.00 22.93 C +ATOM 2210 CG2 VAL B 50 -15.535 13.801 30.673 1.00 22.22 C +ATOM 2211 N GLN B 51 -16.667 9.517 29.466 1.00 29.99 N +ATOM 2212 CA GLN B 51 -16.514 8.182 28.909 1.00 32.11 C +ATOM 2213 C GLN B 51 -17.513 7.998 27.773 1.00 30.50 C +ATOM 2214 O GLN B 51 -17.151 7.641 26.660 1.00 30.11 O +ATOM 2215 CB GLN B 51 -16.814 7.132 29.971 1.00 34.86 C +ATOM 2216 CG GLN B 51 -15.689 6.181 30.261 1.00 42.45 C +ATOM 2217 CD GLN B 51 -14.679 6.772 31.207 1.00 47.44 C +ATOM 2218 OE1 GLN B 51 -13.851 7.606 30.822 1.00 49.85 O +ATOM 2219 NE2 GLN B 51 -14.748 6.356 32.468 1.00 50.16 N +ATOM 2220 N ALA B 52 -18.781 8.246 28.079 1.00 29.67 N +ATOM 2221 CA ALA B 52 -19.860 8.093 27.114 1.00 30.16 C +ATOM 2222 C ALA B 52 -19.752 8.999 25.887 1.00 31.57 C +ATOM 2223 O ALA B 52 -20.157 8.609 24.794 1.00 31.69 O +ATOM 2224 CB ALA B 52 -21.196 8.319 27.807 1.00 26.54 C +ATOM 2225 N ALA B 53 -19.207 10.200 26.062 1.00 32.49 N +ATOM 2226 CA ALA B 53 -19.087 11.143 24.953 1.00 33.96 C +ATOM 2227 C ALA B 53 -17.793 10.994 24.162 1.00 35.22 C +ATOM 2228 O ALA B 53 -17.584 11.689 23.169 1.00 35.36 O +ATOM 2229 CB ALA B 53 -19.219 12.582 25.470 1.00 29.87 C +ATOM 2230 N ASP B 54 -16.925 10.087 24.593 1.00 37.99 N +ATOM 2231 CA ASP B 54 -15.656 9.881 23.903 1.00 39.99 C +ATOM 2232 C ASP B 54 -15.867 9.521 22.436 1.00 40.23 C +ATOM 2233 O ASP B 54 -16.704 8.679 22.106 1.00 39.86 O +ATOM 2234 CB ASP B 54 -14.856 8.768 24.576 1.00 42.97 C +ATOM 2235 CG ASP B 54 -13.402 8.752 24.139 1.00 46.95 C +ATOM 2236 OD1 ASP B 54 -12.895 9.814 23.712 1.00 47.63 O +ATOM 2237 OD2 ASP B 54 -12.762 7.683 24.236 1.00 47.82 O +ATOM 2238 N GLY B 55 -15.103 10.162 21.558 1.00 40.42 N +ATOM 2239 CA GLY B 55 -15.222 9.882 20.139 1.00 39.84 C +ATOM 2240 C GLY B 55 -16.409 10.550 19.469 1.00 40.48 C +ATOM 2241 O GLY B 55 -16.815 10.161 18.373 1.00 42.95 O +ATOM 2242 N THR B 56 -16.987 11.546 20.125 1.00 37.71 N +ATOM 2243 CA THR B 56 -18.114 12.257 19.548 1.00 35.05 C +ATOM 2244 C THR B 56 -17.806 13.740 19.630 1.00 34.25 C +ATOM 2245 O THR B 56 -16.731 14.130 20.090 1.00 33.06 O +ATOM 2246 CB THR B 56 -19.433 11.969 20.306 1.00 34.06 C +ATOM 2247 OG1 THR B 56 -19.382 12.564 21.606 1.00 31.89 O +ATOM 2248 CG2 THR B 56 -19.646 10.475 20.451 1.00 32.20 C +ATOM 2249 N ASP B 57 -18.743 14.565 19.180 1.00 34.04 N +ATOM 2250 CA ASP B 57 -18.548 16.004 19.216 1.00 35.31 C +ATOM 2251 C ASP B 57 -19.109 16.629 20.484 1.00 34.11 C +ATOM 2252 O ASP B 57 -18.848 17.792 20.775 1.00 36.01 O +ATOM 2253 CB ASP B 57 -19.180 16.661 17.989 1.00 35.97 C +ATOM 2254 CG ASP B 57 -18.436 16.335 16.711 1.00 38.73 C +ATOM 2255 OD1 ASP B 57 -17.192 16.220 16.764 1.00 38.85 O +ATOM 2256 OD2 ASP B 57 -19.089 16.208 15.655 1.00 40.83 O +ATOM 2257 N LEU B 58 -19.879 15.860 21.239 1.00 31.70 N +ATOM 2258 CA LEU B 58 -20.447 16.375 22.472 1.00 31.76 C +ATOM 2259 C LEU B 58 -19.300 16.624 23.453 1.00 30.93 C +ATOM 2260 O LEU B 58 -18.497 15.733 23.733 1.00 30.42 O +ATOM 2261 CB LEU B 58 -21.456 15.372 23.042 1.00 32.07 C +ATOM 2262 CG LEU B 58 -22.417 15.830 24.145 1.00 34.87 C +ATOM 2263 CD1 LEU B 58 -21.749 15.720 25.494 1.00 37.36 C +ATOM 2264 CD2 LEU B 58 -22.876 17.259 23.868 1.00 33.87 C +ATOM 2265 N LYS B 59 -19.208 17.852 23.948 1.00 28.96 N +ATOM 2266 CA LYS B 59 -18.157 18.207 24.889 1.00 27.27 C +ATOM 2267 C LYS B 59 -18.705 18.278 26.306 1.00 23.12 C +ATOM 2268 O LYS B 59 -19.830 18.725 26.528 1.00 20.31 O +ATOM 2269 CB LYS B 59 -17.524 19.543 24.489 1.00 28.24 C +ATOM 2270 CG LYS B 59 -16.775 19.465 23.174 1.00 32.51 C +ATOM 2271 CD LYS B 59 -15.607 18.493 23.277 1.00 38.02 C +ATOM 2272 CE LYS B 59 -15.233 17.914 21.918 1.00 42.05 C +ATOM 2273 NZ LYS B 59 -14.919 18.971 20.918 1.00 46.73 N +ATOM 2274 N ILE B 60 -17.905 17.823 27.262 1.00 20.14 N +ATOM 2275 CA ILE B 60 -18.324 17.828 28.655 1.00 20.70 C +ATOM 2276 C ILE B 60 -17.675 18.955 29.449 1.00 19.50 C +ATOM 2277 O ILE B 60 -16.463 19.166 29.374 1.00 20.72 O +ATOM 2278 CB ILE B 60 -17.992 16.486 29.334 1.00 21.46 C +ATOM 2279 CG1 ILE B 60 -18.620 15.333 28.539 1.00 19.64 C +ATOM 2280 CG2 ILE B 60 -18.495 16.494 30.772 1.00 20.08 C +ATOM 2281 CD1 ILE B 60 -20.129 15.429 28.377 1.00 18.41 C +ATOM 2282 N GLY B 61 -18.496 19.681 30.204 1.00 18.46 N +ATOM 2283 CA GLY B 61 -17.989 20.773 31.014 1.00 16.39 C +ATOM 2284 C GLY B 61 -18.401 20.669 32.473 1.00 16.29 C +ATOM 2285 O GLY B 61 -19.296 19.898 32.831 1.00 14.38 O +ATOM 2286 N ALA B 62 -17.733 21.446 33.318 1.00 15.27 N +ATOM 2287 CA ALA B 62 -18.022 21.477 34.742 1.00 15.30 C +ATOM 2288 C ALA B 62 -18.750 22.790 34.994 1.00 15.99 C +ATOM 2289 O ALA B 62 -18.587 23.746 34.236 1.00 18.23 O +ATOM 2290 CB ALA B 62 -16.723 21.421 35.546 1.00 14.44 C +ATOM 2291 N GLN B 63 -19.546 22.841 36.056 1.00 16.72 N +ATOM 2292 CA GLN B 63 -20.316 24.039 36.373 1.00 17.25 C +ATOM 2293 C GLN B 63 -19.531 25.003 37.247 1.00 18.57 C +ATOM 2294 O GLN B 63 -19.976 26.115 37.538 1.00 18.30 O +ATOM 2295 CB GLN B 63 -21.618 23.639 37.058 1.00 15.96 C +ATOM 2296 CG GLN B 63 -22.375 22.575 36.288 1.00 14.65 C +ATOM 2297 CD GLN B 63 -23.683 22.185 36.944 1.00 16.72 C +ATOM 2298 OE1 GLN B 63 -23.999 22.623 38.056 1.00 17.00 O +ATOM 2299 NE2 GLN B 63 -24.449 21.348 36.260 1.00 15.70 N +ATOM 2300 N THR B 64 -18.358 24.565 37.674 1.00 17.49 N +ATOM 2301 CA THR B 64 -17.501 25.401 38.486 1.00 18.50 C +ATOM 2302 C THR B 64 -16.235 24.629 38.802 1.00 18.33 C +ATOM 2303 O THR B 64 -16.047 23.511 38.336 1.00 19.17 O +ATOM 2304 CB THR B 64 -18.208 25.850 39.802 1.00 16.73 C +ATOM 2305 OG1 THR B 64 -17.481 26.939 40.379 1.00 15.91 O +ATOM 2306 CG2 THR B 64 -18.274 24.719 40.810 1.00 13.36 C +ATOM 2307 N MET B 65 -15.363 25.246 39.578 1.00 20.91 N +ATOM 2308 CA MET B 65 -14.111 24.625 39.981 1.00 22.79 C +ATOM 2309 C MET B 65 -13.432 25.645 40.866 1.00 22.45 C +ATOM 2310 O MET B 65 -13.891 26.784 40.976 1.00 22.64 O +ATOM 2311 CB MET B 65 -13.212 24.356 38.778 1.00 24.05 C +ATOM 2312 CG MET B 65 -12.829 25.624 38.034 1.00 27.77 C +ATOM 2313 SD MET B 65 -11.398 25.455 36.966 1.00 24.58 S +ATOM 2314 CE MET B 65 -11.986 24.395 35.805 1.00 31.48 C +ATOM 2315 N HIS B 66 -12.343 25.233 41.497 1.00 20.61 N +ATOM 2316 CA HIS B 66 -11.591 26.136 42.343 1.00 20.79 C +ATOM 2317 C HIS B 66 -10.450 26.679 41.485 1.00 20.50 C +ATOM 2318 O HIS B 66 -10.282 26.264 40.332 1.00 19.72 O +ATOM 2319 CB HIS B 66 -11.057 25.384 43.555 1.00 20.26 C +ATOM 2320 CG HIS B 66 -10.529 26.277 44.629 1.00 21.21 C +ATOM 2321 ND1 HIS B 66 -9.214 26.682 44.678 1.00 24.06 N +ATOM 2322 CD2 HIS B 66 -11.145 26.860 45.684 1.00 23.18 C +ATOM 2323 CE1 HIS B 66 -9.041 27.475 45.720 1.00 24.15 C +ATOM 2324 NE2 HIS B 66 -10.197 27.600 46.347 1.00 23.29 N +ATOM 2325 N PHE B 67 -9.680 27.619 42.020 1.00 18.96 N +ATOM 2326 CA PHE B 67 -8.572 28.169 41.254 1.00 18.98 C +ATOM 2327 C PHE B 67 -7.244 27.474 41.543 1.00 16.85 C +ATOM 2328 O PHE B 67 -6.366 27.451 40.697 1.00 19.81 O +ATOM 2329 CB PHE B 67 -8.452 29.677 41.499 1.00 18.63 C +ATOM 2330 CG PHE B 67 -8.383 30.058 42.950 1.00 16.77 C +ATOM 2331 CD1 PHE B 67 -7.194 29.929 43.664 1.00 18.19 C +ATOM 2332 CD2 PHE B 67 -9.504 30.564 43.598 1.00 14.68 C +ATOM 2333 CE1 PHE B 67 -7.123 30.306 45.010 1.00 15.15 C +ATOM 2334 CE2 PHE B 67 -9.447 30.946 44.947 1.00 13.07 C +ATOM 2335 CZ PHE B 67 -8.257 30.818 45.649 1.00 15.12 C +ATOM 2336 N ALA B 68 -7.104 26.890 42.727 1.00 15.92 N +ATOM 2337 CA ALA B 68 -5.858 26.211 43.081 1.00 17.72 C +ATOM 2338 C ALA B 68 -5.738 24.816 42.455 1.00 18.58 C +ATOM 2339 O ALA B 68 -6.742 24.168 42.151 1.00 19.53 O +ATOM 2340 CB ALA B 68 -5.735 26.113 44.603 1.00 15.74 C +ATOM 2341 N ASP B 69 -4.506 24.354 42.260 1.00 21.39 N +ATOM 2342 CA ASP B 69 -4.286 23.032 41.679 1.00 21.03 C +ATOM 2343 C ASP B 69 -4.639 21.940 42.673 1.00 20.73 C +ATOM 2344 O ASP B 69 -5.010 20.837 42.289 1.00 22.42 O +ATOM 2345 CB ASP B 69 -2.832 22.854 41.252 1.00 20.94 C +ATOM 2346 CG ASP B 69 -2.432 23.797 40.150 1.00 24.89 C +ATOM 2347 OD1 ASP B 69 -3.249 24.005 39.226 1.00 26.03 O +ATOM 2348 OD2 ASP B 69 -1.295 24.318 40.203 1.00 24.41 O +ATOM 2349 N GLN B 70 -4.523 22.257 43.953 1.00 21.49 N +ATOM 2350 CA GLN B 70 -4.816 21.305 45.009 1.00 24.20 C +ATOM 2351 C GLN B 70 -4.694 22.068 46.311 1.00 23.97 C +ATOM 2352 O GLN B 70 -4.203 23.194 46.322 1.00 24.52 O +ATOM 2353 CB GLN B 70 -3.787 20.177 44.987 1.00 28.89 C +ATOM 2354 CG GLN B 70 -2.363 20.683 45.167 1.00 40.21 C +ATOM 2355 CD GLN B 70 -1.331 19.581 45.100 1.00 48.24 C +ATOM 2356 OE1 GLN B 70 -1.299 18.690 45.952 1.00 53.02 O +ATOM 2357 NE2 GLN B 70 -0.474 19.631 44.079 1.00 53.58 N +ATOM 2358 N GLY B 71 -5.133 21.466 47.409 1.00 25.17 N +ATOM 2359 CA GLY B 71 -5.010 22.151 48.678 1.00 26.03 C +ATOM 2360 C GLY B 71 -6.116 21.906 49.677 1.00 26.27 C +ATOM 2361 O GLY B 71 -7.043 21.131 49.437 1.00 26.55 O +ATOM 2362 N ALA B 72 -6.006 22.589 50.812 1.00 26.09 N +ATOM 2363 CA ALA B 72 -6.979 22.473 51.882 1.00 25.57 C +ATOM 2364 C ALA B 72 -8.231 23.286 51.547 1.00 23.77 C +ATOM 2365 O ALA B 72 -8.434 24.380 52.075 1.00 25.50 O +ATOM 2366 CB ALA B 72 -6.359 22.950 53.197 1.00 21.92 C +ATOM 2367 N TYR B 73 -9.057 22.743 50.657 1.00 21.82 N +ATOM 2368 CA TYR B 73 -10.298 23.388 50.233 1.00 19.08 C +ATOM 2369 C TYR B 73 -11.361 22.304 50.166 1.00 19.18 C +ATOM 2370 O TYR B 73 -11.797 21.903 49.088 1.00 20.96 O +ATOM 2371 CB TYR B 73 -10.123 24.028 48.855 1.00 18.21 C +ATOM 2372 CG TYR B 73 -9.004 25.044 48.790 1.00 20.24 C +ATOM 2373 CD1 TYR B 73 -9.168 26.324 49.311 1.00 20.62 C +ATOM 2374 CD2 TYR B 73 -7.777 24.717 48.221 1.00 18.26 C +ATOM 2375 CE1 TYR B 73 -8.135 27.258 49.266 1.00 24.69 C +ATOM 2376 CE2 TYR B 73 -6.739 25.638 48.171 1.00 23.10 C +ATOM 2377 CZ TYR B 73 -6.923 26.909 48.694 1.00 24.70 C +ATOM 2378 OH TYR B 73 -5.901 27.834 48.631 1.00 28.25 O +ATOM 2379 N THR B 74 -11.769 21.828 51.334 1.00 19.44 N +ATOM 2380 CA THR B 74 -12.754 20.770 51.428 1.00 18.87 C +ATOM 2381 C THR B 74 -13.965 21.031 50.551 1.00 19.83 C +ATOM 2382 O THR B 74 -14.561 22.111 50.594 1.00 18.03 O +ATOM 2383 CB THR B 74 -13.198 20.569 52.883 1.00 19.55 C +ATOM 2384 OG1 THR B 74 -12.057 20.204 53.671 1.00 20.50 O +ATOM 2385 CG2 THR B 74 -14.254 19.470 52.980 1.00 17.87 C +ATOM 2386 N GLY B 75 -14.301 20.036 49.735 1.00 16.68 N +ATOM 2387 CA GLY B 75 -15.446 20.154 48.854 1.00 17.53 C +ATOM 2388 C GLY B 75 -15.174 20.739 47.481 1.00 15.67 C +ATOM 2389 O GLY B 75 -15.995 20.591 46.577 1.00 18.57 O +ATOM 2390 N GLU B 76 -14.034 21.394 47.307 1.00 13.38 N +ATOM 2391 CA GLU B 76 -13.723 21.999 46.019 1.00 15.53 C +ATOM 2392 C GLU B 76 -13.067 21.038 45.027 1.00 14.74 C +ATOM 2393 O GLU B 76 -12.419 20.070 45.413 1.00 13.96 O +ATOM 2394 CB GLU B 76 -12.833 23.232 46.221 1.00 17.36 C +ATOM 2395 CG GLU B 76 -13.521 24.387 46.935 1.00 16.92 C +ATOM 2396 CD GLU B 76 -14.659 24.981 46.129 1.00 20.33 C +ATOM 2397 OE1 GLU B 76 -14.413 25.460 44.998 1.00 25.49 O +ATOM 2398 OE2 GLU B 76 -15.804 24.977 46.618 1.00 22.23 O +ATOM 2399 N VAL B 77 -13.252 21.321 43.743 1.00 16.14 N +ATOM 2400 CA VAL B 77 -12.686 20.508 42.667 1.00 15.45 C +ATOM 2401 C VAL B 77 -11.670 21.359 41.905 1.00 15.33 C +ATOM 2402 O VAL B 77 -11.971 22.486 41.514 1.00 14.63 O +ATOM 2403 CB VAL B 77 -13.792 20.038 41.699 1.00 13.57 C +ATOM 2404 CG1 VAL B 77 -13.183 19.305 40.517 1.00 11.62 C +ATOM 2405 CG2 VAL B 77 -14.766 19.141 42.441 1.00 12.31 C +ATOM 2406 N SER B 78 -10.476 20.816 41.683 1.00 15.14 N +ATOM 2407 CA SER B 78 -9.429 21.571 40.996 1.00 16.28 C +ATOM 2408 C SER B 78 -9.406 21.432 39.480 1.00 16.03 C +ATOM 2409 O SER B 78 -9.885 20.446 38.918 1.00 16.86 O +ATOM 2410 CB SER B 78 -8.049 21.171 41.524 1.00 14.79 C +ATOM 2411 OG SER B 78 -7.591 19.997 40.878 1.00 18.56 O +ATOM 2412 N PRO B 79 -8.851 22.441 38.794 1.00 14.97 N +ATOM 2413 CA PRO B 79 -8.776 22.376 37.337 1.00 16.63 C +ATOM 2414 C PRO B 79 -7.911 21.187 36.891 1.00 16.59 C +ATOM 2415 O PRO B 79 -8.145 20.594 35.840 1.00 18.07 O +ATOM 2416 CB PRO B 79 -8.193 23.748 36.955 1.00 14.20 C +ATOM 2417 CG PRO B 79 -7.571 24.258 38.224 1.00 12.24 C +ATOM 2418 CD PRO B 79 -8.506 23.788 39.278 1.00 13.85 C +ATOM 2419 N VAL B 80 -6.922 20.827 37.700 1.00 16.76 N +ATOM 2420 CA VAL B 80 -6.071 19.695 37.372 1.00 17.50 C +ATOM 2421 C VAL B 80 -6.947 18.444 37.306 1.00 18.38 C +ATOM 2422 O VAL B 80 -6.890 17.682 36.337 1.00 17.69 O +ATOM 2423 CB VAL B 80 -4.969 19.499 38.434 1.00 18.70 C +ATOM 2424 CG1 VAL B 80 -4.145 18.252 38.116 1.00 15.80 C +ATOM 2425 CG2 VAL B 80 -4.075 20.729 38.473 1.00 19.02 C +ATOM 2426 N MET B 81 -7.764 18.249 38.339 1.00 18.97 N +ATOM 2427 CA MET B 81 -8.676 17.109 38.403 1.00 17.69 C +ATOM 2428 C MET B 81 -9.607 17.077 37.199 1.00 18.31 C +ATOM 2429 O MET B 81 -9.888 16.010 36.659 1.00 19.00 O +ATOM 2430 CB MET B 81 -9.549 17.186 39.650 1.00 20.31 C +ATOM 2431 CG MET B 81 -8.834 17.069 40.965 1.00 18.48 C +ATOM 2432 SD MET B 81 -10.045 17.234 42.290 1.00 19.38 S +ATOM 2433 CE MET B 81 -9.012 16.948 43.716 1.00 15.55 C +ATOM 2434 N LEU B 82 -10.102 18.247 36.797 1.00 17.88 N +ATOM 2435 CA LEU B 82 -11.016 18.338 35.663 1.00 18.51 C +ATOM 2436 C LEU B 82 -10.324 18.036 34.347 1.00 20.38 C +ATOM 2437 O LEU B 82 -10.842 17.277 33.528 1.00 23.11 O +ATOM 2438 CB LEU B 82 -11.655 19.728 35.596 1.00 16.32 C +ATOM 2439 CG LEU B 82 -12.602 20.055 36.751 1.00 18.42 C +ATOM 2440 CD1 LEU B 82 -13.026 21.508 36.673 1.00 13.47 C +ATOM 2441 CD2 LEU B 82 -13.813 19.125 36.697 1.00 15.39 C +ATOM 2442 N LYS B 83 -9.157 18.636 34.140 1.00 21.28 N +ATOM 2443 CA LYS B 83 -8.410 18.407 32.916 1.00 24.63 C +ATOM 2444 C LYS B 83 -8.109 16.918 32.807 1.00 23.99 C +ATOM 2445 O LYS B 83 -8.369 16.291 31.785 1.00 24.91 O +ATOM 2446 CB LYS B 83 -7.094 19.188 32.932 1.00 26.09 C +ATOM 2447 CG LYS B 83 -6.648 19.661 31.558 1.00 28.99 C +ATOM 2448 CD LYS B 83 -6.549 18.535 30.549 1.00 34.01 C +ATOM 2449 CE LYS B 83 -6.289 19.078 29.145 1.00 36.02 C +ATOM 2450 NZ LYS B 83 -7.438 19.881 28.633 1.00 38.22 N +ATOM 2451 N ASP B 84 -7.568 16.362 33.883 1.00 24.93 N +ATOM 2452 CA ASP B 84 -7.215 14.954 33.935 1.00 27.19 C +ATOM 2453 C ASP B 84 -8.388 14.043 33.568 1.00 26.30 C +ATOM 2454 O ASP B 84 -8.203 13.023 32.906 1.00 24.55 O +ATOM 2455 CB ASP B 84 -6.714 14.601 35.335 1.00 30.31 C +ATOM 2456 CG ASP B 84 -6.212 13.181 35.427 1.00 35.13 C +ATOM 2457 OD1 ASP B 84 -5.134 12.897 34.861 1.00 39.45 O +ATOM 2458 OD2 ASP B 84 -6.899 12.347 36.056 1.00 36.75 O +ATOM 2459 N LEU B 85 -9.590 14.417 33.998 1.00 25.36 N +ATOM 2460 CA LEU B 85 -10.786 13.627 33.723 1.00 24.59 C +ATOM 2461 C LEU B 85 -11.199 13.676 32.256 1.00 23.95 C +ATOM 2462 O LEU B 85 -11.880 12.778 31.765 1.00 23.87 O +ATOM 2463 CB LEU B 85 -11.953 14.127 34.572 1.00 27.12 C +ATOM 2464 CG LEU B 85 -12.648 13.096 35.453 1.00 30.72 C +ATOM 2465 CD1 LEU B 85 -13.869 13.732 36.080 1.00 33.88 C +ATOM 2466 CD2 LEU B 85 -13.043 11.886 34.627 1.00 36.77 C +ATOM 2467 N GLY B 86 -10.798 14.732 31.561 1.00 20.32 N +ATOM 2468 CA GLY B 86 -11.174 14.859 30.170 1.00 21.66 C +ATOM 2469 C GLY B 86 -12.239 15.927 29.976 1.00 21.98 C +ATOM 2470 O GLY B 86 -12.833 16.032 28.906 1.00 21.61 O +ATOM 2471 N VAL B 87 -12.500 16.710 31.017 1.00 21.66 N +ATOM 2472 CA VAL B 87 -13.473 17.790 30.917 1.00 21.81 C +ATOM 2473 C VAL B 87 -12.787 18.905 30.130 1.00 21.83 C +ATOM 2474 O VAL B 87 -11.594 19.149 30.305 1.00 21.61 O +ATOM 2475 CB VAL B 87 -13.878 18.307 32.317 1.00 23.61 C +ATOM 2476 CG1 VAL B 87 -14.826 19.494 32.190 1.00 20.03 C +ATOM 2477 CG2 VAL B 87 -14.534 17.184 33.107 1.00 19.86 C +ATOM 2478 N THR B 88 -13.527 19.578 29.259 1.00 20.62 N +ATOM 2479 CA THR B 88 -12.928 20.634 28.461 1.00 22.33 C +ATOM 2480 C THR B 88 -13.428 22.042 28.790 1.00 21.83 C +ATOM 2481 O THR B 88 -12.692 23.013 28.629 1.00 21.21 O +ATOM 2482 CB THR B 88 -13.115 20.352 26.943 1.00 24.24 C +ATOM 2483 OG1 THR B 88 -14.494 20.088 26.669 1.00 27.22 O +ATOM 2484 CG2 THR B 88 -12.290 19.140 26.520 1.00 23.31 C +ATOM 2485 N TYR B 89 -14.671 22.159 29.246 1.00 20.41 N +ATOM 2486 CA TYR B 89 -15.210 23.472 29.591 1.00 19.51 C +ATOM 2487 C TYR B 89 -15.533 23.579 31.073 1.00 18.81 C +ATOM 2488 O TYR B 89 -15.716 22.577 31.764 1.00 18.01 O +ATOM 2489 CB TYR B 89 -16.485 23.780 28.790 1.00 18.19 C +ATOM 2490 CG TYR B 89 -16.258 23.991 27.309 1.00 19.69 C +ATOM 2491 CD1 TYR B 89 -16.118 22.906 26.444 1.00 18.99 C +ATOM 2492 CD2 TYR B 89 -16.153 25.276 26.778 1.00 17.23 C +ATOM 2493 CE1 TYR B 89 -15.876 23.094 25.088 1.00 19.03 C +ATOM 2494 CE2 TYR B 89 -15.907 25.477 25.423 1.00 19.84 C +ATOM 2495 CZ TYR B 89 -15.768 24.379 24.580 1.00 21.50 C +ATOM 2496 OH TYR B 89 -15.494 24.563 23.236 1.00 22.01 O +ATOM 2497 N VAL B 90 -15.590 24.809 31.560 1.00 16.23 N +ATOM 2498 CA VAL B 90 -15.928 25.048 32.947 1.00 15.95 C +ATOM 2499 C VAL B 90 -16.624 26.394 33.059 1.00 15.63 C +ATOM 2500 O VAL B 90 -16.154 27.406 32.536 1.00 15.09 O +ATOM 2501 CB VAL B 90 -14.681 25.034 33.871 1.00 16.52 C +ATOM 2502 CG1 VAL B 90 -13.695 26.116 33.461 1.00 15.73 C +ATOM 2503 CG2 VAL B 90 -15.116 25.240 35.318 1.00 15.83 C +ATOM 2504 N ILE B 91 -17.767 26.390 33.726 1.00 16.28 N +ATOM 2505 CA ILE B 91 -18.525 27.605 33.928 1.00 14.26 C +ATOM 2506 C ILE B 91 -17.929 28.308 35.139 1.00 14.79 C +ATOM 2507 O ILE B 91 -17.706 27.690 36.187 1.00 13.24 O +ATOM 2508 CB ILE B 91 -20.011 27.291 34.187 1.00 15.55 C +ATOM 2509 CG1 ILE B 91 -20.609 26.613 32.946 1.00 15.04 C +ATOM 2510 CG2 ILE B 91 -20.771 28.588 34.537 1.00 12.91 C +ATOM 2511 CD1 ILE B 91 -21.979 25.997 33.163 1.00 14.47 C +ATOM 2512 N LEU B 92 -17.666 29.599 34.988 1.00 14.11 N +ATOM 2513 CA LEU B 92 -17.090 30.381 36.067 1.00 17.73 C +ATOM 2514 C LEU B 92 -17.897 31.641 36.329 1.00 18.28 C +ATOM 2515 O LEU B 92 -18.357 32.298 35.397 1.00 19.27 O +ATOM 2516 CB LEU B 92 -15.647 30.771 35.726 1.00 15.26 C +ATOM 2517 CG LEU B 92 -14.666 29.637 35.419 1.00 16.08 C +ATOM 2518 CD1 LEU B 92 -13.310 30.230 35.027 1.00 15.63 C +ATOM 2519 CD2 LEU B 92 -14.534 28.731 36.635 1.00 11.65 C +ATOM 2520 N GLY B 93 -18.064 31.969 37.605 1.00 19.53 N +ATOM 2521 CA GLY B 93 -18.785 33.172 37.969 1.00 19.57 C +ATOM 2522 C GLY B 93 -20.277 33.192 37.694 1.00 21.24 C +ATOM 2523 O GLY B 93 -20.857 34.267 37.521 1.00 20.32 O +ATOM 2524 N HIS B 94 -20.909 32.023 37.638 1.00 19.76 N +ATOM 2525 CA HIS B 94 -22.347 31.979 37.419 1.00 19.45 C +ATOM 2526 C HIS B 94 -22.969 32.784 38.561 1.00 21.24 C +ATOM 2527 O HIS B 94 -22.552 32.648 39.715 1.00 20.27 O +ATOM 2528 CB HIS B 94 -22.851 30.538 37.457 1.00 18.49 C +ATOM 2529 CG HIS B 94 -24.250 30.386 36.953 1.00 19.39 C +ATOM 2530 ND1 HIS B 94 -25.356 30.635 37.738 1.00 18.65 N +ATOM 2531 CD2 HIS B 94 -24.721 30.111 35.714 1.00 17.70 C +ATOM 2532 CE1 HIS B 94 -26.448 30.525 37.002 1.00 18.21 C +ATOM 2533 NE2 HIS B 94 -26.089 30.209 35.771 1.00 17.89 N +ATOM 2534 N SER B 95 -23.961 33.614 38.251 1.00 21.42 N +ATOM 2535 CA SER B 95 -24.588 34.450 39.282 1.00 22.70 C +ATOM 2536 C SER B 95 -25.048 33.666 40.505 1.00 20.70 C +ATOM 2537 O SER B 95 -25.048 34.186 41.620 1.00 20.36 O +ATOM 2538 CB SER B 95 -25.765 35.241 38.698 1.00 21.33 C +ATOM 2539 OG SER B 95 -26.789 34.384 38.249 1.00 28.24 O +ATOM 2540 N GLU B 96 -25.440 32.416 40.299 1.00 19.71 N +ATOM 2541 CA GLU B 96 -25.883 31.579 41.403 1.00 19.99 C +ATOM 2542 C GLU B 96 -24.777 31.401 42.432 1.00 19.62 C +ATOM 2543 O GLU B 96 -25.028 31.384 43.636 1.00 20.86 O +ATOM 2544 CB GLU B 96 -26.343 30.217 40.878 1.00 20.04 C +ATOM 2545 CG GLU B 96 -27.844 30.158 40.580 1.00 20.21 C +ATOM 2546 CD GLU B 96 -28.182 29.215 39.445 1.00 19.00 C +ATOM 2547 OE1 GLU B 96 -27.533 28.149 39.336 1.00 20.28 O +ATOM 2548 OE2 GLU B 96 -29.102 29.535 38.666 1.00 16.26 O +ATOM 2549 N ARG B 97 -23.545 31.269 41.963 1.00 20.16 N +ATOM 2550 CA ARG B 97 -22.444 31.095 42.890 1.00 20.53 C +ATOM 2551 C ARG B 97 -22.001 32.440 43.443 1.00 20.25 C +ATOM 2552 O ARG B 97 -21.575 32.529 44.594 1.00 20.79 O +ATOM 2553 CB ARG B 97 -21.283 30.372 42.209 1.00 20.56 C +ATOM 2554 CG ARG B 97 -21.706 29.050 41.599 1.00 21.43 C +ATOM 2555 CD ARG B 97 -20.577 28.049 41.558 1.00 23.93 C +ATOM 2556 NE ARG B 97 -20.813 26.965 42.507 1.00 29.93 N +ATOM 2557 CZ ARG B 97 -20.464 27.000 43.784 1.00 27.73 C +ATOM 2558 NH1 ARG B 97 -19.849 28.061 44.271 1.00 35.62 N +ATOM 2559 NH2 ARG B 97 -20.752 25.988 44.578 1.00 27.37 N +ATOM 2560 N ARG B 98 -22.120 33.486 42.630 1.00 19.51 N +ATOM 2561 CA ARG B 98 -21.737 34.824 43.063 1.00 23.88 C +ATOM 2562 C ARG B 98 -22.691 35.289 44.162 1.00 25.24 C +ATOM 2563 O ARG B 98 -22.292 36.008 45.069 1.00 30.59 O +ATOM 2564 CB ARG B 98 -21.775 35.807 41.880 1.00 22.01 C +ATOM 2565 CG ARG B 98 -21.206 35.227 40.601 1.00 27.26 C +ATOM 2566 CD ARG B 98 -21.121 36.234 39.461 1.00 25.65 C +ATOM 2567 NE ARG B 98 -20.097 37.226 39.734 1.00 30.71 N +ATOM 2568 CZ ARG B 98 -19.114 37.559 38.904 1.00 26.27 C +ATOM 2569 NH1 ARG B 98 -19.000 36.987 37.714 1.00 21.83 N +ATOM 2570 NH2 ARG B 98 -18.230 38.466 39.288 1.00 24.76 N +ATOM 2571 N GLN B 99 -23.944 34.851 44.093 1.00 26.97 N +ATOM 2572 CA GLN B 99 -24.945 35.246 45.077 1.00 29.52 C +ATOM 2573 C GLN B 99 -25.017 34.404 46.345 1.00 29.91 C +ATOM 2574 O GLN B 99 -25.283 34.933 47.425 1.00 31.32 O +ATOM 2575 CB GLN B 99 -26.338 35.270 44.435 1.00 30.82 C +ATOM 2576 CG GLN B 99 -26.554 36.415 43.454 1.00 39.33 C +ATOM 2577 CD GLN B 99 -27.946 36.405 42.830 1.00 44.90 C +ATOM 2578 OE1 GLN B 99 -28.309 35.482 42.095 1.00 44.75 O +ATOM 2579 NE2 GLN B 99 -28.732 37.438 43.123 1.00 48.21 N +ATOM 2580 N MET B 100 -24.779 33.104 46.233 1.00 28.45 N +ATOM 2581 CA MET B 100 -24.897 32.243 47.400 1.00 28.66 C +ATOM 2582 C MET B 100 -23.618 31.637 47.954 1.00 28.39 C +ATOM 2583 O MET B 100 -23.560 31.293 49.136 1.00 28.48 O +ATOM 2584 CB MET B 100 -25.876 31.103 47.100 1.00 29.97 C +ATOM 2585 CG MET B 100 -27.235 31.551 46.584 1.00 31.03 C +ATOM 2586 SD MET B 100 -28.289 30.160 46.085 1.00 35.51 S +ATOM 2587 CE MET B 100 -27.700 29.853 44.424 1.00 35.53 C +ATOM 2588 N PHE B 101 -22.589 31.509 47.128 1.00 26.18 N +ATOM 2589 CA PHE B 101 -21.376 30.867 47.611 1.00 22.33 C +ATOM 2590 C PHE B 101 -20.115 31.700 47.625 1.00 23.38 C +ATOM 2591 O PHE B 101 -19.012 31.182 47.458 1.00 23.79 O +ATOM 2592 CB PHE B 101 -21.184 29.565 46.839 1.00 18.43 C +ATOM 2593 CG PHE B 101 -22.448 28.750 46.752 1.00 15.09 C +ATOM 2594 CD1 PHE B 101 -23.078 28.303 47.913 1.00 12.67 C +ATOM 2595 CD2 PHE B 101 -23.052 28.503 45.528 1.00 12.53 C +ATOM 2596 CE1 PHE B 101 -24.301 27.624 47.853 1.00 15.29 C +ATOM 2597 CE2 PHE B 101 -24.275 27.824 45.451 1.00 15.50 C +ATOM 2598 CZ PHE B 101 -24.902 27.384 46.614 1.00 17.35 C +ATOM 2599 N ALA B 102 -20.290 33.001 47.833 1.00 24.16 N +ATOM 2600 CA ALA B 102 -19.172 33.927 47.945 1.00 25.55 C +ATOM 2601 C ALA B 102 -18.231 33.994 46.754 1.00 24.35 C +ATOM 2602 O ALA B 102 -17.053 34.279 46.916 1.00 24.97 O +ATOM 2603 CB ALA B 102 -18.375 33.608 49.219 1.00 25.33 C +ATOM 2604 N GLU B 103 -18.740 33.727 45.559 1.00 25.99 N +ATOM 2605 CA GLU B 103 -17.904 33.815 44.371 1.00 24.18 C +ATOM 2606 C GLU B 103 -17.750 35.302 44.069 1.00 24.46 C +ATOM 2607 O GLU B 103 -18.746 36.005 43.912 1.00 24.48 O +ATOM 2608 CB GLU B 103 -18.575 33.137 43.181 1.00 21.99 C +ATOM 2609 CG GLU B 103 -17.688 33.080 41.958 1.00 21.35 C +ATOM 2610 CD GLU B 103 -16.617 32.017 42.077 1.00 20.31 C +ATOM 2611 OE1 GLU B 103 -16.948 30.825 41.937 1.00 20.27 O +ATOM 2612 OE2 GLU B 103 -15.446 32.365 42.319 1.00 24.72 O +ATOM 2613 N THR B 104 -16.513 35.786 44.002 1.00 24.71 N +ATOM 2614 CA THR B 104 -16.280 37.200 43.710 1.00 22.69 C +ATOM 2615 C THR B 104 -15.573 37.365 42.383 1.00 21.46 C +ATOM 2616 O THR B 104 -15.139 36.390 41.769 1.00 21.48 O +ATOM 2617 CB THR B 104 -15.400 37.877 44.774 1.00 22.24 C +ATOM 2618 OG1 THR B 104 -14.095 37.287 44.753 1.00 24.90 O +ATOM 2619 CG2 THR B 104 -16.009 37.720 46.153 1.00 20.40 C +ATOM 2620 N ASP B 105 -15.465 38.611 41.939 1.00 21.87 N +ATOM 2621 CA ASP B 105 -14.780 38.911 40.694 1.00 21.62 C +ATOM 2622 C ASP B 105 -13.335 38.469 40.848 1.00 20.38 C +ATOM 2623 O ASP B 105 -12.722 37.972 39.910 1.00 22.94 O +ATOM 2624 CB ASP B 105 -14.829 40.409 40.412 1.00 21.86 C +ATOM 2625 CG ASP B 105 -16.215 40.886 40.054 1.00 21.93 C +ATOM 2626 OD1 ASP B 105 -16.763 40.409 39.043 1.00 21.08 O +ATOM 2627 OD2 ASP B 105 -16.758 41.741 40.778 1.00 26.16 O +ATOM 2628 N GLU B 106 -12.802 38.648 42.049 1.00 20.85 N +ATOM 2629 CA GLU B 106 -11.426 38.275 42.342 1.00 22.76 C +ATOM 2630 C GLU B 106 -11.221 36.767 42.181 1.00 21.27 C +ATOM 2631 O GLU B 106 -10.262 36.331 41.546 1.00 20.35 O +ATOM 2632 CB GLU B 106 -11.060 38.714 43.765 1.00 23.88 C +ATOM 2633 CG GLU B 106 -9.618 38.417 44.162 1.00 28.75 C +ATOM 2634 N THR B 107 -12.120 35.971 42.750 1.00 19.38 N +ATOM 2635 CA THR B 107 -11.998 34.525 42.637 1.00 20.24 C +ATOM 2636 C THR B 107 -12.335 34.052 41.221 1.00 20.73 C +ATOM 2637 O THR B 107 -11.789 33.052 40.746 1.00 19.91 O +ATOM 2638 CB THR B 107 -12.879 33.799 43.686 1.00 21.40 C +ATOM 2639 OG1 THR B 107 -14.251 34.185 43.531 1.00 23.85 O +ATOM 2640 CG2 THR B 107 -12.413 34.167 45.100 1.00 17.69 C +ATOM 2641 N VAL B 108 -13.220 34.775 40.539 1.00 20.44 N +ATOM 2642 CA VAL B 108 -13.565 34.415 39.168 1.00 21.00 C +ATOM 2643 C VAL B 108 -12.305 34.616 38.334 1.00 21.41 C +ATOM 2644 O VAL B 108 -11.941 33.768 37.514 1.00 24.66 O +ATOM 2645 CB VAL B 108 -14.683 35.313 38.579 1.00 20.44 C +ATOM 2646 CG1 VAL B 108 -14.769 35.102 37.077 1.00 20.90 C +ATOM 2647 CG2 VAL B 108 -16.022 34.978 39.214 1.00 21.35 C +ATOM 2648 N ASN B 109 -11.642 35.747 38.549 1.00 19.13 N +ATOM 2649 CA ASN B 109 -10.422 36.050 37.820 1.00 19.68 C +ATOM 2650 C ASN B 109 -9.353 34.986 38.074 1.00 19.19 C +ATOM 2651 O ASN B 109 -8.699 34.526 37.140 1.00 18.33 O +ATOM 2652 CB ASN B 109 -9.891 37.424 38.224 1.00 20.81 C +ATOM 2653 CG ASN B 109 -8.579 37.760 37.544 1.00 21.03 C +ATOM 2654 OD1 ASN B 109 -7.588 38.053 38.206 1.00 24.68 O +ATOM 2655 ND2 ASN B 109 -8.567 37.719 36.216 1.00 20.81 N +ATOM 2656 N LYS B 110 -9.173 34.599 39.336 1.00 19.36 N +ATOM 2657 CA LYS B 110 -8.189 33.577 39.669 1.00 20.42 C +ATOM 2658 C LYS B 110 -8.519 32.284 38.930 1.00 20.55 C +ATOM 2659 O LYS B 110 -7.636 31.632 38.373 1.00 21.31 O +ATOM 2660 CB LYS B 110 -8.168 33.321 41.176 1.00 23.95 C +ATOM 2661 CG LYS B 110 -7.340 34.309 41.972 1.00 25.97 C +ATOM 2662 CD LYS B 110 -7.476 34.031 43.456 1.00 33.58 C +ATOM 2663 CE LYS B 110 -6.432 34.786 44.263 1.00 38.91 C +ATOM 2664 NZ LYS B 110 -6.429 36.245 43.948 1.00 45.08 N +ATOM 2665 N LYS B 111 -9.798 31.921 38.916 1.00 19.60 N +ATOM 2666 CA LYS B 111 -10.232 30.708 38.236 1.00 17.49 C +ATOM 2667 C LYS B 111 -10.051 30.804 36.722 1.00 18.07 C +ATOM 2668 O LYS B 111 -9.675 29.824 36.068 1.00 16.34 O +ATOM 2669 CB LYS B 111 -11.692 30.411 38.584 1.00 16.61 C +ATOM 2670 CG LYS B 111 -11.869 30.038 40.037 1.00 16.52 C +ATOM 2671 CD LYS B 111 -13.313 29.920 40.432 1.00 14.82 C +ATOM 2672 CE LYS B 111 -13.421 29.675 41.928 1.00 17.07 C +ATOM 2673 NZ LYS B 111 -14.831 29.420 42.336 1.00 16.53 N +ATOM 2674 N VAL B 112 -10.314 31.978 36.157 1.00 15.85 N +ATOM 2675 CA VAL B 112 -10.144 32.136 34.718 1.00 17.20 C +ATOM 2676 C VAL B 112 -8.672 31.912 34.356 1.00 18.30 C +ATOM 2677 O VAL B 112 -8.359 31.221 33.385 1.00 18.20 O +ATOM 2678 CB VAL B 112 -10.603 33.531 34.255 1.00 16.82 C +ATOM 2679 CG1 VAL B 112 -10.263 33.736 32.788 1.00 18.76 C +ATOM 2680 CG2 VAL B 112 -12.100 33.669 34.473 1.00 17.26 C +ATOM 2681 N LEU B 113 -7.772 32.489 35.146 1.00 17.39 N +ATOM 2682 CA LEU B 113 -6.349 32.314 34.905 1.00 20.93 C +ATOM 2683 C LEU B 113 -6.004 30.832 35.051 1.00 20.15 C +ATOM 2684 O LEU B 113 -5.278 30.267 34.228 1.00 20.41 O +ATOM 2685 CB LEU B 113 -5.535 33.146 35.904 1.00 22.73 C +ATOM 2686 CG LEU B 113 -5.702 34.667 35.769 1.00 25.12 C +ATOM 2687 CD1 LEU B 113 -5.020 35.378 36.930 1.00 23.25 C +ATOM 2688 CD2 LEU B 113 -5.122 35.127 34.437 1.00 24.54 C +ATOM 2689 N ALA B 114 -6.548 30.204 36.090 1.00 18.48 N +ATOM 2690 CA ALA B 114 -6.297 28.790 36.351 1.00 19.64 C +ATOM 2691 C ALA B 114 -6.802 27.924 35.205 1.00 20.45 C +ATOM 2692 O ALA B 114 -6.174 26.922 34.854 1.00 23.29 O +ATOM 2693 CB ALA B 114 -6.966 28.362 37.675 1.00 15.92 C +ATOM 2694 N ALA B 115 -7.935 28.311 34.622 1.00 21.10 N +ATOM 2695 CA ALA B 115 -8.517 27.562 33.511 1.00 21.11 C +ATOM 2696 C ALA B 115 -7.559 27.505 32.326 1.00 23.13 C +ATOM 2697 O ALA B 115 -7.265 26.428 31.796 1.00 23.75 O +ATOM 2698 CB ALA B 115 -9.836 28.194 33.078 1.00 18.76 C +ATOM 2699 N PHE B 116 -7.075 28.669 31.906 1.00 22.82 N +ATOM 2700 CA PHE B 116 -6.158 28.722 30.778 1.00 24.11 C +ATOM 2701 C PHE B 116 -4.840 28.044 31.093 1.00 24.09 C +ATOM 2702 O PHE B 116 -4.184 27.507 30.205 1.00 25.75 O +ATOM 2703 CB PHE B 116 -5.938 30.172 30.347 1.00 23.85 C +ATOM 2704 CG PHE B 116 -7.070 30.720 29.540 1.00 24.23 C +ATOM 2705 CD1 PHE B 116 -7.290 30.268 28.241 1.00 23.94 C +ATOM 2706 CD2 PHE B 116 -7.954 31.641 30.090 1.00 23.18 C +ATOM 2707 CE1 PHE B 116 -8.376 30.722 27.505 1.00 23.86 C +ATOM 2708 CE2 PHE B 116 -9.046 32.103 29.361 1.00 23.71 C +ATOM 2709 CZ PHE B 116 -9.258 31.644 28.068 1.00 22.67 C +ATOM 2710 N THR B 117 -4.465 28.052 32.364 1.00 23.30 N +ATOM 2711 CA THR B 117 -3.231 27.419 32.788 1.00 22.83 C +ATOM 2712 C THR B 117 -3.357 25.902 32.721 1.00 23.25 C +ATOM 2713 O THR B 117 -2.377 25.203 32.480 1.00 24.82 O +ATOM 2714 CB THR B 117 -2.875 27.822 34.230 1.00 22.14 C +ATOM 2715 OG1 THR B 117 -2.592 29.224 34.271 1.00 23.04 O +ATOM 2716 CG2 THR B 117 -1.661 27.055 34.722 1.00 20.86 C +ATOM 2717 N ARG B 118 -4.564 25.390 32.933 1.00 22.53 N +ATOM 2718 CA ARG B 118 -4.768 23.951 32.912 1.00 21.16 C +ATOM 2719 C ARG B 118 -5.446 23.389 31.670 1.00 22.25 C +ATOM 2720 O ARG B 118 -5.847 22.233 31.669 1.00 25.66 O +ATOM 2721 CB ARG B 118 -5.541 23.506 34.159 1.00 22.46 C +ATOM 2722 CG ARG B 118 -4.821 23.811 35.460 1.00 22.31 C +ATOM 2723 CD ARG B 118 -3.395 23.298 35.395 1.00 25.21 C +ATOM 2724 NE ARG B 118 -2.574 23.760 36.509 1.00 23.64 N +ATOM 2725 CZ ARG B 118 -1.251 23.839 36.456 1.00 23.00 C +ATOM 2726 NH1 ARG B 118 -0.619 23.489 35.342 1.00 21.06 N +ATOM 2727 NH2 ARG B 118 -0.563 24.261 37.506 1.00 20.25 N +ATOM 2728 N GLY B 119 -5.589 24.197 30.623 1.00 20.89 N +ATOM 2729 CA GLY B 119 -6.188 23.707 29.391 1.00 20.20 C +ATOM 2730 C GLY B 119 -7.693 23.509 29.348 1.00 22.10 C +ATOM 2731 O GLY B 119 -8.195 22.620 28.657 1.00 24.66 O +ATOM 2732 N LEU B 120 -8.424 24.330 30.088 1.00 21.81 N +ATOM 2733 CA LEU B 120 -9.873 24.241 30.101 1.00 19.38 C +ATOM 2734 C LEU B 120 -10.394 25.536 29.512 1.00 19.01 C +ATOM 2735 O LEU B 120 -9.809 26.599 29.734 1.00 18.54 O +ATOM 2736 CB LEU B 120 -10.388 24.077 31.536 1.00 20.59 C +ATOM 2737 CG LEU B 120 -10.019 22.780 32.266 1.00 21.43 C +ATOM 2738 CD1 LEU B 120 -10.166 22.969 33.763 1.00 21.32 C +ATOM 2739 CD2 LEU B 120 -10.902 21.638 31.779 1.00 19.05 C +ATOM 2740 N ILE B 121 -11.468 25.447 28.732 1.00 18.15 N +ATOM 2741 CA ILE B 121 -12.068 26.635 28.154 1.00 18.47 C +ATOM 2742 C ILE B 121 -13.034 27.180 29.193 1.00 19.13 C +ATOM 2743 O ILE B 121 -13.937 26.479 29.646 1.00 19.36 O +ATOM 2744 CB ILE B 121 -12.865 26.334 26.880 1.00 20.76 C +ATOM 2745 CG1 ILE B 121 -11.960 25.682 25.830 1.00 22.21 C +ATOM 2746 CG2 ILE B 121 -13.458 27.624 26.342 1.00 16.99 C +ATOM 2747 CD1 ILE B 121 -10.768 26.534 25.449 1.00 22.49 C +ATOM 2748 N PRO B 122 -12.849 28.442 29.591 1.00 19.23 N +ATOM 2749 CA PRO B 122 -13.729 29.041 30.586 1.00 19.29 C +ATOM 2750 C PRO B 122 -14.934 29.767 29.993 1.00 20.17 C +ATOM 2751 O PRO B 122 -14.813 30.514 29.018 1.00 18.18 O +ATOM 2752 CB PRO B 122 -12.793 30.000 31.312 1.00 19.93 C +ATOM 2753 CG PRO B 122 -11.987 30.546 30.170 1.00 20.04 C +ATOM 2754 CD PRO B 122 -11.672 29.300 29.350 1.00 20.68 C +ATOM 2755 N ILE B 123 -16.098 29.524 30.586 1.00 20.02 N +ATOM 2756 CA ILE B 123 -17.323 30.201 30.185 1.00 19.52 C +ATOM 2757 C ILE B 123 -17.547 31.156 31.355 1.00 18.50 C +ATOM 2758 O ILE B 123 -18.042 30.764 32.414 1.00 15.79 O +ATOM 2759 CB ILE B 123 -18.503 29.225 30.063 1.00 21.10 C +ATOM 2760 CG1 ILE B 123 -18.246 28.253 28.911 1.00 21.65 C +ATOM 2761 CG2 ILE B 123 -19.791 29.997 29.828 1.00 19.97 C +ATOM 2762 CD1 ILE B 123 -19.339 27.229 28.719 1.00 23.59 C +ATOM 2763 N ILE B 124 -17.142 32.405 31.163 1.00 17.07 N +ATOM 2764 CA ILE B 124 -17.240 33.414 32.207 1.00 14.45 C +ATOM 2765 C ILE B 124 -18.577 34.117 32.219 1.00 14.58 C +ATOM 2766 O ILE B 124 -18.976 34.760 31.240 1.00 14.93 O +ATOM 2767 CB ILE B 124 -16.120 34.448 32.048 1.00 13.43 C +ATOM 2768 CG1 ILE B 124 -14.774 33.723 32.007 1.00 13.84 C +ATOM 2769 CG2 ILE B 124 -16.156 35.437 33.194 1.00 13.20 C +ATOM 2770 CD1 ILE B 124 -13.708 34.489 31.274 1.00 16.73 C +ATOM 2771 N CYS B 125 -19.267 34.000 33.345 1.00 12.15 N +ATOM 2772 CA CYS B 125 -20.571 34.610 33.480 1.00 14.46 C +ATOM 2773 C CYS B 125 -20.545 35.994 34.086 1.00 16.45 C +ATOM 2774 O CYS B 125 -19.840 36.255 35.063 1.00 17.07 O +ATOM 2775 CB CYS B 125 -21.482 33.716 34.312 1.00 15.32 C +ATOM 2776 SG CYS B 125 -21.735 32.091 33.591 1.00 16.35 S +ATOM 2777 N CYS B 126 -21.318 36.882 33.477 1.00 15.91 N +ATOM 2778 CA CYS B 126 -21.451 38.242 33.953 1.00 16.11 C +ATOM 2779 C CYS B 126 -22.919 38.603 33.763 1.00 17.78 C +ATOM 2780 O CYS B 126 -23.623 37.978 32.967 1.00 19.26 O +ATOM 2781 CB CYS B 126 -20.550 39.190 33.159 1.00 16.95 C +ATOM 2782 SG CYS B 126 -20.937 39.345 31.403 1.00 19.33 S +ATOM 2783 N GLY B 127 -23.391 39.594 34.504 1.00 16.79 N +ATOM 2784 CA GLY B 127 -24.779 39.978 34.371 1.00 17.96 C +ATOM 2785 C GLY B 127 -25.192 40.958 35.442 1.00 20.15 C +ATOM 2786 O GLY B 127 -24.689 40.921 36.563 1.00 18.85 O +ATOM 2787 N GLU B 128 -26.116 41.842 35.086 1.00 22.34 N +ATOM 2788 CA GLU B 128 -26.598 42.836 36.020 1.00 23.20 C +ATOM 2789 C GLU B 128 -27.847 42.311 36.704 1.00 24.09 C +ATOM 2790 O GLU B 128 -28.492 41.384 36.211 1.00 26.26 O +ATOM 2791 CB GLU B 128 -26.897 44.153 35.284 1.00 24.04 C +ATOM 2792 CG GLU B 128 -28.290 44.287 34.657 1.00 23.24 C +ATOM 2793 CD GLU B 128 -28.497 43.440 33.416 1.00 25.08 C +ATOM 2794 OE1 GLU B 128 -27.525 42.815 32.927 1.00 21.82 O +ATOM 2795 OE2 GLU B 128 -29.646 43.413 32.925 1.00 21.59 O +ATOM 2796 N SER B 129 -28.177 42.883 37.855 1.00 25.66 N +ATOM 2797 CA SER B 129 -29.380 42.477 38.574 1.00 26.66 C +ATOM 2798 C SER B 129 -30.517 43.364 38.080 1.00 26.72 C +ATOM 2799 O SER B 129 -30.310 44.272 37.271 1.00 26.14 O +ATOM 2800 CB SER B 129 -29.211 42.690 40.073 1.00 23.81 C +ATOM 2801 OG SER B 129 -29.078 44.069 40.349 1.00 27.52 O +ATOM 2802 N LEU B 130 -31.719 43.104 38.571 1.00 27.79 N +ATOM 2803 CA LEU B 130 -32.863 43.902 38.177 1.00 27.38 C +ATOM 2804 C LEU B 130 -32.619 45.354 38.587 1.00 26.93 C +ATOM 2805 O LEU B 130 -32.749 46.269 37.776 1.00 25.32 O +ATOM 2806 CB LEU B 130 -34.128 43.368 38.849 1.00 28.52 C +ATOM 2807 CG LEU B 130 -35.441 44.062 38.477 1.00 32.44 C +ATOM 2808 CD1 LEU B 130 -35.652 44.013 36.964 1.00 32.34 C +ATOM 2809 CD2 LEU B 130 -36.590 43.380 39.203 1.00 31.69 C +ATOM 2810 N GLU B 131 -32.239 45.548 39.846 1.00 26.62 N +ATOM 2811 CA GLU B 131 -31.985 46.880 40.387 1.00 28.04 C +ATOM 2812 C GLU B 131 -30.940 47.649 39.588 1.00 28.59 C +ATOM 2813 O GLU B 131 -31.123 48.827 39.277 1.00 29.21 O +ATOM 2814 CB GLU B 131 -31.537 46.778 41.849 1.00 26.99 C +ATOM 2815 CG GLU B 131 -32.513 46.039 42.752 1.00 30.33 C +ATOM 2816 CD GLU B 131 -32.682 44.576 42.364 1.00 31.81 C +ATOM 2817 N GLU B 132 -29.839 46.982 39.263 1.00 29.06 N +ATOM 2818 CA GLU B 132 -28.773 47.615 38.501 1.00 28.79 C +ATOM 2819 C GLU B 132 -29.285 47.967 37.113 1.00 27.66 C +ATOM 2820 O GLU B 132 -28.964 49.023 36.569 1.00 27.95 O +ATOM 2821 CB GLU B 132 -27.574 46.671 38.412 1.00 30.76 C +ATOM 2822 CG GLU B 132 -27.081 46.236 39.783 1.00 31.10 C +ATOM 2823 CD GLU B 132 -25.975 45.211 39.723 1.00 28.80 C +ATOM 2824 OE1 GLU B 132 -26.111 44.226 38.968 1.00 28.68 O +ATOM 2825 OE2 GLU B 132 -24.976 45.384 40.448 1.00 30.06 O +ATOM 2826 N ARG B 133 -30.084 47.073 36.546 1.00 26.49 N +ATOM 2827 CA ARG B 133 -30.663 47.286 35.229 1.00 28.45 C +ATOM 2828 C ARG B 133 -31.570 48.518 35.274 1.00 30.13 C +ATOM 2829 O ARG B 133 -31.477 49.403 34.422 1.00 29.19 O +ATOM 2830 CB ARG B 133 -31.472 46.050 34.819 1.00 30.00 C +ATOM 2831 CG ARG B 133 -32.531 46.286 33.748 1.00 31.49 C +ATOM 2832 CD ARG B 133 -31.934 46.540 32.384 1.00 33.88 C +ATOM 2833 NE ARG B 133 -31.104 45.424 31.941 1.00 38.05 N +ATOM 2834 CZ ARG B 133 -30.725 45.227 30.681 1.00 40.37 C +ATOM 2835 NH1 ARG B 133 -31.104 46.072 29.730 1.00 40.87 N +ATOM 2836 NH2 ARG B 133 -29.967 44.184 30.371 1.00 39.73 N +ATOM 2837 N GLU B 134 -32.437 48.574 36.280 1.00 29.57 N +ATOM 2838 CA GLU B 134 -33.360 49.692 36.419 1.00 32.50 C +ATOM 2839 C GLU B 134 -32.659 51.005 36.749 1.00 31.44 C +ATOM 2840 O GLU B 134 -33.212 52.077 36.516 1.00 32.57 O +ATOM 2841 CB GLU B 134 -34.421 49.367 37.471 1.00 34.34 C +ATOM 2842 CG GLU B 134 -35.237 48.136 37.110 1.00 38.06 C +ATOM 2843 CD GLU B 134 -36.312 47.824 38.129 1.00 43.56 C +ATOM 2844 OE1 GLU B 134 -36.024 47.916 39.345 1.00 44.16 O +ATOM 2845 OE2 GLU B 134 -37.441 47.473 37.713 1.00 44.34 O +ATOM 2846 N ALA B 135 -31.441 50.922 37.277 1.00 29.70 N +ATOM 2847 CA ALA B 135 -30.671 52.121 37.601 1.00 26.53 C +ATOM 2848 C ALA B 135 -29.809 52.497 36.401 1.00 27.51 C +ATOM 2849 O ALA B 135 -29.010 53.432 36.467 1.00 29.32 O +ATOM 2850 CB ALA B 135 -29.791 51.868 38.808 1.00 27.04 C +ATOM 2851 N GLY B 136 -29.971 51.762 35.304 1.00 27.47 N +ATOM 2852 CA GLY B 136 -29.194 52.034 34.106 1.00 27.71 C +ATOM 2853 C GLY B 136 -27.702 51.825 34.301 1.00 28.61 C +ATOM 2854 O GLY B 136 -26.890 52.537 33.719 1.00 30.23 O +ATOM 2855 N GLN B 137 -27.338 50.838 35.115 1.00 29.49 N +ATOM 2856 CA GLN B 137 -25.934 50.545 35.392 1.00 29.92 C +ATOM 2857 C GLN B 137 -25.466 49.273 34.700 1.00 28.12 C +ATOM 2858 O GLN B 137 -24.339 48.821 34.914 1.00 29.80 O +ATOM 2859 CB GLN B 137 -25.720 50.386 36.895 1.00 32.95 C +ATOM 2860 CG GLN B 137 -26.011 51.619 37.719 1.00 38.73 C +ATOM 2861 CD GLN B 137 -26.071 51.299 39.201 1.00 44.64 C +ATOM 2862 OE1 GLN B 137 -26.106 52.196 40.044 1.00 48.01 O +ATOM 2863 NE2 GLN B 137 -26.092 50.008 39.526 1.00 44.61 N +ATOM 2864 N THR B 138 -26.334 48.701 33.874 1.00 24.67 N +ATOM 2865 CA THR B 138 -26.027 47.473 33.153 1.00 22.42 C +ATOM 2866 C THR B 138 -24.634 47.449 32.530 1.00 21.43 C +ATOM 2867 O THR B 138 -23.835 46.571 32.837 1.00 20.70 O +ATOM 2868 CB THR B 138 -27.060 47.212 32.037 1.00 21.54 C +ATOM 2869 OG1 THR B 138 -28.367 47.111 32.612 1.00 24.81 O +ATOM 2870 CG2 THR B 138 -26.742 45.916 31.303 1.00 21.35 C +ATOM 2871 N ASN B 139 -24.348 48.410 31.656 1.00 20.68 N +ATOM 2872 CA ASN B 139 -23.058 48.463 30.980 1.00 20.51 C +ATOM 2873 C ASN B 139 -21.870 48.605 31.903 1.00 20.55 C +ATOM 2874 O ASN B 139 -20.824 48.007 31.665 1.00 21.89 O +ATOM 2875 CB ASN B 139 -23.038 49.592 29.946 1.00 19.06 C +ATOM 2876 CG ASN B 139 -23.735 49.208 28.656 1.00 19.78 C +ATOM 2877 OD1 ASN B 139 -23.693 49.945 27.670 1.00 21.42 O +ATOM 2878 ND2 ASN B 139 -24.382 48.045 28.657 1.00 14.16 N +ATOM 2879 N ALA B 140 -22.026 49.398 32.955 1.00 21.95 N +ATOM 2880 CA ALA B 140 -20.944 49.610 33.902 1.00 20.46 C +ATOM 2881 C ALA B 140 -20.687 48.332 34.690 1.00 21.54 C +ATOM 2882 O ALA B 140 -19.540 47.934 34.886 1.00 24.49 O +ATOM 2883 CB ALA B 140 -21.293 50.756 34.846 1.00 17.49 C +ATOM 2884 N VAL B 141 -21.762 47.693 35.137 1.00 20.98 N +ATOM 2885 CA VAL B 141 -21.652 46.460 35.907 1.00 21.62 C +ATOM 2886 C VAL B 141 -20.983 45.374 35.078 1.00 22.15 C +ATOM 2887 O VAL B 141 -20.019 44.737 35.506 1.00 20.42 O +ATOM 2888 CB VAL B 141 -23.048 45.960 36.350 1.00 21.82 C +ATOM 2889 CG1 VAL B 141 -22.950 44.556 36.933 1.00 24.06 C +ATOM 2890 CG2 VAL B 141 -23.635 46.917 37.378 1.00 20.90 C +ATOM 2891 N VAL B 142 -21.503 45.175 33.878 1.00 22.46 N +ATOM 2892 CA VAL B 142 -20.976 44.163 32.990 1.00 21.68 C +ATOM 2893 C VAL B 142 -19.543 44.458 32.583 1.00 22.32 C +ATOM 2894 O VAL B 142 -18.731 43.540 32.437 1.00 21.02 O +ATOM 2895 CB VAL B 142 -21.876 44.037 31.754 1.00 23.65 C +ATOM 2896 CG1 VAL B 142 -21.134 43.363 30.623 1.00 26.70 C +ATOM 2897 CG2 VAL B 142 -23.122 43.233 32.123 1.00 23.53 C +ATOM 2898 N ALA B 143 -19.226 45.739 32.412 1.00 21.72 N +ATOM 2899 CA ALA B 143 -17.883 46.123 32.016 1.00 21.18 C +ATOM 2900 C ALA B 143 -16.920 45.766 33.137 1.00 22.61 C +ATOM 2901 O ALA B 143 -15.877 45.154 32.906 1.00 24.54 O +ATOM 2902 CB ALA B 143 -17.824 47.608 31.723 1.00 19.29 C +ATOM 2903 N SER B 144 -17.287 46.147 34.353 1.00 21.32 N +ATOM 2904 CA SER B 144 -16.478 45.880 35.533 1.00 22.47 C +ATOM 2905 C SER B 144 -16.221 44.388 35.758 1.00 22.91 C +ATOM 2906 O SER B 144 -15.108 43.987 36.099 1.00 21.09 O +ATOM 2907 CB SER B 144 -17.164 46.470 36.765 1.00 23.47 C +ATOM 2908 OG SER B 144 -16.566 45.994 37.953 1.00 30.47 O +ATOM 2909 N GLN B 145 -17.250 43.565 35.581 1.00 23.12 N +ATOM 2910 CA GLN B 145 -17.093 42.127 35.783 1.00 23.40 C +ATOM 2911 C GLN B 145 -16.183 41.510 34.726 1.00 22.81 C +ATOM 2912 O GLN B 145 -15.334 40.676 35.034 1.00 21.08 O +ATOM 2913 CB GLN B 145 -18.453 41.431 35.748 1.00 21.39 C +ATOM 2914 CG GLN B 145 -19.381 41.811 36.883 1.00 21.65 C +ATOM 2915 CD GLN B 145 -20.704 41.069 36.815 1.00 23.16 C +ATOM 2916 OE1 GLN B 145 -21.347 41.010 35.763 1.00 22.61 O +ATOM 2917 NE2 GLN B 145 -21.120 40.503 37.939 1.00 24.18 N +ATOM 2918 N VAL B 146 -16.374 41.922 33.478 1.00 22.94 N +ATOM 2919 CA VAL B 146 -15.575 41.411 32.379 1.00 22.70 C +ATOM 2920 C VAL B 146 -14.126 41.839 32.537 1.00 24.59 C +ATOM 2921 O VAL B 146 -13.211 41.051 32.296 1.00 24.04 O +ATOM 2922 CB VAL B 146 -16.112 41.916 31.020 1.00 22.55 C +ATOM 2923 CG1 VAL B 146 -15.116 41.608 29.916 1.00 21.64 C +ATOM 2924 CG2 VAL B 146 -17.450 41.252 30.715 1.00 20.30 C +ATOM 2925 N GLU B 147 -13.920 43.088 32.944 1.00 25.70 N +ATOM 2926 CA GLU B 147 -12.575 43.614 33.123 1.00 28.96 C +ATOM 2927 C GLU B 147 -11.820 42.850 34.199 1.00 27.41 C +ATOM 2928 O GLU B 147 -10.677 42.438 33.996 1.00 27.02 O +ATOM 2929 CB GLU B 147 -12.616 45.093 33.508 1.00 33.39 C +ATOM 2930 CG GLU B 147 -13.079 46.028 32.407 1.00 43.13 C +ATOM 2931 CD GLU B 147 -13.164 47.470 32.883 1.00 47.28 C +ATOM 2932 OE1 GLU B 147 -12.153 47.971 33.425 1.00 51.62 O +ATOM 2933 OE2 GLU B 147 -14.234 48.098 32.719 1.00 48.29 O +ATOM 2934 N LYS B 148 -12.461 42.667 35.346 1.00 23.17 N +ATOM 2935 CA LYS B 148 -11.829 41.967 36.447 1.00 23.83 C +ATOM 2936 C LYS B 148 -11.623 40.489 36.163 1.00 24.72 C +ATOM 2937 O LYS B 148 -10.623 39.902 36.582 1.00 24.88 O +ATOM 2938 CB LYS B 148 -12.650 42.157 37.720 1.00 26.17 C +ATOM 2939 CG LYS B 148 -12.640 43.594 38.214 1.00 29.87 C +ATOM 2940 CD LYS B 148 -13.449 43.773 39.483 1.00 33.85 C +ATOM 2941 CE LYS B 148 -13.483 45.237 39.898 1.00 35.10 C +ATOM 2942 NZ LYS B 148 -14.251 45.442 41.162 1.00 39.55 N +ATOM 2943 N ALA B 149 -12.560 39.887 35.441 1.00 21.50 N +ATOM 2944 CA ALA B 149 -12.461 38.475 35.118 1.00 20.71 C +ATOM 2945 C ALA B 149 -11.306 38.167 34.160 1.00 20.34 C +ATOM 2946 O ALA B 149 -10.574 37.200 34.358 1.00 17.97 O +ATOM 2947 CB ALA B 149 -13.781 37.982 34.522 1.00 18.19 C +ATOM 2948 N LEU B 150 -11.139 38.990 33.130 1.00 19.60 N +ATOM 2949 CA LEU B 150 -10.084 38.756 32.148 1.00 21.32 C +ATOM 2950 C LEU B 150 -8.723 39.340 32.523 1.00 23.18 C +ATOM 2951 O LEU B 150 -7.741 39.142 31.804 1.00 22.79 O +ATOM 2952 CB LEU B 150 -10.515 39.309 30.794 1.00 18.09 C +ATOM 2953 CG LEU B 150 -11.865 38.798 30.304 1.00 18.61 C +ATOM 2954 CD1 LEU B 150 -12.192 39.455 28.970 1.00 18.19 C +ATOM 2955 CD2 LEU B 150 -11.829 37.286 30.179 1.00 16.84 C +ATOM 2956 N ALA B 151 -8.663 40.051 33.647 1.00 24.07 N +ATOM 2957 CA ALA B 151 -7.413 40.660 34.092 1.00 25.64 C +ATOM 2958 C ALA B 151 -6.275 39.648 34.213 1.00 26.22 C +ATOM 2959 O ALA B 151 -6.385 38.651 34.932 1.00 27.75 O +ATOM 2960 CB ALA B 151 -7.618 41.364 35.423 1.00 23.94 C +ATOM 2961 N GLY B 152 -5.182 39.911 33.503 1.00 24.67 N +ATOM 2962 CA GLY B 152 -4.037 39.024 33.564 1.00 25.28 C +ATOM 2963 C GLY B 152 -3.894 38.082 32.387 1.00 25.95 C +ATOM 2964 O GLY B 152 -2.917 37.344 32.304 1.00 27.00 O +ATOM 2965 N LEU B 153 -4.860 38.091 31.475 1.00 27.74 N +ATOM 2966 CA LEU B 153 -4.789 37.215 30.311 1.00 28.03 C +ATOM 2967 C LEU B 153 -4.083 37.890 29.146 1.00 29.36 C +ATOM 2968 O LEU B 153 -3.983 39.117 29.082 1.00 28.39 O +ATOM 2969 CB LEU B 153 -6.189 36.800 29.856 1.00 27.07 C +ATOM 2970 CG LEU B 153 -7.039 35.911 30.769 1.00 29.53 C +ATOM 2971 CD1 LEU B 153 -8.383 35.684 30.109 1.00 25.94 C +ATOM 2972 CD2 LEU B 153 -6.333 34.582 31.021 1.00 27.31 C +ATOM 2973 N THR B 154 -3.585 37.076 28.225 1.00 30.14 N +ATOM 2974 CA THR B 154 -2.923 37.599 27.043 1.00 30.33 C +ATOM 2975 C THR B 154 -4.016 37.660 25.989 1.00 30.67 C +ATOM 2976 O THR B 154 -5.036 36.979 26.104 1.00 29.81 O +ATOM 2977 CB THR B 154 -1.809 36.656 26.543 1.00 30.22 C +ATOM 2978 OG1 THR B 154 -2.392 35.442 26.050 1.00 32.70 O +ATOM 2979 CG2 THR B 154 -0.846 36.325 27.671 1.00 28.89 C +ATOM 2980 N PRO B 155 -3.835 38.495 24.961 1.00 31.59 N +ATOM 2981 CA PRO B 155 -4.860 38.581 23.918 1.00 31.56 C +ATOM 2982 C PRO B 155 -5.130 37.223 23.267 1.00 31.55 C +ATOM 2983 O PRO B 155 -6.263 36.912 22.902 1.00 33.70 O +ATOM 2984 CB PRO B 155 -4.267 39.595 22.949 1.00 30.93 C +ATOM 2985 CG PRO B 155 -3.567 40.549 23.892 1.00 32.32 C +ATOM 2986 CD PRO B 155 -2.865 39.599 24.843 1.00 31.83 C +ATOM 2987 N GLU B 156 -4.086 36.415 23.131 1.00 32.24 N +ATOM 2988 CA GLU B 156 -4.221 35.098 22.523 1.00 31.96 C +ATOM 2989 C GLU B 156 -5.173 34.213 23.329 1.00 31.23 C +ATOM 2990 O GLU B 156 -5.932 33.427 22.761 1.00 30.47 O +ATOM 2991 CB GLU B 156 -2.848 34.426 22.413 1.00 32.02 C +ATOM 2992 N GLN B 157 -5.133 34.347 24.652 1.00 30.70 N +ATOM 2993 CA GLN B 157 -5.997 33.555 25.526 1.00 28.18 C +ATOM 2994 C GLN B 157 -7.425 34.086 25.501 1.00 28.09 C +ATOM 2995 O GLN B 157 -8.387 33.312 25.478 1.00 27.71 O +ATOM 2996 CB GLN B 157 -5.470 33.582 26.959 1.00 26.34 C +ATOM 2997 CG GLN B 157 -4.060 33.052 27.106 1.00 27.06 C +ATOM 2998 CD GLN B 157 -3.549 33.159 28.529 1.00 27.92 C +ATOM 2999 OE1 GLN B 157 -3.443 34.254 29.083 1.00 30.13 O +ATOM 3000 NE2 GLN B 157 -3.231 32.021 29.130 1.00 26.15 N +ATOM 3001 N VAL B 158 -7.562 35.407 25.508 1.00 26.38 N +ATOM 3002 CA VAL B 158 -8.880 36.015 25.479 1.00 28.82 C +ATOM 3003 C VAL B 158 -9.662 35.507 24.275 1.00 29.48 C +ATOM 3004 O VAL B 158 -10.876 35.325 24.351 1.00 30.50 O +ATOM 3005 CB VAL B 158 -8.788 37.552 25.420 1.00 28.69 C +ATOM 3006 CG1 VAL B 158 -10.157 38.152 25.101 1.00 27.45 C +ATOM 3007 CG2 VAL B 158 -8.279 38.080 26.760 1.00 26.90 C +ATOM 3008 N LYS B 159 -8.962 35.263 23.172 1.00 28.94 N +ATOM 3009 CA LYS B 159 -9.612 34.774 21.961 1.00 29.58 C +ATOM 3010 C LYS B 159 -10.353 33.463 22.206 1.00 27.94 C +ATOM 3011 O LYS B 159 -11.398 33.220 21.608 1.00 28.63 O +ATOM 3012 CB LYS B 159 -8.585 34.555 20.842 1.00 31.80 C +ATOM 3013 CG LYS B 159 -7.842 35.799 20.388 1.00 35.51 C +ATOM 3014 CD LYS B 159 -6.992 35.500 19.156 1.00 37.50 C +ATOM 3015 CE LYS B 159 -6.188 36.718 18.714 1.00 40.54 C +ATOM 3016 NZ LYS B 159 -5.337 36.441 17.518 1.00 41.99 N +ATOM 3017 N GLN B 160 -9.805 32.626 23.085 1.00 26.87 N +ATOM 3018 CA GLN B 160 -10.391 31.324 23.393 1.00 27.03 C +ATOM 3019 C GLN B 160 -11.387 31.362 24.552 1.00 27.17 C +ATOM 3020 O GLN B 160 -12.135 30.413 24.772 1.00 27.83 O +ATOM 3021 CB GLN B 160 -9.280 30.315 23.705 1.00 29.14 C +ATOM 3022 CG GLN B 160 -8.295 30.086 22.560 1.00 29.64 C +ATOM 3023 N ALA B 161 -11.393 32.459 25.298 1.00 25.22 N +ATOM 3024 CA ALA B 161 -12.309 32.593 26.413 1.00 22.32 C +ATOM 3025 C ALA B 161 -13.730 32.745 25.896 1.00 22.06 C +ATOM 3026 O ALA B 161 -13.959 33.211 24.775 1.00 19.61 O +ATOM 3027 CB ALA B 161 -11.938 33.805 27.255 1.00 22.18 C +ATOM 3028 N VAL B 162 -14.690 32.333 26.711 1.00 20.00 N +ATOM 3029 CA VAL B 162 -16.080 32.483 26.331 1.00 19.46 C +ATOM 3030 C VAL B 162 -16.744 33.283 27.432 1.00 17.92 C +ATOM 3031 O VAL B 162 -16.675 32.927 28.603 1.00 17.99 O +ATOM 3032 CB VAL B 162 -16.811 31.132 26.189 1.00 19.30 C +ATOM 3033 CG1 VAL B 162 -18.274 31.379 25.826 1.00 17.32 C +ATOM 3034 CG2 VAL B 162 -16.135 30.279 25.115 1.00 19.32 C +ATOM 3035 N ILE B 163 -17.362 34.386 27.052 1.00 19.65 N +ATOM 3036 CA ILE B 163 -18.048 35.217 28.018 1.00 21.56 C +ATOM 3037 C ILE B 163 -19.542 35.009 27.816 1.00 21.24 C +ATOM 3038 O ILE B 163 -20.033 35.024 26.687 1.00 20.28 O +ATOM 3039 CB ILE B 163 -17.642 36.713 27.848 1.00 22.91 C +ATOM 3040 CG1 ILE B 163 -18.763 37.631 28.321 1.00 21.14 C +ATOM 3041 CG2 ILE B 163 -17.284 37.001 26.410 1.00 31.17 C +ATOM 3042 CD1 ILE B 163 -19.043 37.515 29.780 1.00 26.23 C +ATOM 3043 N ALA B 164 -20.253 34.777 28.918 1.00 20.38 N +ATOM 3044 CA ALA B 164 -21.692 34.563 28.871 1.00 18.01 C +ATOM 3045 C ALA B 164 -22.419 35.691 29.586 1.00 18.44 C +ATOM 3046 O ALA B 164 -22.356 35.806 30.819 1.00 15.69 O +ATOM 3047 CB ALA B 164 -22.049 33.227 29.515 1.00 16.72 C +ATOM 3048 N TYR B 165 -23.092 36.535 28.810 1.00 18.17 N +ATOM 3049 CA TYR B 165 -23.853 37.631 29.392 1.00 17.14 C +ATOM 3050 C TYR B 165 -25.198 37.081 29.823 1.00 15.95 C +ATOM 3051 O TYR B 165 -25.974 36.601 29.000 1.00 14.09 O +ATOM 3052 CB TYR B 165 -24.084 38.764 28.392 1.00 17.97 C +ATOM 3053 CG TYR B 165 -25.114 39.753 28.906 1.00 22.06 C +ATOM 3054 CD1 TYR B 165 -24.986 40.309 30.176 1.00 19.45 C +ATOM 3055 CD2 TYR B 165 -26.253 40.068 28.158 1.00 22.91 C +ATOM 3056 CE1 TYR B 165 -25.960 41.141 30.696 1.00 20.80 C +ATOM 3057 CE2 TYR B 165 -27.240 40.909 28.673 1.00 21.92 C +ATOM 3058 CZ TYR B 165 -27.085 41.437 29.945 1.00 22.84 C +ATOM 3059 OH TYR B 165 -28.060 42.238 30.488 1.00 22.39 O +ATOM 3060 N GLU B 166 -25.473 37.150 31.116 1.00 15.94 N +ATOM 3061 CA GLU B 166 -26.730 36.649 31.625 1.00 16.86 C +ATOM 3062 C GLU B 166 -27.376 37.609 32.599 1.00 18.69 C +ATOM 3063 O GLU B 166 -27.036 37.620 33.786 1.00 20.37 O +ATOM 3064 CB GLU B 166 -26.528 35.308 32.322 1.00 18.33 C +ATOM 3065 CG GLU B 166 -25.905 34.238 31.458 1.00 22.39 C +ATOM 3066 CD GLU B 166 -26.091 32.859 32.054 1.00 24.45 C +ATOM 3067 OE1 GLU B 166 -25.672 32.651 33.215 1.00 23.38 O +ATOM 3068 OE2 GLU B 166 -26.663 31.990 31.365 1.00 23.15 O +ATOM 3069 N PRO B 167 -28.304 38.447 32.112 1.00 19.63 N +ATOM 3070 CA PRO B 167 -28.934 39.366 33.064 1.00 19.94 C +ATOM 3071 C PRO B 167 -29.534 38.479 34.149 1.00 19.58 C +ATOM 3072 O PRO B 167 -30.278 37.544 33.857 1.00 20.72 O +ATOM 3073 CB PRO B 167 -29.979 40.096 32.212 1.00 17.90 C +ATOM 3074 CG PRO B 167 -30.248 39.147 31.081 1.00 21.56 C +ATOM 3075 CD PRO B 167 -28.896 38.572 30.770 1.00 18.21 C +ATOM 3076 N ILE B 168 -29.178 38.749 35.396 1.00 19.37 N +ATOM 3077 CA ILE B 168 -29.655 37.934 36.500 1.00 20.20 C +ATOM 3078 C ILE B 168 -31.170 37.785 36.524 1.00 22.03 C +ATOM 3079 O ILE B 168 -31.686 36.713 36.824 1.00 25.29 O +ATOM 3080 CB ILE B 168 -29.155 38.496 37.841 1.00 18.87 C +ATOM 3081 CG1 ILE B 168 -27.633 38.659 37.785 1.00 20.27 C +ATOM 3082 CG2 ILE B 168 -29.524 37.559 38.969 1.00 17.51 C +ATOM 3083 CD1 ILE B 168 -27.035 39.280 39.027 1.00 22.82 C +ATOM 3084 N TRP B 169 -31.884 38.854 36.191 1.00 21.64 N +ATOM 3085 CA TRP B 169 -33.340 38.814 36.189 1.00 21.03 C +ATOM 3086 C TRP B 169 -33.915 37.873 35.126 1.00 19.95 C +ATOM 3087 O TRP B 169 -35.102 37.564 35.143 1.00 18.27 O +ATOM 3088 CB TRP B 169 -33.900 40.225 35.980 1.00 19.44 C +ATOM 3089 CG TRP B 169 -33.281 40.955 34.829 1.00 17.99 C +ATOM 3090 CD1 TRP B 169 -32.211 41.801 34.877 1.00 18.93 C +ATOM 3091 CD2 TRP B 169 -33.700 40.916 33.459 1.00 16.17 C +ATOM 3092 NE1 TRP B 169 -31.941 42.297 33.625 1.00 17.17 N +ATOM 3093 CE2 TRP B 169 -32.838 41.771 32.735 1.00 16.03 C +ATOM 3094 CE3 TRP B 169 -34.719 40.243 32.772 1.00 16.60 C +ATOM 3095 CZ2 TRP B 169 -32.965 41.974 31.356 1.00 14.55 C +ATOM 3096 CZ3 TRP B 169 -34.844 40.440 31.398 1.00 12.64 C +ATOM 3097 CH2 TRP B 169 -33.971 41.301 30.707 1.00 15.37 C +ATOM 3098 N ALA B 170 -33.066 37.416 34.211 1.00 20.84 N +ATOM 3099 CA ALA B 170 -33.495 36.534 33.127 1.00 18.78 C +ATOM 3100 C ALA B 170 -33.222 35.058 33.377 1.00 19.72 C +ATOM 3101 O ALA B 170 -33.631 34.202 32.591 1.00 23.05 O +ATOM 3102 CB ALA B 170 -32.831 36.959 31.839 1.00 15.96 C +ATOM 3103 N ILE B 171 -32.542 34.751 34.472 1.00 19.61 N +ATOM 3104 CA ILE B 171 -32.214 33.366 34.771 1.00 19.85 C +ATOM 3105 C ILE B 171 -33.363 32.579 35.390 1.00 20.87 C +ATOM 3106 O ILE B 171 -33.834 32.881 36.494 1.00 22.46 O +ATOM 3107 CB ILE B 171 -30.971 33.285 35.684 1.00 19.27 C +ATOM 3108 CG1 ILE B 171 -29.761 33.863 34.934 1.00 20.03 C +ATOM 3109 CG2 ILE B 171 -30.729 31.836 36.112 1.00 14.09 C +ATOM 3110 CD1 ILE B 171 -28.516 34.040 35.773 1.00 18.91 C +ATOM 3111 N GLY B 172 -33.806 31.565 34.654 1.00 20.39 N +ATOM 3112 CA GLY B 172 -34.889 30.712 35.106 1.00 20.27 C +ATOM 3113 C GLY B 172 -36.172 31.445 35.443 1.00 21.40 C +ATOM 3114 O GLY B 172 -37.044 30.882 36.098 1.00 23.79 O +ATOM 3115 N THR B 173 -36.304 32.690 34.994 1.00 21.30 N +ATOM 3116 CA THR B 173 -37.506 33.467 35.286 1.00 21.24 C +ATOM 3117 C THR B 173 -38.555 33.407 34.175 1.00 21.81 C +ATOM 3118 O THR B 173 -39.711 33.759 34.392 1.00 20.80 O +ATOM 3119 CB THR B 173 -37.170 34.951 35.519 1.00 20.03 C +ATOM 3120 OG1 THR B 173 -36.560 35.487 34.339 1.00 19.26 O +ATOM 3121 CG2 THR B 173 -36.233 35.116 36.702 1.00 16.67 C +ATOM 3122 N GLY B 174 -38.154 32.966 32.990 1.00 22.47 N +ATOM 3123 CA GLY B 174 -39.089 32.913 31.882 1.00 26.90 C +ATOM 3124 C GLY B 174 -39.083 34.240 31.134 1.00 29.38 C +ATOM 3125 O GLY B 174 -39.705 34.383 30.080 1.00 29.38 O +ATOM 3126 N LYS B 175 -38.383 35.223 31.692 1.00 30.36 N +ATOM 3127 CA LYS B 175 -38.277 36.535 31.065 1.00 31.77 C +ATOM 3128 C LYS B 175 -36.872 36.690 30.514 1.00 31.34 C +ATOM 3129 O LYS B 175 -35.918 36.852 31.270 1.00 33.67 O +ATOM 3130 CB LYS B 175 -38.520 37.662 32.070 1.00 30.84 C +ATOM 3131 CG LYS B 175 -39.919 37.761 32.616 1.00 35.43 C +ATOM 3132 CD LYS B 175 -40.034 38.986 33.513 1.00 39.42 C +ATOM 3133 CE LYS B 175 -41.356 39.019 34.255 1.00 41.16 C +ATOM 3134 NZ LYS B 175 -41.471 40.241 35.095 1.00 43.86 N +ATOM 3135 N SER B 176 -36.740 36.641 29.199 1.00 30.11 N +ATOM 3136 CA SER B 176 -35.432 36.794 28.595 1.00 30.23 C +ATOM 3137 C SER B 176 -35.290 38.209 28.062 1.00 29.09 C +ATOM 3138 O SER B 176 -36.277 38.914 27.874 1.00 29.65 O +ATOM 3139 CB SER B 176 -35.260 35.793 27.460 1.00 31.52 C +ATOM 3140 OG SER B 176 -36.268 35.976 26.485 1.00 36.32 O +ATOM 3141 N SER B 177 -34.053 38.629 27.844 1.00 27.47 N +ATOM 3142 CA SER B 177 -33.787 39.951 27.301 1.00 25.77 C +ATOM 3143 C SER B 177 -34.134 39.880 25.817 1.00 26.20 C +ATOM 3144 O SER B 177 -34.151 38.794 25.234 1.00 27.78 O +ATOM 3145 CB SER B 177 -32.304 40.289 27.470 1.00 24.69 C +ATOM 3146 OG SER B 177 -31.953 41.457 26.759 1.00 24.97 O +ATOM 3147 N THR B 178 -34.434 41.014 25.198 1.00 24.75 N +ATOM 3148 CA THR B 178 -34.729 40.977 23.774 1.00 23.39 C +ATOM 3149 C THR B 178 -33.386 40.808 23.067 1.00 24.84 C +ATOM 3150 O THR B 178 -32.331 41.154 23.616 1.00 23.75 O +ATOM 3151 CB THR B 178 -35.385 42.277 23.271 1.00 23.01 C +ATOM 3152 OG1 THR B 178 -34.396 43.309 23.186 1.00 21.08 O +ATOM 3153 CG2 THR B 178 -36.513 42.710 24.210 1.00 20.10 C +ATOM 3154 N PRO B 179 -33.404 40.246 21.850 1.00 25.21 N +ATOM 3155 CA PRO B 179 -32.165 40.048 21.099 1.00 26.44 C +ATOM 3156 C PRO B 179 -31.410 41.360 20.904 1.00 26.82 C +ATOM 3157 O PRO B 179 -30.185 41.401 21.018 1.00 27.94 O +ATOM 3158 CB PRO B 179 -32.661 39.456 19.786 1.00 26.46 C +ATOM 3159 CG PRO B 179 -33.822 38.634 20.238 1.00 26.03 C +ATOM 3160 CD PRO B 179 -34.532 39.574 21.183 1.00 24.66 C +ATOM 3161 N GLU B 180 -32.147 42.428 20.614 1.00 27.10 N +ATOM 3162 CA GLU B 180 -31.546 43.741 20.406 1.00 27.28 C +ATOM 3163 C GLU B 180 -30.801 44.217 21.648 1.00 26.73 C +ATOM 3164 O GLU B 180 -29.643 44.628 21.563 1.00 25.85 O +ATOM 3165 CB GLU B 180 -32.616 44.774 20.040 1.00 30.91 C +ATOM 3166 CG GLU B 180 -33.096 44.758 18.587 1.00 34.13 C +ATOM 3167 CD GLU B 180 -33.852 43.498 18.209 1.00 35.35 C +ATOM 3168 OE1 GLU B 180 -34.597 42.954 19.060 1.00 38.45 O +ATOM 3169 OE2 GLU B 180 -33.712 43.062 17.049 1.00 38.08 O +ATOM 3170 N ASP B 181 -31.468 44.171 22.799 1.00 26.96 N +ATOM 3171 CA ASP B 181 -30.848 44.602 24.045 1.00 28.80 C +ATOM 3172 C ASP B 181 -29.649 43.728 24.377 1.00 25.79 C +ATOM 3173 O ASP B 181 -28.593 44.233 24.739 1.00 26.71 O +ATOM 3174 CB ASP B 181 -31.848 44.555 25.210 1.00 34.03 C +ATOM 3175 CG ASP B 181 -32.987 45.548 25.047 1.00 41.22 C +ATOM 3176 OD1 ASP B 181 -32.729 46.696 24.626 1.00 46.75 O +ATOM 3177 OD2 ASP B 181 -34.145 45.185 25.352 1.00 47.70 O +ATOM 3178 N ALA B 182 -29.818 42.415 24.256 1.00 23.94 N +ATOM 3179 CA ALA B 182 -28.738 41.482 24.543 1.00 23.31 C +ATOM 3180 C ALA B 182 -27.575 41.713 23.578 1.00 23.14 C +ATOM 3181 O ALA B 182 -26.405 41.604 23.963 1.00 23.37 O +ATOM 3182 CB ALA B 182 -29.240 40.046 24.432 1.00 21.82 C +ATOM 3183 N ASN B 183 -27.898 42.036 22.328 1.00 20.28 N +ATOM 3184 CA ASN B 183 -26.868 42.287 21.329 1.00 20.70 C +ATOM 3185 C ASN B 183 -26.119 43.567 21.694 1.00 21.55 C +ATOM 3186 O ASN B 183 -24.903 43.667 21.514 1.00 22.10 O +ATOM 3187 CB ASN B 183 -27.491 42.430 19.938 1.00 21.20 C +ATOM 3188 CG ASN B 183 -26.444 42.562 18.842 1.00 21.36 C +ATOM 3189 OD1 ASN B 183 -25.739 41.603 18.518 1.00 22.81 O +ATOM 3190 ND2 ASN B 183 -26.331 43.758 18.274 1.00 18.31 N +ATOM 3191 N SER B 184 -26.850 44.547 22.211 1.00 20.95 N +ATOM 3192 CA SER B 184 -26.240 45.802 22.607 1.00 22.14 C +ATOM 3193 C SER B 184 -25.274 45.572 23.759 1.00 20.17 C +ATOM 3194 O SER B 184 -24.145 46.053 23.734 1.00 21.25 O +ATOM 3195 CB SER B 184 -27.311 46.808 23.026 1.00 24.00 C +ATOM 3196 OG SER B 184 -28.151 47.130 21.934 1.00 30.59 O +ATOM 3197 N VAL B 185 -25.713 44.835 24.772 1.00 19.00 N +ATOM 3198 CA VAL B 185 -24.847 44.575 25.915 1.00 19.32 C +ATOM 3199 C VAL B 185 -23.635 43.757 25.489 1.00 18.39 C +ATOM 3200 O VAL B 185 -22.509 44.041 25.898 1.00 19.25 O +ATOM 3201 CB VAL B 185 -25.593 43.823 27.041 1.00 21.10 C +ATOM 3202 CG1 VAL B 185 -24.654 43.615 28.227 1.00 21.30 C +ATOM 3203 CG2 VAL B 185 -26.820 44.614 27.478 1.00 15.33 C +ATOM 3204 N CYS B 186 -23.864 42.745 24.660 1.00 18.14 N +ATOM 3205 CA CYS B 186 -22.777 41.904 24.184 1.00 18.72 C +ATOM 3206 C CYS B 186 -21.832 42.716 23.307 1.00 17.87 C +ATOM 3207 O CYS B 186 -20.628 42.468 23.291 1.00 15.70 O +ATOM 3208 CB CYS B 186 -23.333 40.704 23.410 1.00 21.51 C +ATOM 3209 SG CYS B 186 -24.213 39.517 24.462 1.00 21.00 S +ATOM 3210 N GLY B 187 -22.383 43.686 22.580 1.00 17.26 N +ATOM 3211 CA GLY B 187 -21.555 44.534 21.741 1.00 15.27 C +ATOM 3212 C GLY B 187 -20.682 45.371 22.653 1.00 17.45 C +ATOM 3213 O GLY B 187 -19.505 45.621 22.374 1.00 17.40 O +ATOM 3214 N HIS B 188 -21.264 45.800 23.767 1.00 17.88 N +ATOM 3215 CA HIS B 188 -20.539 46.599 24.740 1.00 18.70 C +ATOM 3216 C HIS B 188 -19.436 45.755 25.360 1.00 20.84 C +ATOM 3217 O HIS B 188 -18.330 46.239 25.604 1.00 22.33 O +ATOM 3218 CB HIS B 188 -21.492 47.093 25.823 1.00 18.80 C +ATOM 3219 CG HIS B 188 -20.803 47.610 27.046 1.00 19.91 C +ATOM 3220 ND1 HIS B 188 -19.831 48.587 26.997 1.00 19.19 N +ATOM 3221 CD2 HIS B 188 -20.946 47.287 28.353 1.00 19.79 C +ATOM 3222 CE1 HIS B 188 -19.404 48.841 28.222 1.00 18.47 C +ATOM 3223 NE2 HIS B 188 -20.064 48.066 29.063 1.00 17.65 N +ATOM 3224 N ILE B 189 -19.740 44.488 25.616 1.00 22.02 N +ATOM 3225 CA ILE B 189 -18.757 43.595 26.206 1.00 21.24 C +ATOM 3226 C ILE B 189 -17.610 43.421 25.219 1.00 21.57 C +ATOM 3227 O ILE B 189 -16.442 43.496 25.591 1.00 20.23 O +ATOM 3228 CB ILE B 189 -19.373 42.216 26.535 1.00 21.79 C +ATOM 3229 CG1 ILE B 189 -20.399 42.370 27.653 1.00 19.32 C +ATOM 3230 CG2 ILE B 189 -18.277 41.229 26.951 1.00 19.28 C +ATOM 3231 CD1 ILE B 189 -21.177 41.110 27.947 1.00 21.09 C +ATOM 3232 N ARG B 190 -17.951 43.197 23.955 1.00 20.84 N +ATOM 3233 CA ARG B 190 -16.935 43.023 22.933 1.00 22.42 C +ATOM 3234 C ARG B 190 -16.083 44.292 22.875 1.00 23.44 C +ATOM 3235 O ARG B 190 -14.859 44.231 22.765 1.00 23.81 O +ATOM 3236 CB ARG B 190 -17.593 42.743 21.576 1.00 19.65 C +ATOM 3237 CG ARG B 190 -16.658 42.084 20.576 1.00 18.71 C +ATOM 3238 CD ARG B 190 -17.377 41.716 19.299 1.00 18.22 C +ATOM 3239 NE ARG B 190 -18.438 40.736 19.522 1.00 18.92 N +ATOM 3240 CZ ARG B 190 -18.233 39.441 19.739 1.00 18.49 C +ATOM 3241 NH1 ARG B 190 -16.998 38.959 19.760 1.00 18.17 N +ATOM 3242 NH2 ARG B 190 -19.262 38.625 19.937 1.00 16.00 N +ATOM 3243 N SER B 191 -16.740 45.443 22.975 1.00 25.59 N +ATOM 3244 CA SER B 191 -16.043 46.720 22.941 1.00 25.71 C +ATOM 3245 C SER B 191 -15.111 46.850 24.138 1.00 26.13 C +ATOM 3246 O SER B 191 -14.010 47.390 24.016 1.00 26.97 O +ATOM 3247 CB SER B 191 -17.048 47.869 22.937 1.00 27.53 C +ATOM 3248 OG SER B 191 -16.393 49.102 23.176 1.00 31.85 O +ATOM 3249 N VAL B 192 -15.555 46.367 25.296 1.00 25.27 N +ATOM 3250 CA VAL B 192 -14.727 46.414 26.499 1.00 25.38 C +ATOM 3251 C VAL B 192 -13.498 45.531 26.280 1.00 25.85 C +ATOM 3252 O VAL B 192 -12.394 45.865 26.701 1.00 26.38 O +ATOM 3253 CB VAL B 192 -15.498 45.908 27.744 1.00 24.88 C +ATOM 3254 CG1 VAL B 192 -14.542 45.756 28.929 1.00 22.94 C +ATOM 3255 CG2 VAL B 192 -16.616 46.884 28.094 1.00 22.90 C +ATOM 3256 N VAL B 193 -13.704 44.402 25.613 1.00 26.42 N +ATOM 3257 CA VAL B 193 -12.619 43.480 25.317 1.00 28.18 C +ATOM 3258 C VAL B 193 -11.644 44.125 24.332 1.00 28.46 C +ATOM 3259 O VAL B 193 -10.429 44.010 24.477 1.00 26.11 O +ATOM 3260 CB VAL B 193 -13.159 42.165 24.700 1.00 26.75 C +ATOM 3261 CG1 VAL B 193 -12.009 41.320 24.176 1.00 23.38 C +ATOM 3262 CG2 VAL B 193 -13.952 41.389 25.744 1.00 26.75 C +ATOM 3263 N SER B 194 -12.193 44.802 23.329 1.00 30.72 N +ATOM 3264 CA SER B 194 -11.379 45.458 22.312 1.00 32.98 C +ATOM 3265 C SER B 194 -10.483 46.538 22.907 1.00 33.57 C +ATOM 3266 O SER B 194 -9.354 46.720 22.461 1.00 34.08 O +ATOM 3267 CB SER B 194 -12.278 46.074 21.239 1.00 32.76 C +ATOM 3268 OG SER B 194 -11.518 46.474 20.112 1.00 34.80 O +ATOM 3269 N ARG B 195 -10.981 47.248 23.915 1.00 34.30 N +ATOM 3270 CA ARG B 195 -10.203 48.304 24.550 1.00 35.75 C +ATOM 3271 C ARG B 195 -9.181 47.765 25.535 1.00 36.23 C +ATOM 3272 O ARG B 195 -8.221 48.451 25.889 1.00 37.29 O +ATOM 3273 CB ARG B 195 -11.127 49.307 25.250 1.00 35.95 C +ATOM 3274 CG ARG B 195 -11.899 50.169 24.258 1.00 41.54 C +ATOM 3275 CD ARG B 195 -12.620 51.351 24.904 1.00 45.42 C +ATOM 3276 NE ARG B 195 -14.058 51.125 25.049 1.00 46.68 N +ATOM 3277 CZ ARG B 195 -14.614 50.468 26.059 1.00 46.11 C +ATOM 3278 NH1 ARG B 195 -13.855 49.971 27.025 1.00 49.85 N +ATOM 3279 NH2 ARG B 195 -15.928 50.311 26.106 1.00 46.58 N +ATOM 3280 N LEU B 196 -9.379 46.529 25.970 1.00 35.60 N +ATOM 3281 CA LEU B 196 -8.459 45.918 26.914 1.00 34.18 C +ATOM 3282 C LEU B 196 -7.424 45.029 26.245 1.00 32.93 C +ATOM 3283 O LEU B 196 -6.283 44.960 26.695 1.00 33.52 O +ATOM 3284 CB LEU B 196 -9.228 45.087 27.943 1.00 35.43 C +ATOM 3285 CG LEU B 196 -10.088 45.838 28.956 1.00 35.65 C +ATOM 3286 CD1 LEU B 196 -10.725 44.842 29.912 1.00 35.60 C +ATOM 3287 CD2 LEU B 196 -9.227 46.828 29.719 1.00 34.94 C +ATOM 3288 N PHE B 197 -7.819 44.364 25.162 1.00 32.32 N +ATOM 3289 CA PHE B 197 -6.926 43.435 24.478 1.00 31.43 C +ATOM 3290 C PHE B 197 -6.741 43.642 22.981 1.00 31.08 C +ATOM 3291 O PHE B 197 -6.030 42.873 22.332 1.00 32.36 O +ATOM 3292 CB PHE B 197 -7.420 42.012 24.733 1.00 29.94 C +ATOM 3293 CG PHE B 197 -7.580 41.686 26.187 1.00 28.38 C +ATOM 3294 CD1 PHE B 197 -6.486 41.286 26.951 1.00 28.75 C +ATOM 3295 CD2 PHE B 197 -8.819 41.816 26.807 1.00 26.86 C +ATOM 3296 CE1 PHE B 197 -6.624 41.020 28.317 1.00 27.60 C +ATOM 3297 CE2 PHE B 197 -8.970 41.554 28.168 1.00 26.53 C +ATOM 3298 CZ PHE B 197 -7.871 41.155 28.925 1.00 26.77 C +ATOM 3299 N GLY B 198 -7.376 44.667 22.426 1.00 29.05 N +ATOM 3300 CA GLY B 198 -7.237 44.908 21.003 1.00 29.21 C +ATOM 3301 C GLY B 198 -8.383 44.342 20.185 1.00 32.02 C +ATOM 3302 O GLY B 198 -9.045 43.390 20.605 1.00 31.71 O +ATOM 3303 N PRO B 199 -8.633 44.909 18.993 1.00 32.99 N +ATOM 3304 CA PRO B 199 -9.702 44.493 18.080 1.00 32.67 C +ATOM 3305 C PRO B 199 -9.638 43.047 17.614 1.00 32.38 C +ATOM 3306 O PRO B 199 -10.667 42.448 17.298 1.00 32.02 O +ATOM 3307 CB PRO B 199 -9.562 45.477 16.919 1.00 32.00 C +ATOM 3308 CG PRO B 199 -8.102 45.751 16.902 1.00 34.31 C +ATOM 3309 CD PRO B 199 -7.803 45.953 18.369 1.00 32.34 C +ATOM 3310 N GLU B 200 -8.436 42.487 17.560 1.00 33.18 N +ATOM 3311 CA GLU B 200 -8.282 41.111 17.121 1.00 33.81 C +ATOM 3312 C GLU B 200 -8.860 40.138 18.139 1.00 33.20 C +ATOM 3313 O GLU B 200 -9.576 39.199 17.783 1.00 32.07 O +ATOM 3314 CB GLU B 200 -6.810 40.802 16.862 1.00 38.08 C +ATOM 3315 CG GLU B 200 -6.346 41.275 15.500 1.00 47.47 C +ATOM 3316 CD GLU B 200 -4.906 40.912 15.209 1.00 54.08 C +ATOM 3317 OE1 GLU B 200 -4.533 39.732 15.418 1.00 56.51 O +ATOM 3318 OE2 GLU B 200 -4.152 41.807 14.760 1.00 55.84 O +ATOM 3319 N ALA B 201 -8.558 40.371 19.409 1.00 29.25 N +ATOM 3320 CA ALA B 201 -9.066 39.508 20.458 1.00 29.58 C +ATOM 3321 C ALA B 201 -10.587 39.629 20.557 1.00 30.17 C +ATOM 3322 O ALA B 201 -11.285 38.630 20.715 1.00 30.13 O +ATOM 3323 CB ALA B 201 -8.419 39.867 21.793 1.00 27.28 C +ATOM 3324 N ALA B 202 -11.094 40.854 20.447 1.00 29.38 N +ATOM 3325 CA ALA B 202 -12.527 41.104 20.553 1.00 29.78 C +ATOM 3326 C ALA B 202 -13.318 40.544 19.381 1.00 29.37 C +ATOM 3327 O ALA B 202 -14.497 40.223 19.512 1.00 29.73 O +ATOM 3328 CB ALA B 202 -12.783 42.602 20.686 1.00 29.81 C +ATOM 3329 N GLU B 203 -12.669 40.427 18.232 1.00 30.51 N +ATOM 3330 CA GLU B 203 -13.336 39.911 17.048 1.00 29.65 C +ATOM 3331 C GLU B 203 -13.402 38.388 17.094 1.00 28.84 C +ATOM 3332 O GLU B 203 -14.214 37.772 16.407 1.00 28.50 O +ATOM 3333 CB GLU B 203 -12.589 40.367 15.788 1.00 31.49 C +ATOM 3334 CG GLU B 203 -13.297 40.039 14.477 1.00 33.97 C +ATOM 3335 N ALA B 204 -12.552 37.784 17.918 1.00 27.25 N +ATOM 3336 CA ALA B 204 -12.512 36.332 18.028 1.00 27.29 C +ATOM 3337 C ALA B 204 -13.248 35.783 19.247 1.00 26.50 C +ATOM 3338 O ALA B 204 -13.872 34.725 19.175 1.00 27.72 O +ATOM 3339 CB ALA B 204 -11.061 35.857 18.040 1.00 24.88 C +ATOM 3340 N ILE B 205 -13.184 36.502 20.363 1.00 25.53 N +ATOM 3341 CA ILE B 205 -13.833 36.043 21.586 1.00 24.52 C +ATOM 3342 C ILE B 205 -15.330 35.837 21.384 1.00 25.60 C +ATOM 3343 O ILE B 205 -16.030 36.700 20.850 1.00 27.12 O +ATOM 3344 CB ILE B 205 -13.598 37.030 22.756 1.00 23.43 C +ATOM 3345 CG1 ILE B 205 -14.015 36.380 24.079 1.00 24.33 C +ATOM 3346 CG2 ILE B 205 -14.383 38.317 22.524 1.00 21.38 C +ATOM 3347 CD1 ILE B 205 -13.662 37.203 25.310 1.00 22.10 C +ATOM 3348 N ARG B 206 -15.820 34.680 21.808 1.00 23.74 N +ATOM 3349 CA ARG B 206 -17.229 34.379 21.663 1.00 22.54 C +ATOM 3350 C ARG B 206 -18.030 34.796 22.885 1.00 22.22 C +ATOM 3351 O ARG B 206 -17.670 34.493 24.029 1.00 20.98 O +ATOM 3352 CB ARG B 206 -17.397 32.899 21.344 1.00 23.36 C +ATOM 3353 CG ARG B 206 -16.807 32.578 19.976 1.00 27.35 C +ATOM 3354 CD ARG B 206 -16.820 31.114 19.672 1.00 24.93 C +ATOM 3355 NE ARG B 206 -16.039 30.341 20.627 1.00 25.28 N +ATOM 3356 CZ ARG B 206 -16.117 29.022 20.723 1.00 24.91 C +ATOM 3357 NH1 ARG B 206 -16.943 28.360 19.918 1.00 23.73 N +ATOM 3358 NH2 ARG B 206 -15.384 28.366 21.617 1.00 22.13 N +ATOM 3359 N ILE B 207 -19.112 35.521 22.619 1.00 20.71 N +ATOM 3360 CA ILE B 207 -19.990 36.033 23.657 1.00 18.84 C +ATOM 3361 C ILE B 207 -21.372 35.406 23.548 1.00 18.33 C +ATOM 3362 O ILE B 207 -22.069 35.566 22.540 1.00 18.69 O +ATOM 3363 CB ILE B 207 -20.118 37.572 23.552 1.00 18.75 C +ATOM 3364 CG1 ILE B 207 -18.720 38.207 23.597 1.00 19.87 C +ATOM 3365 CG2 ILE B 207 -20.984 38.107 24.691 1.00 19.28 C +ATOM 3366 CD1 ILE B 207 -18.704 39.720 23.406 1.00 15.51 C +ATOM 3367 N GLN B 208 -21.759 34.681 24.589 1.00 16.30 N +ATOM 3368 CA GLN B 208 -23.059 34.032 24.620 1.00 16.92 C +ATOM 3369 C GLN B 208 -24.065 34.876 25.373 1.00 18.68 C +ATOM 3370 O GLN B 208 -23.708 35.777 26.138 1.00 20.02 O +ATOM 3371 CB GLN B 208 -22.995 32.704 25.366 1.00 15.72 C +ATOM 3372 CG GLN B 208 -22.049 31.671 24.837 1.00 16.49 C +ATOM 3373 CD GLN B 208 -22.034 30.453 25.736 1.00 13.91 C +ATOM 3374 OE1 GLN B 208 -21.747 30.557 26.929 1.00 14.15 O +ATOM 3375 NE2 GLN B 208 -22.352 29.295 25.175 1.00 11.31 N +ATOM 3376 N TYR B 209 -25.332 34.569 25.148 1.00 17.22 N +ATOM 3377 CA TYR B 209 -26.393 35.215 25.888 1.00 17.64 C +ATOM 3378 C TYR B 209 -26.963 34.065 26.718 1.00 19.20 C +ATOM 3379 O TYR B 209 -26.974 32.913 26.269 1.00 18.22 O +ATOM 3380 CB TYR B 209 -27.492 35.768 24.984 1.00 17.63 C +ATOM 3381 CG TYR B 209 -28.730 36.072 25.790 1.00 14.65 C +ATOM 3382 CD1 TYR B 209 -28.742 37.124 26.704 1.00 14.12 C +ATOM 3383 CD2 TYR B 209 -29.842 35.235 25.730 1.00 13.40 C +ATOM 3384 CE1 TYR B 209 -29.830 37.333 27.551 1.00 15.94 C +ATOM 3385 CE2 TYR B 209 -30.934 35.430 26.571 1.00 17.25 C +ATOM 3386 CZ TYR B 209 -30.922 36.478 27.481 1.00 17.56 C +ATOM 3387 OH TYR B 209 -31.988 36.655 28.335 1.00 20.74 O +ATOM 3388 N GLY B 210 -27.416 34.371 27.926 1.00 18.81 N +ATOM 3389 CA GLY B 210 -27.980 33.347 28.780 1.00 17.99 C +ATOM 3390 C GLY B 210 -29.105 33.936 29.603 1.00 19.86 C +ATOM 3391 O GLY B 210 -29.066 35.115 29.966 1.00 19.72 O +ATOM 3392 N GLY B 211 -30.110 33.121 29.902 1.00 18.84 N +ATOM 3393 CA GLY B 211 -31.232 33.600 30.682 1.00 18.12 C +ATOM 3394 C GLY B 211 -32.540 33.372 29.956 1.00 18.46 C +ATOM 3395 O GLY B 211 -32.972 34.191 29.142 1.00 18.72 O +ATOM 3396 N SER B 212 -33.150 32.231 30.245 1.00 19.78 N +ATOM 3397 CA SER B 212 -34.421 31.831 29.666 1.00 20.91 C +ATOM 3398 C SER B 212 -34.394 31.613 28.164 1.00 21.28 C +ATOM 3399 O SER B 212 -35.369 31.884 27.465 1.00 21.76 O +ATOM 3400 CB SER B 212 -35.506 32.842 30.047 1.00 19.82 C +ATOM 3401 OG SER B 212 -35.766 32.764 31.440 1.00 22.08 O +ATOM 3402 N VAL B 213 -33.266 31.123 27.666 1.00 23.30 N +ATOM 3403 CA VAL B 213 -33.142 30.834 26.247 1.00 22.77 C +ATOM 3404 C VAL B 213 -33.899 29.532 26.008 1.00 24.85 C +ATOM 3405 O VAL B 213 -33.784 28.595 26.792 1.00 24.34 O +ATOM 3406 CB VAL B 213 -31.676 30.627 25.839 1.00 22.47 C +ATOM 3407 CG1 VAL B 213 -31.605 30.125 24.395 1.00 21.42 C +ATOM 3408 CG2 VAL B 213 -30.908 31.924 25.995 1.00 19.42 C +ATOM 3409 N LYS B 214 -34.681 29.481 24.938 1.00 27.51 N +ATOM 3410 CA LYS B 214 -35.449 28.289 24.600 1.00 30.18 C +ATOM 3411 C LYS B 214 -35.215 27.929 23.144 1.00 31.23 C +ATOM 3412 O LYS B 214 -34.799 28.770 22.346 1.00 32.14 O +ATOM 3413 CB LYS B 214 -36.948 28.521 24.806 1.00 33.21 C +ATOM 3414 CG LYS B 214 -37.456 28.352 26.223 1.00 34.49 C +ATOM 3415 CD LYS B 214 -37.220 29.586 27.058 1.00 40.86 C +ATOM 3416 CE LYS B 214 -38.124 29.582 28.278 1.00 41.18 C +ATOM 3417 NZ LYS B 214 -38.027 28.289 29.001 1.00 43.93 N +ATOM 3418 N PRO B 215 -35.488 26.670 22.774 1.00 32.67 N +ATOM 3419 CA PRO B 215 -35.284 26.266 21.383 1.00 34.16 C +ATOM 3420 C PRO B 215 -36.119 27.088 20.407 1.00 34.23 C +ATOM 3421 O PRO B 215 -35.863 27.080 19.209 1.00 37.01 O +ATOM 3422 CB PRO B 215 -35.659 24.782 21.394 1.00 34.14 C +ATOM 3423 CG PRO B 215 -36.630 24.680 22.520 1.00 34.42 C +ATOM 3424 CD PRO B 215 -36.012 25.551 23.574 1.00 32.72 C +ATOM 3425 N ASP B 216 -37.107 27.812 20.920 1.00 34.88 N +ATOM 3426 CA ASP B 216 -37.950 28.628 20.062 1.00 35.72 C +ATOM 3427 C ASP B 216 -37.440 30.060 19.938 1.00 35.40 C +ATOM 3428 O ASP B 216 -37.986 30.850 19.164 1.00 34.40 O +ATOM 3429 CB ASP B 216 -39.390 28.628 20.574 1.00 40.39 C +ATOM 3430 CG ASP B 216 -39.506 29.178 21.975 1.00 44.59 C +ATOM 3431 OD1 ASP B 216 -39.427 30.415 22.144 1.00 47.98 O +ATOM 3432 OD2 ASP B 216 -39.667 28.366 22.909 1.00 47.54 O +ATOM 3433 N ASN B 217 -36.399 30.405 20.695 1.00 33.23 N +ATOM 3434 CA ASN B 217 -35.850 31.753 20.600 1.00 30.89 C +ATOM 3435 C ASN B 217 -34.329 31.828 20.478 1.00 29.79 C +ATOM 3436 O ASN B 217 -33.784 32.924 20.395 1.00 29.74 O +ATOM 3437 CB ASN B 217 -36.309 32.625 21.778 1.00 29.05 C +ATOM 3438 CG ASN B 217 -35.717 32.190 23.103 1.00 28.61 C +ATOM 3439 OD1 ASN B 217 -34.759 31.424 23.147 1.00 30.00 O +ATOM 3440 ND2 ASN B 217 -36.279 32.695 24.194 1.00 27.72 N +ATOM 3441 N ILE B 218 -33.635 30.691 20.460 1.00 27.56 N +ATOM 3442 CA ILE B 218 -32.179 30.750 20.333 1.00 29.80 C +ATOM 3443 C ILE B 218 -31.813 31.429 19.023 1.00 29.64 C +ATOM 3444 O ILE B 218 -30.916 32.269 18.987 1.00 29.99 O +ATOM 3445 CB ILE B 218 -31.490 29.356 20.317 1.00 29.40 C +ATOM 3446 CG1 ILE B 218 -32.515 28.256 20.516 1.00 31.17 C +ATOM 3447 CG2 ILE B 218 -30.364 29.306 21.335 1.00 25.44 C +ATOM 3448 CD1 ILE B 218 -33.134 27.820 19.220 1.00 35.90 C +ATOM 3449 N ARG B 219 -32.505 31.057 17.947 1.00 29.95 N +ATOM 3450 CA ARG B 219 -32.231 31.629 16.632 1.00 31.78 C +ATOM 3451 C ARG B 219 -32.252 33.151 16.639 1.00 31.85 C +ATOM 3452 O ARG B 219 -31.413 33.783 15.998 1.00 32.28 O +ATOM 3453 CB ARG B 219 -33.227 31.103 15.594 1.00 31.61 C +ATOM 3454 CG ARG B 219 -32.966 29.666 15.152 1.00 34.65 C +ATOM 3455 N ASP B 220 -33.204 33.734 17.364 1.00 32.55 N +ATOM 3456 CA ASP B 220 -33.322 35.189 17.448 1.00 34.78 C +ATOM 3457 C ASP B 220 -32.081 35.807 18.070 1.00 31.79 C +ATOM 3458 O ASP B 220 -31.650 36.888 17.673 1.00 33.03 O +ATOM 3459 CB ASP B 220 -34.550 35.584 18.268 1.00 38.42 C +ATOM 3460 CG ASP B 220 -35.839 35.101 17.644 1.00 43.06 C +ATOM 3461 OD1 ASP B 220 -36.047 35.357 16.437 1.00 44.59 O +ATOM 3462 OD2 ASP B 220 -36.644 34.470 18.363 1.00 47.24 O +ATOM 3463 N PHE B 221 -31.514 35.119 19.053 1.00 28.28 N +ATOM 3464 CA PHE B 221 -30.310 35.595 19.709 1.00 25.26 C +ATOM 3465 C PHE B 221 -29.106 35.314 18.830 1.00 25.12 C +ATOM 3466 O PHE B 221 -28.293 36.203 18.572 1.00 25.27 O +ATOM 3467 CB PHE B 221 -30.136 34.909 21.061 1.00 21.21 C +ATOM 3468 CG PHE B 221 -31.107 35.380 22.099 1.00 22.02 C +ATOM 3469 CD1 PHE B 221 -30.985 36.652 22.656 1.00 21.22 C +ATOM 3470 CD2 PHE B 221 -32.168 34.575 22.493 1.00 18.71 C +ATOM 3471 CE1 PHE B 221 -31.912 37.116 23.592 1.00 21.88 C +ATOM 3472 CE2 PHE B 221 -33.100 35.028 23.426 1.00 21.17 C +ATOM 3473 CZ PHE B 221 -32.973 36.302 23.977 1.00 20.27 C +ATOM 3474 N LEU B 222 -29.001 34.075 18.364 1.00 23.56 N +ATOM 3475 CA LEU B 222 -27.882 33.680 17.523 1.00 25.85 C +ATOM 3476 C LEU B 222 -27.753 34.560 16.290 1.00 24.22 C +ATOM 3477 O LEU B 222 -26.642 34.850 15.841 1.00 27.29 O +ATOM 3478 CB LEU B 222 -28.027 32.211 17.120 1.00 25.97 C +ATOM 3479 CG LEU B 222 -27.222 31.212 17.959 1.00 28.89 C +ATOM 3480 CD1 LEU B 222 -27.290 31.559 19.440 1.00 25.49 C +ATOM 3481 CD2 LEU B 222 -27.760 29.819 17.702 1.00 29.65 C +ATOM 3482 N ALA B 223 -28.890 34.995 15.756 1.00 22.31 N +ATOM 3483 CA ALA B 223 -28.908 35.849 14.574 1.00 23.73 C +ATOM 3484 C ALA B 223 -28.193 37.184 14.816 1.00 23.22 C +ATOM 3485 O ALA B 223 -27.705 37.807 13.880 1.00 22.48 O +ATOM 3486 CB ALA B 223 -30.345 36.103 14.137 1.00 21.37 C +ATOM 3487 N GLN B 224 -28.137 37.619 16.070 1.00 23.61 N +ATOM 3488 CA GLN B 224 -27.473 38.873 16.396 1.00 26.08 C +ATOM 3489 C GLN B 224 -25.983 38.766 16.121 1.00 27.62 C +ATOM 3490 O GLN B 224 -25.367 37.720 16.344 1.00 30.43 O +ATOM 3491 CB GLN B 224 -27.729 39.250 17.858 1.00 26.41 C +ATOM 3492 CG GLN B 224 -29.205 39.460 18.159 1.00 28.20 C +ATOM 3493 CD GLN B 224 -29.839 40.528 17.272 1.00 30.69 C +ATOM 3494 OE1 GLN B 224 -31.031 40.471 16.972 1.00 34.92 O +ATOM 3495 NE2 GLN B 224 -29.046 41.511 16.863 1.00 29.04 N +ATOM 3496 N GLN B 225 -25.419 39.864 15.628 1.00 29.22 N +ATOM 3497 CA GLN B 225 -24.012 39.949 15.262 1.00 30.26 C +ATOM 3498 C GLN B 225 -23.044 39.807 16.433 1.00 30.31 C +ATOM 3499 O GLN B 225 -21.962 39.240 16.288 1.00 30.10 O +ATOM 3500 CB GLN B 225 -23.759 41.282 14.546 1.00 31.05 C +ATOM 3501 CG GLN B 225 -22.399 41.390 13.861 1.00 37.85 C +ATOM 3502 N GLN B 226 -23.439 40.324 17.592 1.00 30.76 N +ATOM 3503 CA GLN B 226 -22.590 40.276 18.774 1.00 29.49 C +ATOM 3504 C GLN B 226 -22.809 39.031 19.624 1.00 28.15 C +ATOM 3505 O GLN B 226 -22.051 38.772 20.556 1.00 29.37 O +ATOM 3506 CB GLN B 226 -22.824 41.531 19.625 1.00 30.28 C +ATOM 3507 CG GLN B 226 -22.711 42.828 18.833 1.00 30.09 C +ATOM 3508 CD GLN B 226 -21.301 43.094 18.332 1.00 31.46 C +ATOM 3509 OE1 GLN B 226 -20.498 42.176 18.179 1.00 33.12 O +ATOM 3510 NE2 GLN B 226 -21.000 44.358 18.062 1.00 30.50 N +ATOM 3511 N ILE B 227 -23.838 38.254 19.307 1.00 24.79 N +ATOM 3512 CA ILE B 227 -24.118 37.058 20.086 1.00 21.76 C +ATOM 3513 C ILE B 227 -23.690 35.802 19.336 1.00 21.57 C +ATOM 3514 O ILE B 227 -24.201 35.499 18.262 1.00 25.12 O +ATOM 3515 CB ILE B 227 -25.602 36.991 20.446 1.00 18.37 C +ATOM 3516 CG1 ILE B 227 -26.017 38.310 21.108 1.00 14.45 C +ATOM 3517 CG2 ILE B 227 -25.858 35.811 21.373 1.00 18.26 C +ATOM 3518 CD1 ILE B 227 -27.476 38.380 21.516 1.00 12.32 C +ATOM 3519 N ASP B 228 -22.756 35.070 19.933 1.00 21.38 N +ATOM 3520 CA ASP B 228 -22.194 33.867 19.338 1.00 21.69 C +ATOM 3521 C ASP B 228 -22.700 32.553 19.896 1.00 21.81 C +ATOM 3522 O ASP B 228 -22.215 31.492 19.506 1.00 22.47 O +ATOM 3523 CB ASP B 228 -20.680 33.895 19.497 1.00 21.62 C +ATOM 3524 CG ASP B 228 -20.088 35.197 19.052 1.00 23.00 C +ATOM 3525 OD1 ASP B 228 -20.243 35.521 17.854 1.00 24.96 O +ATOM 3526 OD2 ASP B 228 -19.481 35.894 19.895 1.00 20.65 O +ATOM 3527 N GLY B 229 -23.649 32.606 20.819 1.00 19.22 N +ATOM 3528 CA GLY B 229 -24.147 31.368 21.379 1.00 18.21 C +ATOM 3529 C GLY B 229 -25.015 31.580 22.593 1.00 19.56 C +ATOM 3530 O GLY B 229 -25.324 32.711 22.973 1.00 17.59 O +ATOM 3531 N ALA B 230 -25.405 30.477 23.215 1.00 21.33 N +ATOM 3532 CA ALA B 230 -26.256 30.558 24.381 1.00 20.24 C +ATOM 3533 C ALA B 230 -25.836 29.631 25.511 1.00 19.41 C +ATOM 3534 O ALA B 230 -25.363 28.519 25.283 1.00 18.00 O +ATOM 3535 CB ALA B 230 -27.704 30.262 23.975 1.00 20.69 C +ATOM 3536 N LEU B 231 -25.996 30.128 26.733 1.00 19.44 N +ATOM 3537 CA LEU B 231 -25.720 29.363 27.934 1.00 18.40 C +ATOM 3538 C LEU B 231 -27.159 29.041 28.339 1.00 19.62 C +ATOM 3539 O LEU B 231 -27.945 29.942 28.649 1.00 17.00 O +ATOM 3540 CB LEU B 231 -25.046 30.235 28.993 1.00 19.66 C +ATOM 3541 CG LEU B 231 -24.153 29.486 29.988 1.00 23.05 C +ATOM 3542 CD1 LEU B 231 -23.761 30.411 31.126 1.00 23.62 C +ATOM 3543 CD2 LEU B 231 -24.873 28.280 30.522 1.00 23.65 C +ATOM 3544 N VAL B 232 -27.507 27.761 28.322 1.00 18.37 N +ATOM 3545 CA VAL B 232 -28.871 27.348 28.609 1.00 16.85 C +ATOM 3546 C VAL B 232 -29.055 26.456 29.832 1.00 18.67 C +ATOM 3547 O VAL B 232 -28.457 25.378 29.934 1.00 19.07 O +ATOM 3548 CB VAL B 232 -29.455 26.619 27.382 1.00 15.64 C +ATOM 3549 CG1 VAL B 232 -30.952 26.419 27.551 1.00 15.95 C +ATOM 3550 CG2 VAL B 232 -29.143 27.410 26.116 1.00 15.39 C +ATOM 3551 N GLY B 233 -29.902 26.911 30.749 1.00 17.83 N +ATOM 3552 CA GLY B 233 -30.187 26.152 31.951 1.00 18.17 C +ATOM 3553 C GLY B 233 -31.382 25.226 31.759 1.00 18.57 C +ATOM 3554 O GLY B 233 -31.265 24.142 31.179 1.00 18.58 O +ATOM 3555 N GLY B 234 -32.540 25.669 32.232 1.00 18.57 N +ATOM 3556 CA GLY B 234 -33.753 24.878 32.132 1.00 17.70 C +ATOM 3557 C GLY B 234 -33.961 24.056 30.874 1.00 19.49 C +ATOM 3558 O GLY B 234 -34.162 22.844 30.950 1.00 22.92 O +ATOM 3559 N ALA B 235 -33.910 24.703 29.714 1.00 21.28 N +ATOM 3560 CA ALA B 235 -34.135 24.020 28.442 1.00 21.03 C +ATOM 3561 C ALA B 235 -33.032 23.059 27.977 1.00 22.94 C +ATOM 3562 O ALA B 235 -33.078 22.558 26.854 1.00 24.74 O +ATOM 3563 CB ALA B 235 -34.407 25.055 27.358 1.00 19.07 C +ATOM 3564 N SER B 236 -32.036 22.801 28.816 1.00 22.55 N +ATOM 3565 CA SER B 236 -30.973 21.882 28.416 1.00 21.74 C +ATOM 3566 C SER B 236 -31.128 20.559 29.159 1.00 22.09 C +ATOM 3567 O SER B 236 -30.353 19.623 28.954 1.00 21.32 O +ATOM 3568 CB SER B 236 -29.597 22.487 28.717 1.00 19.27 C +ATOM 3569 OG SER B 236 -29.369 22.577 30.114 1.00 17.81 O +ATOM 3570 N LEU B 237 -32.146 20.479 30.011 1.00 22.81 N +ATOM 3571 CA LEU B 237 -32.385 19.275 30.796 1.00 25.33 C +ATOM 3572 C LEU B 237 -32.940 18.093 30.002 1.00 26.13 C +ATOM 3573 O LEU B 237 -32.709 16.940 30.366 1.00 27.79 O +ATOM 3574 CB LEU B 237 -33.310 19.592 31.973 1.00 22.85 C +ATOM 3575 CG LEU B 237 -32.738 20.555 33.019 1.00 22.86 C +ATOM 3576 CD1 LEU B 237 -33.763 20.789 34.118 1.00 23.41 C +ATOM 3577 CD2 LEU B 237 -31.456 19.975 33.601 1.00 21.77 C +ATOM 3578 N GLU B 238 -33.663 18.370 28.921 1.00 26.48 N +ATOM 3579 CA GLU B 238 -34.228 17.301 28.098 1.00 27.55 C +ATOM 3580 C GLU B 238 -33.414 17.145 26.814 1.00 28.50 C +ATOM 3581 O GLU B 238 -33.059 18.130 26.165 1.00 28.90 O +ATOM 3582 CB GLU B 238 -35.698 17.596 27.765 1.00 26.20 C +ATOM 3583 N PRO B 239 -33.104 15.896 26.434 1.00 29.97 N +ATOM 3584 CA PRO B 239 -32.324 15.592 25.228 1.00 29.95 C +ATOM 3585 C PRO B 239 -32.864 16.237 23.951 1.00 30.69 C +ATOM 3586 O PRO B 239 -32.114 16.851 23.192 1.00 33.15 O +ATOM 3587 CB PRO B 239 -32.374 14.067 25.163 1.00 29.99 C +ATOM 3588 CG PRO B 239 -32.486 13.672 26.607 1.00 30.25 C +ATOM 3589 CD PRO B 239 -33.491 14.656 27.131 1.00 29.12 C +ATOM 3590 N ALA B 240 -34.163 16.088 23.714 1.00 30.35 N +ATOM 3591 CA ALA B 240 -34.790 16.645 22.524 1.00 30.89 C +ATOM 3592 C ALA B 240 -34.599 18.158 22.471 1.00 30.70 C +ATOM 3593 O ALA B 240 -34.244 18.720 21.434 1.00 31.41 O +ATOM 3594 CB ALA B 240 -36.276 16.296 22.507 1.00 29.59 C +ATOM 3595 N SER B 241 -34.837 18.809 23.602 1.00 31.24 N +ATOM 3596 CA SER B 241 -34.688 20.253 23.709 1.00 30.66 C +ATOM 3597 C SER B 241 -33.244 20.662 23.405 1.00 30.15 C +ATOM 3598 O SER B 241 -32.994 21.561 22.595 1.00 29.97 O +ATOM 3599 CB SER B 241 -35.072 20.697 25.119 1.00 30.79 C +ATOM 3600 OG SER B 241 -35.013 22.103 25.238 1.00 35.21 O +ATOM 3601 N PHE B 242 -32.299 19.985 24.052 1.00 28.14 N +ATOM 3602 CA PHE B 242 -30.881 20.261 23.863 1.00 28.92 C +ATOM 3603 C PHE B 242 -30.483 20.181 22.393 1.00 30.12 C +ATOM 3604 O PHE B 242 -29.749 21.037 21.886 1.00 29.40 O +ATOM 3605 CB PHE B 242 -30.040 19.267 24.664 1.00 28.57 C +ATOM 3606 CG PHE B 242 -28.565 19.511 24.563 1.00 26.05 C +ATOM 3607 CD1 PHE B 242 -27.998 20.652 25.121 1.00 26.04 C +ATOM 3608 CD2 PHE B 242 -27.744 18.613 23.893 1.00 27.93 C +ATOM 3609 CE1 PHE B 242 -26.632 20.898 25.015 1.00 23.46 C +ATOM 3610 CE2 PHE B 242 -26.375 18.848 23.779 1.00 27.94 C +ATOM 3611 CZ PHE B 242 -25.819 19.996 24.343 1.00 25.44 C +ATOM 3612 N LEU B 243 -30.960 19.143 21.713 1.00 30.47 N +ATOM 3613 CA LEU B 243 -30.653 18.961 20.299 1.00 31.05 C +ATOM 3614 C LEU B 243 -31.119 20.142 19.456 1.00 31.03 C +ATOM 3615 O LEU B 243 -30.418 20.578 18.543 1.00 30.69 O +ATOM 3616 CB LEU B 243 -31.286 17.668 19.780 1.00 32.71 C +ATOM 3617 CG LEU B 243 -30.587 16.385 20.238 1.00 33.00 C +ATOM 3618 CD1 LEU B 243 -31.276 15.179 19.624 1.00 33.15 C +ATOM 3619 CD2 LEU B 243 -29.119 16.429 19.822 1.00 32.09 C +ATOM 3620 N GLN B 244 -32.302 20.662 19.765 1.00 31.86 N +ATOM 3621 CA GLN B 244 -32.833 21.801 19.028 1.00 32.46 C +ATOM 3622 C GLN B 244 -31.954 23.025 19.245 1.00 31.64 C +ATOM 3623 O GLN B 244 -31.763 23.841 18.342 1.00 31.99 O +ATOM 3624 CB GLN B 244 -34.257 22.117 19.486 1.00 33.67 C +ATOM 3625 CG GLN B 244 -35.294 21.108 19.047 1.00 39.35 C +ATOM 3626 CD GLN B 244 -36.701 21.552 19.397 1.00 43.27 C +ATOM 3627 OE1 GLN B 244 -37.082 21.590 20.568 1.00 45.02 O +ATOM 3628 NE2 GLN B 244 -37.479 21.905 18.377 1.00 46.93 N +ATOM 3629 N LEU B 245 -31.421 23.150 20.454 1.00 31.45 N +ATOM 3630 CA LEU B 245 -30.576 24.281 20.790 1.00 29.60 C +ATOM 3631 C LEU B 245 -29.301 24.264 19.965 1.00 30.54 C +ATOM 3632 O LEU B 245 -29.014 25.214 19.232 1.00 29.11 O +ATOM 3633 CB LEU B 245 -30.238 24.261 22.281 1.00 26.77 C +ATOM 3634 CG LEU B 245 -31.442 24.417 23.212 1.00 26.35 C +ATOM 3635 CD1 LEU B 245 -31.015 24.181 24.651 1.00 24.24 C +ATOM 3636 CD2 LEU B 245 -32.045 25.805 23.038 1.00 24.89 C +ATOM 3637 N VAL B 246 -28.541 23.182 20.077 1.00 30.05 N +ATOM 3638 CA VAL B 246 -27.295 23.081 19.338 1.00 31.70 C +ATOM 3639 C VAL B 246 -27.538 23.131 17.830 1.00 34.20 C +ATOM 3640 O VAL B 246 -26.719 23.663 17.080 1.00 33.35 O +ATOM 3641 CB VAL B 246 -26.531 21.784 19.703 1.00 30.43 C +ATOM 3642 CG1 VAL B 246 -26.123 21.829 21.160 1.00 30.86 C +ATOM 3643 CG2 VAL B 246 -27.395 20.562 19.434 1.00 28.20 C +ATOM 3644 N GLU B 247 -28.671 22.593 17.393 1.00 35.49 N +ATOM 3645 CA GLU B 247 -29.000 22.573 15.969 1.00 38.53 C +ATOM 3646 C GLU B 247 -29.059 23.981 15.389 1.00 38.56 C +ATOM 3647 O GLU B 247 -28.653 24.214 14.247 1.00 39.20 O +ATOM 3648 CB GLU B 247 -30.342 21.871 15.750 1.00 39.79 C +ATOM 3649 CG GLU B 247 -30.613 21.478 14.308 1.00 44.32 C +ATOM 3650 CD GLU B 247 -29.510 20.612 13.725 1.00 46.62 C +ATOM 3651 OE1 GLU B 247 -29.060 19.675 14.418 1.00 47.37 O +ATOM 3652 OE2 GLU B 247 -29.101 20.862 12.570 1.00 48.68 O +ATOM 3653 N ALA B 248 -29.562 24.919 16.186 1.00 37.27 N +ATOM 3654 CA ALA B 248 -29.687 26.301 15.758 1.00 36.44 C +ATOM 3655 C ALA B 248 -28.337 26.964 15.485 1.00 37.86 C +ATOM 3656 O ALA B 248 -28.274 28.007 14.839 1.00 40.67 O +ATOM 3657 CB ALA B 248 -30.453 27.089 16.801 1.00 37.49 C +ATOM 3658 N GLY B 249 -27.259 26.362 15.973 1.00 37.83 N +ATOM 3659 CA GLY B 249 -25.944 26.932 15.753 1.00 38.39 C +ATOM 3660 C GLY B 249 -25.404 26.678 14.357 1.00 41.97 C +ATOM 3661 O GLY B 249 -24.346 27.195 13.994 1.00 42.45 O +ATOM 3662 N ARG B 250 -26.121 25.884 13.568 1.00 43.31 N +ATOM 3663 CA ARG B 250 -25.688 25.574 12.210 1.00 45.71 C +ATOM 3664 C ARG B 250 -26.102 26.665 11.227 1.00 46.90 C +ATOM 3665 O ARG B 250 -27.193 27.230 11.333 1.00 47.88 O +ATOM 3666 CB ARG B 250 -26.280 24.241 11.755 1.00 47.67 C +ATOM 3667 CG ARG B 250 -26.034 23.105 12.712 1.00 50.14 C +ATOM 3668 CD ARG B 250 -26.507 21.784 12.138 1.00 50.93 C +ATOM 3669 NE ARG B 250 -25.655 21.321 11.048 1.00 53.63 N +ATOM 3670 CZ ARG B 250 -25.708 20.098 10.530 1.00 53.77 C +ATOM 3671 NH1 ARG B 250 -26.579 19.216 11.004 1.00 53.47 N +ATOM 3672 NH2 ARG B 250 -24.889 19.756 9.545 1.00 53.01 N +ATOM 3673 N HIS B 251 -25.227 26.952 10.267 1.00 47.35 N +TER 3674 HIS B 251 +HETATM 3675 P PGA 301 -5.550 18.102 59.001 1.00 21.76 P +HETATM 3676 O1P PGA 301 -7.003 18.520 58.500 1.00 26.63 O +HETATM 3677 O2P PGA 301 -5.185 19.007 60.134 1.00 24.32 O +HETATM 3678 O3P PGA 301 -4.616 18.223 57.835 1.00 24.85 O +HETATM 3679 O4P PGA 301 -5.637 16.614 59.487 1.00 27.12 O +HETATM 3680 C2 PGA 301 -8.137 18.007 59.182 1.00 26.52 C +HETATM 3681 C1 PGA 301 -9.440 18.299 58.492 1.00 24.99 C +HETATM 3682 O1 PGA 301 -9.459 19.393 57.815 1.00 29.11 O +HETATM 3683 O2 PGA 301 -10.375 17.550 58.584 1.00 26.11 O +HETATM 3684 P PGA 302 -31.947 29.415 32.317 1.00 20.00 P +HETATM 3685 O1P PGA 302 -30.557 29.519 33.080 1.00 24.46 O +HETATM 3686 O2P PGA 302 -32.763 28.372 33.017 1.00 21.70 O +HETATM 3687 O3P PGA 302 -31.708 29.075 30.875 1.00 20.43 O +HETATM 3688 O4P PGA 302 -32.624 30.820 32.428 1.00 21.65 O +HETATM 3689 C2 PGA 302 -29.397 29.885 32.342 1.00 26.73 C +HETATM 3690 C1 PGA 302 -28.119 29.724 33.109 1.00 24.84 C +HETATM 3691 O1 PGA 302 -28.263 29.600 34.385 1.00 28.46 O +HETATM 3692 O2 PGA 302 -27.062 29.713 32.548 1.00 29.56 O +HETATM 3693 O HOH 1 -19.992 28.872 38.162 1.00 11.78 O +HETATM 3694 O HOH 2 -30.481 30.419 29.096 1.00 5.92 O +HETATM 3695 O HOH 3 -24.566 49.014 24.821 1.00 22.45 O +HETATM 3696 O HOH 4 -19.081 1.408 48.074 1.00 26.56 O +HETATM 3697 O HOH 5 -15.568 17.491 46.274 1.00 14.19 O +HETATM 3698 O HOH 6 -16.974 12.341 37.974 1.00 20.37 O +HETATM 3699 O HOH 7 -19.194 9.613 37.058 1.00 19.29 O +HETATM 3700 O HOH 8 -16.193 24.037 61.653 1.00 38.49 O +HETATM 3701 O HOH 9 -6.804 15.941 61.799 1.00 18.94 O +HETATM 3702 O HOH 10 -21.326 22.826 49.708 1.00 21.01 O +HETATM 3703 O HOH 11 -0.534 11.499 53.904 1.00 28.65 O +HETATM 3704 O HOH 12 -23.492 38.602 37.718 1.00 26.05 O +HETATM 3705 O HOH 13 -14.956 23.468 43.102 1.00 15.48 O +HETATM 3706 O HOH 14 -12.572 -4.810 53.967 1.00 29.73 O +HETATM 3707 O HOH 15 -17.771 20.365 54.577 1.00 19.93 O +HETATM 3708 O HOH 16 -18.120 10.637 40.882 1.00 12.19 O +HETATM 3709 O HOH 17 -17.594 44.356 39.538 1.00 28.00 O +HETATM 3710 O HOH 18 -19.779 20.412 37.530 1.00 15.13 O +HETATM 3711 O HOH 19 -15.638 8.616 39.207 1.00 19.31 O +HETATM 3712 O HOH 20 -5.021 19.908 55.542 1.00 27.33 O +HETATM 3713 O HOH 21 -31.058 31.134 39.467 1.00 24.83 O +HETATM 3714 O HOH 22 -17.472 49.732 35.347 1.00 30.66 O +HETATM 3715 O HOH 23 -14.219 28.243 44.764 1.00 19.61 O +HETATM 3716 O HOH 24 -22.859 36.337 36.666 1.00 28.20 O +HETATM 3717 O HOH 25 -20.035 22.220 45.210 1.00 35.17 O +HETATM 3718 O HOH 26 -16.793 15.176 47.970 1.00 20.48 O +HETATM 3719 O HOH 27 -22.524 8.557 65.888 1.00 25.90 O +HETATM 3720 O HOH 28 -8.846 13.683 37.763 1.00 29.08 O +HETATM 3721 O HOH 29 -23.805 20.542 40.037 1.00 16.00 O +HETATM 3722 O HOH 30 -32.514 17.285 50.393 1.00 43.08 O +HETATM 3723 O HOH 31 -32.777 34.550 38.692 1.00 46.84 O +HETATM 3724 O HOH 32 -3.520 14.913 59.495 1.00 26.14 O +HETATM 3725 O HOH 33 -30.752 23.672 34.324 1.00 22.22 O +HETATM 3726 O HOH 34 -22.303 20.812 46.866 1.00 18.66 O +HETATM 3727 O HOH 35 -25.278 36.467 35.633 1.00 23.72 O +HETATM 3728 O HOH 36 -17.294 27.185 46.051 1.00 20.04 O +HETATM 3729 O HOH 37 -15.386 5.396 70.865 1.00 34.63 O +HETATM 3730 O HOH 38 -27.922 27.839 48.374 1.00 28.25 O +HETATM 3731 O HOH 39 -13.931 32.293 22.231 1.00 17.33 O +HETATM 3732 O HOH 40 -12.092 -5.538 43.370 1.00 34.26 O +HETATM 3733 O HOH 41 -6.204 9.853 36.634 1.00 25.47 O +HETATM 3734 O HOH 42 -35.565 28.244 33.027 1.00 31.52 O +HETATM 3735 O HOH 43 -31.560 29.549 42.423 1.00 35.40 O +HETATM 3736 O HOH 44 -20.900 33.382 16.144 1.00 33.38 O +HETATM 3737 O HOH 45 -38.106 32.211 39.307 1.00 48.21 O +HETATM 3738 O HOH 46 -13.037 17.986 46.993 1.00 16.72 O +HETATM 3739 O HOH 47 -16.502 26.771 43.257 1.00 19.02 O +HETATM 3740 O HOH 48 -14.931 17.009 27.127 1.00 27.54 O +HETATM 3741 O HOH 49 -5.977 16.830 52.968 1.00 33.90 O +HETATM 3742 O HOH 50 -4.896 10.628 47.215 1.00 30.75 O +HETATM 3743 O HOH 51 -2.848 16.190 45.153 1.00 41.44 O +HETATM 3744 O HOH 52 -4.410 19.684 51.354 1.00 25.34 O +HETATM 3745 O HOH 53 -3.556 24.139 50.612 1.00 34.80 O +HETATM 3746 O HOH 54 -3.107 25.428 47.665 1.00 34.53 O +HETATM 3747 O HOH 55 -0.296 -1.303 44.495 1.00 32.66 O +HETATM 3748 O HOH 56 -1.244 -5.141 51.158 1.00 28.81 O +HETATM 3749 O HOH 57 -7.011 -3.920 49.404 1.00 24.36 O +HETATM 3750 O HOH 58 -8.484 -5.896 48.107 1.00 30.17 O +HETATM 3751 O HOH 59 -15.427 0.466 58.301 1.00 26.76 O +HETATM 3752 O HOH 60 -17.110 5.915 36.468 1.00 40.63 O +HETATM 3753 O HOH 61 -12.623 -6.893 51.848 1.00 42.41 O +HETATM 3754 O HOH 62 -34.403 25.747 42.456 1.00 36.68 O +HETATM 3755 O HOH 63 -34.718 25.197 39.113 1.00 25.23 O +HETATM 3756 O HOH 64 -32.471 24.988 35.469 1.00 27.55 O +HETATM 3757 O HOH 65 -36.760 22.415 32.489 1.00 40.83 O +HETATM 3758 O HOH 66 -19.824 3.697 50.427 1.00 43.53 O +HETATM 3759 O HOH 67 -13.522 23.468 62.323 1.00 42.58 O +HETATM 3760 O HOH 68 -7.474 24.800 55.965 1.00 30.76 O +HETATM 3761 O HOH 69 -20.571 29.062 60.357 1.00 38.00 O +HETATM 3762 O HOH 70 -15.476 29.771 64.603 1.00 37.27 O +HETATM 3763 O HOH 71 -23.221 6.967 62.802 1.00 27.00 O +HETATM 3764 O HOH 72 -3.206 27.541 70.560 1.00 38.71 O +HETATM 3765 O HOH 73 -10.037 16.213 79.851 1.00 41.61 O +HETATM 3766 O HOH 74 -19.111 41.649 15.854 1.00 35.52 O +HETATM 3767 O HOH 75 -30.450 15.328 33.200 1.00 43.75 O +HETATM 3768 O HOH 76 -32.826 10.470 27.913 1.00 34.87 O +HETATM 3769 O HOH 77 -21.375 20.169 18.136 1.00 24.57 O +HETATM 3770 O HOH 78 -18.973 20.359 19.522 1.00 27.44 O +HETATM 3771 O HOH 79 -15.157 22.380 21.927 1.00 47.59 O +HETATM 3772 O HOH 80 -13.903 21.260 18.183 1.00 48.93 O +HETATM 3773 O HOH 81 -15.136 12.642 26.339 1.00 29.68 O +HETATM 3774 O HOH 82 -21.408 15.255 15.415 1.00 42.06 O +HETATM 3775 O HOH 83 -17.121 30.353 45.939 1.00 35.58 O +HETATM 3776 O HOH 84 -29.120 34.058 40.016 1.00 40.45 O +HETATM 3777 O HOH 85 -20.145 37.492 46.097 1.00 42.65 O +HETATM 3778 O HOH 86 -19.475 38.634 41.986 1.00 40.48 O +HETATM 3779 O HOH 87 -7.654 26.660 27.687 1.00 34.79 O +HETATM 3780 O HOH 88 -3.248 29.269 27.321 1.00 39.15 O +HETATM 3781 O HOH 89 -25.831 51.202 31.210 1.00 43.18 O +HETATM 3782 O HOH 90 -9.547 41.258 39.162 1.00 36.33 O +HETATM 3783 O HOH 91 -5.958 41.584 19.927 1.00 34.64 O +HETATM 3784 O HOH 92 -11.031 31.269 19.413 1.00 43.44 O +HETATM 3785 O HOH 93 -27.290 42.531 15.037 1.00 21.28 O +HETATM 3786 O HOH 94 -14.460 30.605 16.672 1.00 28.99 O +HETATM 3787 O HOH 95 -35.524 27.775 30.286 1.00 37.13 O +HETATM 3788 O HOH 96 -35.017 29.299 17.501 1.00 34.74 O +HETATM 3789 O HOH 97 14.410 20.057 35.589 1.00 20.45 O +HETATM 3790 O HOH 98 21.377 24.681 27.289 1.00 20.81 O +HETATM 3791 O HOH 99 22.989 15.178 33.856 1.00 15.25 O +HETATM 3792 O HOH 100 21.437 24.266 31.237 1.00 19.36 O +HETATM 3793 O HOH 101 25.441 31.898 10.847 1.00 17.91 O +HETATM 3794 O HOH 102 14.508 12.032 31.894 1.00 21.98 O +HETATM 3795 O HOH 103 18.658 32.145 17.005 1.00 31.05 O +HETATM 3796 O HOH 104 17.858 33.742 30.847 1.00 14.70 O +HETATM 3797 O HOH 105 26.878 47.070 68.870 1.00 32.83 O +HETATM 3798 O HOH 106 34.391 27.734 32.219 1.00 26.98 O +HETATM 3799 O HOH 107 5.704 26.100 41.835 1.00 20.73 O +HETATM 3800 O HOH 108 16.065 29.298 8.069 1.00 22.31 O +HETATM 3801 O HOH 109 6.574 26.334 35.448 1.00 23.68 O +HETATM 3802 O HOH 110 18.626 28.934 19.740 1.00 26.61 O +HETATM 3803 O HOH 111 19.750 33.236 62.106 1.00 37.64 O +HETATM 3804 O HOH 112 28.197 24.677 22.681 1.00 18.77 O +HETATM 3805 O HOH 113 6.221 30.285 32.911 1.00 27.84 O +HETATM 3806 O HOH 114 14.642 28.968 21.188 1.00 41.28 O +HETATM 3807 O HOH 115 38.055 46.622 3.297 1.00 30.36 O +HETATM 3808 O HOH 116 -34.137 27.879 37.403 1.00 38.38 O +HETATM 3809 O HOH 117 24.577 46.676 68.395 1.00 33.14 O +HETATM 3810 O HOH 118 13.276 0.601 59.044 1.00 18.39 O +HETATM 3811 O HOH 119 17.482 26.788 20.405 1.00 34.18 O +HETATM 3812 O HOH 120 -21.242 0.080 47.580 1.00 33.81 O +HETATM 3813 O HOH 121 -10.411 -8.261 51.860 1.00 35.47 O +CONECT 3675 3676 3677 3678 3679 +CONECT 3676 3675 3680 +CONECT 3677 3675 +CONECT 3678 3675 +CONECT 3679 3675 +CONECT 3680 3676 3681 +CONECT 3681 3680 3682 3683 +CONECT 3682 3681 +CONECT 3683 3681 +CONECT 3684 3685 3686 3687 3688 +CONECT 3685 3684 3689 +CONECT 3686 3684 +CONECT 3687 3684 +CONECT 3688 3684 +CONECT 3689 3685 3690 +CONECT 3690 3689 3691 3692 +CONECT 3691 3690 +CONECT 3692 3690 +MASTER 322 0 2 28 16 0 0 6 3811 2 18 40 +END diff --git a/pdbasn.c b/pdbasn.c new file mode 100644 index 0000000..1c39766 --- /dev/null +++ b/pdbasn.c @@ -0,0 +1,58 @@ +#include "stride.h" + +/************************************************************************* +** ** +** Get PDB secondary structure assignment for every residue ** +** ** +*************************************************************************/ +void GetPdbAsn(CHAIN **Chain, int NChain) +{ + + register int i, j, k; + int Cn, Beg, End; + char SecondStr; + CHAIN *c; + + for( Cn=0; CnNHelix; i++ ) { + + switch( c->Helix[i]->Class ) { + case 1: SecondStr = 'H'; + break; + case 3: SecondStr = 'I'; + break; + case 5: SecondStr = 'G'; + break; + } + + if( PdbN2SeqN(c,c->Helix[i]->PDB_ResNumb1,&Beg) && + PdbN2SeqN(c,c->Helix[i]->PDB_ResNumb2,&End) ) + for( j=Beg; j<=End; j++ ) + if( c->Rsd[j]->Prop->PdbAsn != 'H' ) + c->Rsd[j]->Prop->PdbAsn = SecondStr; + } + + for( i=0; iNSheet; i++ ) + for( j=0; jSheet[i]->NStrand; j++ ) { + if( PdbN2SeqN(c,c->Sheet[i]->PDB_ResNumb1[j],&Beg) && + PdbN2SeqN(c,c->Sheet[i]->PDB_ResNumb2[j],&End) ) + for( k=Beg; k<=End; k++ ) + if( c->Rsd[k]->Prop->PdbAsn != 'H' ) + c->Rsd[k]->Prop->PdbAsn = 'E'; + } + + for( i=0; iNTurn; i++ ) { + if( PdbN2SeqN(c,c->Turn[i]->PDB_ResNumb1,&Beg) && + PdbN2SeqN(c,c->Turn[i]->PDB_ResNumb2,&End) ) + for( j=Beg; j<=End; j++ ) + if( c->Rsd[j]->Prop->PdbAsn != 'H' && c->Rsd[j]->Prop->PdbAsn != 'E' ) + c->Rsd[j]->Prop->PdbAsn = 'T'; + } + } +} + + + diff --git a/phipsi.c b/phipsi.c new file mode 100644 index 0000000..c1ed710 --- /dev/null +++ b/phipsi.c @@ -0,0 +1,63 @@ +#include "stride.h" + +void BackboneAngles(CHAIN **Chain, int NChain) +{ + + register int Res, Cn; + + for( Cn=0; CnNRes; Res++ ) { + PHI(Chain[Cn],Res); + PSI(Chain[Cn],Res); + } + } +} + +void DiscrPhiPsi(CHAIN **Chain, int NChain, COMMAND *Cmd) +{ + + register int i, Res, Cn; + RESIDUE *r; + + for( Cn=0; CnNRes; Res++ ) { + + r = Chain[Cn]->Rsd[Res]; + + r->Prop->PhiZn = ERR; + r->Prop->PsiZn = ERR; + + if( Res != 0 ) { + for( i=0; iNPixel; i++ ) + if( r->Prop->Phi > MINPHIPSI+(float)(i)*Cmd->PhiPsiStep && + r->Prop->Phi <= MINPHIPSI+(float)(i+1)*Cmd->PhiPsiStep ) { + r->Prop->PhiZn = i; + break; + } + } + + if( Res != Chain[Cn]->NRes-1 ) { + for( i=0; iNPixel; i++ ) + if( r->Prop->Psi > MINPHIPSI+(float)(i)*Cmd->PhiPsiStep && + r->Prop->Psi <= MINPHIPSI+(float)(i+1)*Cmd->PhiPsiStep ) { + r->Prop->PsiZn = i; + break; + } + } + + } + + for(Res=0; ResNRes; Res++ ) { + r = Chain[Cn]->Rsd[Res]; + if( Res != 0 && r->Prop->PsiZn == ERR ) + r->Prop->PsiZn = Chain[Cn]->Rsd[Res-1]->Prop->PsiZn; + if( Res != Chain[Cn]->NRes-1 && r->Prop->PhiZn == ERR ) + r->Prop->PhiZn = Chain[Cn]->Rsd[Res+1]->Prop->PhiZn; + } + + } +} + + diff --git a/place_h.c b/place_h.c new file mode 100644 index 0000000..3f64681 --- /dev/null +++ b/place_h.c @@ -0,0 +1,49 @@ +#include "stride.h" + +int PlaceHydrogens(CHAIN *Chain) +{ + + int Res, i, N, C, CA, H, PlacedCnt=0; + float Length_N_C, Length_N_CA, Length_N_H; + RESIDUE *r, *rr; + + for( Res=1; ResNRes; Res++ ) { + + r = Chain->Rsd[Res]; + rr = Chain->Rsd[Res-1]; + + if( !strcmp(r->ResType,"PRO") ) continue; + + /* Replace deiterium atoms by hydrogens */ + if( FindAtom(Chain,Res,"D",&H) ) + strcmp(r->AtomType[H],"H"); + + if( !FindAtom(Chain,Res,"H",&H) && FindAtom(Chain,Res,"N",&N) && + FindAtom(Chain,Res-1,"C",&C) && FindAtom(Chain,Res,"CA",&CA) ) { + + H = r->NAtom; + + Length_N_C = Dist(r->Coord[N],rr->Coord[C]); + Length_N_CA = Dist(r->Coord[N],r->Coord[CA]); + + for( i=0; i<3; i++ ) + r->Coord[H][i] = r->Coord[N][i] - + ( (rr->Coord[C][i] - r->Coord[N][i])/Length_N_C + + (r->Coord[CA][i] - r->Coord[N][i])/Length_N_CA ); + + Length_N_H = Dist(r->Coord[N],r->Coord[H]); + + for( i=0; i<3; i++ ) + r->Coord[H][i] = r->Coord[N][i] + + DIST_N_H*(r->Coord[H][i]-r->Coord[N][i])/Length_N_H; + + strcpy(r->AtomType[H],"H"); + r->NAtom++; + PlacedCnt++; + } + } + return(PlacedCnt); +} + + + diff --git a/protot.h b/protot.h new file mode 100644 index 0000000..3845e0e --- /dev/null +++ b/protot.h @@ -0,0 +1,190 @@ +BOOLEAN ChInStr(char *String, char Char); +BOOLEAN ExistsSecStr(CHAIN **Chain, int NChain); +BOOLEAN ExistSSBond(CHAIN **Chain,int NChain,int Cn1,int Cn2,char *Res1,char *Res2); +BOOLEAN IsHydrogen(char *AtomName) ; +BOOLEAN Specified(char **List, int ListLength, char Option); + +FILE *efopen(char *file, char *mode, char *progname); + +char **AllocAsn(CHAIN **Chain, int NChain); +char **CharMatrix(int M, int N); +char *OneToThree(char One); +char SpaceToDash(char Id); +char *Tim(void); +char ThreeToOne(char *Three); +char *tolostr(char *InputString); +char *Translate(char Code); + +double GetAtomRadius(char *AtomType); + +float Ang(float *Coord1, float *Coord2, float *Coord3); +float **DefaultHelixMap(COMMAND *Cmd); +float **DefaultSheetMap(COMMAND *Cmd); +float Dist(float *Coord1, float *Coord2); +float ***FloatCube(int M, int N, int K); +float **FloatMatrix(int M, int N); +float PercentCorrect(char *TestAsn, char *KnownAsn, int Length); +float SecStrContent(CHAIN *Chain, int *HelAlp, int *HelPI, int *Hel310, int *Sheet, int *Turn); +float Torsion(float *Coord1, float *Coord2, float *Coord3, float *Coord4); +float VectorProduct(float *Vector1, float *Vector2, float *Product); +float factrl(int n); + +int AssessCorr(QUALITY *Qual); +int AssessPerc(QUALITY *Qual); +int Boundaries(char *Asn, int L, char SecondStr, int (*Bound)[2]); +int CheckAtom(char *At); +int CheckChain(CHAIN *Chain, COMMAND *Cmd); +int CheckRes(char *Res); +int CompareElements(char *Asn1, char *Asn2, char *Asn3, int Length, + char SecStrType, int *Better, int *Worse); +int CompPdbDssp(CHAIN *Chain, DSSP *Dssp); +int CollectOptions(char **List, int ListLength, int Stream, int *Options); +int DefineAcceptor(CHAIN *Chain, ACCEPTOR **Acc, int *ac, int Res, enum HYBRID Hybrid, + enum GROUP Group, float HB_Radius, int N); +int DefineDnr(CHAIN *Chain, DONOR **Dnr, int *dc, int Res, enum HYBRID Hybrid, + enum GROUP Group, float HB_Radius, int N); +int Delete(char *String, char From); +int Difference(char *TestAsn, char *KnownAsn, int Length, char SecStrType, QUALITY *Qual); +int escape(int RetVal, char *format, ... ); +int FindAcc(CHAIN *Chain, ACCEPTOR **Acc, int *NAcc, COMMAND *Cmd); +int FindAtom(CHAIN *Chain, int ResNumb, char *Atom, int *AtNumb); +int FindBnd(HBOND **HBond, RESIDUE *Res1, RESIDUE *Res2); +int FindChain(CHAIN **Chain, int NChain, char ChainId); +int FindDnr(CHAIN *Chain, DONOR **Dnr, int *NDnr, COMMAND *Cmd); +int FindHydrogenBonds(CHAIN **Chain, int NChain, HBOND **HBond, COMMAND *Cmd); +int FindPolInt(HBOND **HBond, RESIDUE *Res1, RESIDUE *Res2); +int FullElement(char *Asn1, char *Asn2, char *Asn3, int Length, char SecStrType, + int ElemLength, char EditChar, int *YYN, int *NYY, int *YNN, int *NNY); +int GetPdbChain(CHAIN **Chain, FILE *Db, long int Start); +int ***IntCube(int M, int N, int K); +int **IntMatrix(int M, int N); +int Link(HBOND **HBond, CHAIN **Chain, int Cn1, int Cn2, RESIDUE *Res1_1, + RESIDUE *Res1_2, RESIDUE *Res2_2, RESIDUE *Res2_1, RESIDUE *CRes1, RESIDUE *CRes2, + float **PhiPsiMap, PATTERN **Pattern, int *NumPat, char *Text, float Treshold, + COMMAND *Cmd, int Test); +int MakeEnds(int *Beg1, int ResBeg1, int NeiBeg1, char *Beg1Cn, char ResBeg1Cn, + int *End1, int ResEnd1, int NeiEnd1, char ResEnd1Cn, int *Beg2, + int ResBeg2, int NeiBeg2, char *Beg2Cn, char ResBeg2Cn, int *End2, + int ResEnd2, int NeiEnd2, char ResEnd2Cn, PATTERN **Pat, int NPat); +int MolScript(CHAIN **Chain, int NChain, COMMAND *Cmd); +int Near(int Res1, int Res2, int Res3, int Res4, int Res5, int Res6, int Res7, int Res8, + char Cn1, char Cn2, char Cn3, char Cn4, int *DistBest, int *DistWorst); +int NearPar(int Res1, int Res2, int Res3, int Res4, int Res5, int Res6, int Res7, int Res8, + char Cn1, char Cn2, char Cn3, char Cn4, int *DistBest, int *DistWorst); +int NoDoubleHBond(HBOND **HBond, int NHBond); +int OutSeq(CHAIN **Chain, int NChain, COMMAND *Cmd); +int Parse(char **List, int ListLength, char *Option); +int PdbN2SeqN(CHAIN *Chain, char *PdbN, int *SeqN); +int PlaceHydrogens(CHAIN *Chain); +int Presnell(char *Asn1, int L1, char *Asn2, int L2, char SecStr, float Threshold, + float *Q2, float *O); +int Process_ATOM(BUFFER Buffer, CHAIN **Chain, int *ChainNumber, + BOOLEAN *First_ATOM, COMMAND *Cmd); +int Process_COMPND(BUFFER Buffer, enum METHOD *Method); +int Process_ENDMDL(BUFFER Buffer, CHAIN **Chain, int *ChainNumber); +int Process_EXPDTA(BUFFER Buffer, enum METHOD *Method); +int Process_HELIX(BUFFER Buffer, CHAIN **Chain, int *ChainNumber, COMMAND *Cmd); +int Process_JRNL(BUFFER Buffer, BOOLEAN *Published); +int Process_MODEL(enum METHOD *Method); +int Process_REMARK(BUFFER Buffer, enum METHOD *Method, float *Resolution, BOOLEAN *DsspAssigned); +int Process_SHEET(BUFFER Buffer, CHAIN **Chain, int *ChainNumber, COMMAND *Cmd); +int Process_SSBOND(BUFFER Buffer, CHAIN **Chain, int *ChainNumber, COMMAND *Cmd); +int Process_TER(BUFFER Buffer, CHAIN **Chain, int *ChainNumber); +int Process_TURN(BUFFER Buffer, CHAIN **Chain, int *ChainNumber, COMMAND *Cmd); +int ReadDSSP(CHAIN **Chain, DSSP **Dssp, COMMAND *Cmd); +int ReadPDBFile(CHAIN **Chain, int *NChain, COMMAND *Cmd); +int ReadPhiPsiMap(char *MapFile, float ***PhiPsiMap, COMMAND *Cmd); +int Replace(char *String, char From, char To); +int ResInSecondStr(int ResNumb, int (*Bound)[2], int N, int *StrNumb); +int RightSide(int LnkA, int LnkD, int I1A, int I1D, int I2A, int I2D ); +int RightSide2(int L_A1, int L_D1, int LnkD, int LnkA, int I1A, int I1D, int I2A, int I2D); +int RightSidePar(int LnkA, int LnkD, int I1A, int I1D, int I2A, int I2D ); +int SplitString(char *Buffer, char **Fields, int MaxField); +int SSBond(CHAIN **Chain, int NChain); +int TorsBracket(float Torsion, float Min, float Max); +int TurnCondition(float Phi2,float Phi2S,float Psi2,float Psi2S, + float Phi3,float Phi3S,float Psi3,float Psi3S, + float Range1,float Range2); +int Uniq(char **List, int ListLength); +void Alias(int *D1,int *A1,int *D2,int *A2,char *D1Cn,char *A1Cn,char *D2Cn,char *A2Cn, + PATTERN *Pat); +void AllocChain(CHAIN **Chain); +void Area(CHAIN **Chain, int NChain, COMMAND *Cmd); +void BackboneAngles(CHAIN **Chain, int NChain); +void BetaTurn(CHAIN **Chain, int Cn); +void Bridge(char *Asn1, char *Asn2, CHAIN **Chain, int Cn1, int Cn2, PATTERN **Pat, int NPat); +void *ckalloc(size_t bytes); +void ContactOrder(CHAIN **Chain, int NChain, COMMAND *Cmd); +void ContactMap(CHAIN **Chain, int NChain, COMMAND *Cmd); +void CorrectAsn(char *Asn, int Length, char SecStrType, char EditChar, int MaxLength); +void CorrectAsnDouble(char *Asn1, char *Asn2, char *KnownAsn, int Length, + char SecStrType, char EditChar); +void DeallocAcc(DONOR **Acc, int AccNumber); +void DeallocDnr(DONOR **Dnr, int DonNumber); +void DefaultCmd(COMMAND *Cmd); +void die(char *format, ... ); +void DiscrPhiPsi(CHAIN **Chain, int NChain, COMMAND *Cmd); +void DistMatrix(CHAIN *Chain); +void DSSP_Energy(float *Dummy, float *C, float *O, float *H, float *N, COMMAND *Cmd, + HBOND *HBond); +void ExcludeObvious(char *Asn1, char *Asn2, char *KnownAsn, int Length); +void ExtractAsn(CHAIN **Chain, int Cn, char *Asn); +void ExtractPdbAsn(CHAIN **Chain, int Cn, char *Asn); +void ExtractDsspAsn(CHAIN **Chain, int Cn, char *Asn); +void FillAsnAntiPar(char *Asn1, char *Asn2, CHAIN **Chain, int Cn1, int Cn2, + PATTERN **Pat, int NPat, COMMAND *Cmd); +void FillAsnPar(char *Asn1, char *Asn2, CHAIN **Chain, int Cn1, int Cn2, + PATTERN **Pat, int NPat, COMMAND *Cmd); +void FilterAntiPar(PATTERN **Pat, int NPat); +void FilterPar(PATTERN **Pat, int NPat); +void FreeCharMatrix(char **Matrix, int M); +void FreeFloatMatrix(float **Matrix, int M); +void FreeIntMatrix(int **Matrix, int M); +void GammaTurn(CHAIN **Chain, int Cn, HBOND **HBond); +void GetFileNameFromPath(char *Path, char *FileName); +void GetDsspAsn(CHAIN **Chain, int NChain, COMMAND *Cmd); +void GetPdbAsn(CHAIN **Chain, int NChain); +void Glue(char *String1, char *String2, FILE *Out); +void GRID_Energy(float *CA2, float *C, float *O, float *H, float *N, COMMAND *Cmd, HBOND *HBond); +void Helix(CHAIN **Chain, int Cn, HBOND **HBond, COMMAND *Cmd, float **PhiPsiMap); +void HBondToBins(HBOND **HBond, int NHBond, COMMAND *Cmd); +void InitAsn(CHAIN **Chain, int NChain); +void InitChain(CHAIN **Chain); +void InsertFirst(DSSP *Dssp, CHAIN *Chain); +void InsertLast(DSSP *Dssp, CHAIN *Chain); +void JoinNeighb(PATTERN **Nei, PATTERN *Pat, int *MinDB2, int DB, int *MinDW2, int DW); +void JoinNeighbours(int *Lnk1A, int Res1, int *Lnk1D, int Res2, PATTERN **Nei, + PATTERN *Pat, int *MinDB1, int DB, int *MinDW1, int DW, int *Min, int j); +void Measure(CHAIN **Chain, int NChain, int El, COMMAND *Cmd, FILE *Out); +void MergePatternsPar(PATTERN **Pat, int NPat); +void MergePatternsAntiPar(PATTERN **Pat, int NPat); +int NotValid(CHAIN *Chain, char *Message); +void OMEGA(CHAIN *Chain, int Res); +void PHI(CHAIN *Chain, int Res); +void Place123_X(float *Coord1, float *Coord2, float *Coord3, float Dist3X, float Ang23X, + float *CoordX); +void PrepareBuffer(BUFFER Bf, CHAIN **Chain); +void PrintHydrBond(char *Text, HBOND *HBond); +void PrintPatterns(PATTERN **Pat, int NPat, CHAIN **Chain, int Cn1, int Cn2); +void PrintStrideHelp(COMMAND *Cmd); +void ProcessStrideOptions(char **List, int ListLength, COMMAND *Cmd); +void Project4_123(float *Coord1, float *Coord2, float *Coord3, float *Coord4, + float *Coord_Proj4_123); +void PSI(CHAIN *Chain, int Res); +void Report(CHAIN **Chain, int NChain, HBOND **HBond, COMMAND *Cmd); +void ReportDetailed(CHAIN **Chain, int NChain, FILE *Out, COMMAND *Cmd); +void ReportGeneral(CHAIN **Chain, FILE *Out); +void ReportHydrBonds(CHAIN **Chain, int NChain, HBOND **HBond, + FILE *Out, COMMAND *Cmd); +void ReportShort(CHAIN **Chain, int NChain, FILE *Out, COMMAND *Cmd); +void ReportSSBonds(CHAIN **Chain, FILE *Out); +void ReportSummary(CHAIN **Chain, int NChain, FILE *Out, COMMAND *Cmd); +void ReportTurnTypes(CHAIN **Chain, int NChain, FILE *Out, COMMAND *Cmd); +void Sheet(CHAIN **Chain, int Cn1, int Cn2, HBOND **HBond, COMMAND *Cmd, float **PhiPsiMap); +void StringSort(char **Strings, int left, int right, int StrLen); +void StripPathFromLastExtention(char *Path, char *StrippedPath); + + + + + diff --git a/rdmap.c b/rdmap.c new file mode 100644 index 0000000..2bc6d3b --- /dev/null +++ b/rdmap.c @@ -0,0 +1,196 @@ +#include "stride.h" + +int ReadPhiPsiMap(char *MapFile, float ***PhiPsiMap, COMMAND *Cmd) +{ + + int i, j, NFields, Cnt=0; + FILE *fi; + BUFFER Buffer; + char *Fields[MAX_FIELD]; + + Cmd->NPixel = 0; + + if( (fi = fopen(MapFile,"r")) != 0 ) { + + while( fgets(Buffer,BUFSZ,fi) != NULL ) { + if( !(NFields = SplitString(Buffer,Fields,MAX_FIELD)) ) continue; + if( Cmd->NPixel == 0 ) { + if( !strcmp(tolostr(Fields[0]),"npixel") ) { + Cmd->NPixel = atoi(Fields[1]); + if( Cmd->NPixel < 1 || Cmd->NPixel > 1000 ) + die("Wrong number of pixels in the PhiPsi Map file %s\n",MapFile); + *PhiPsiMap = FloatMatrix(Cmd->NPixel,Cmd->NPixel); + } + } + else { + if( !strcmp(tolostr(Fields[0]),"pixel") ) { + if( (i = atoi(Fields[1])) >= 0 && i < Cmd->NPixel && + (j = atoi(Fields[2])) >= 0 && j < Cmd->NPixel && + Cnt == i*Cmd->NPixel+j && NFields >= 4 ) { + (*PhiPsiMap)[i][j] = atof(Fields[5]); + Cnt++; + } + else die("Error in the PhiPsi Map file %s\n",MapFile); + } + } + } + fclose(fi); + Cmd->PhiPsiStep = (MAXPHIPSI - MINPHIPSI)/(float)Cmd->NPixel; + } + + if( !Cmd->NPixel ) die("Error reading PhiPsiMap file %s\n",MapFile); + + return(Cmd->NPixel); +} + +float **DefaultHelixMap(COMMAND *Cmd) +{ + + register int i; + + float **Map; + static float Data[DEFNUMPIXEL][DEFNUMPIXEL] = { + + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0009014423, 0.0041898815, + 0.0085105160, 0.0133839026, 0.0245425366, 0.0407802090, 0.0464176536, 0.0330946408, + 0.0134803243, 0.0024038462, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0007370283, 0.0077203326, 0.0269849468, + 0.0492307022, 0.0621860325, 0.0747849122, 0.0919913873, 0.0918549150, 0.0617070347, + 0.0241584498, 0.0041428790, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0041416897, 0.0287234355, 0.0835687742, + 0.1384727061, 0.1562444866, 0.1470608264, 0.1360232681, 0.1159155145, 0.0742164999, + 0.0290896539, 0.0050673936, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0009375000, 0.0156580955, 0.0757770315, 0.1856354773, + 0.2785892785, 0.2880102694, 0.2332847565, 0.1741978228, 0.1281246394, 0.0793832615, + 0.0320557840, 0.0058840578, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0048893229, 0.0437000208, 0.1617751122, 0.3399706185, + 0.4626395404, 0.4418565035, 0.3235570788, 0.2100441158, 0.1358627081, 0.0776144490, + 0.0297011137, 0.0052390974, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0136979166, 0.0917820632, 0.2773087323, 0.5047551394, + 0.6214492917, 0.5485223532, 0.3655386865, 0.2054343373, 0.1121114418, 0.0548815951, + 0.0178668182, 0.0025975490, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0246484373, 0.1396044195, 0.3594934344, 0.5710113049, + 0.6337110400, 0.5133636594, 0.3054708838, 0.1402616948, 0.0584463216, 0.0228670351, + 0.0058531328, 0.0005151099, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0265885405, 0.1365883052, 0.3163702190, 0.4545661211, + 0.4628692269, 0.3425511420, 0.1761947423, 0.0607788190, 0.0158569515, 0.0042061093, + 0.0008107311, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0152018229, 0.0738445148, 0.1630392224, 0.2269553691, + 0.2237145752, 0.1528334022, 0.0652616471, 0.0150429625, 0.0014589608, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0035156249, 0.0165251363, 0.0379281938, 0.0584417619, + 0.0619409233, 0.0404052660, 0.0136552500, 0.0016678370, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0011718750, 0.0046875002, + 0.0070312503, 0.0046875002, 0.0011718750, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0006944445, 0.0036063762, 0.0080820229, 0.0101532144, 0.0076146079, + 0.0032324446, 0.0006009616, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 + }; + + + Map = (float **)ckalloc(DEFNUMPIXEL*sizeof(float *)); + + for( i=0; iNPixel = DEFNUMPIXEL; + Cmd->PhiPsiStep = (MAXPHIPSI - MINPHIPSI)/(float)Cmd->NPixel; + + return(Map); +} + + +float **DefaultSheetMap(COMMAND *Cmd) +{ + + register int i; + float **Map; + static float Data[DEFNUMPIXEL][DEFNUMPIXEL] = { + + 0.2769023776, 0.1408346891, 0.0464910716, 0.0073784725, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0047086575, 0.0218229108, 0.0569166169, + 0.1254088134, 0.2340224832, 0.3511219919, 0.4355685711, 0.4584180117, 0.4007356465, + 0.4067636132, 0.2329865396, 0.0927943364, 0.0237838365, 0.0055147060, 0.0013786765, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0088186050, 0.0420726910, 0.1043856740, + 0.2086037844, 0.3677131534, 0.5367187858, 0.6412357688, 0.6458424330, 0.5580080152, + 0.4286311865, 0.2678007782, 0.1282834113, 0.0529448465, 0.0220588241, 0.0055147060, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0086062262, 0.0445192643, 0.1197573245, + 0.2487278134, 0.4369854629, 0.6241853237, 0.7160459757, 0.6829043031, 0.5716546178, + 0.3639202416, 0.2397334576, 0.1305907220, 0.0683420748, 0.0330882370, 0.0082720593, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0053559211, 0.0328565054, 0.1048930883, + 0.2402425259, 0.4295993447, 0.6026929021, 0.6669865251, 0.6039550304, 0.4841639400, + 0.2637948096, 0.1723874062, 0.0920098722, 0.0464194641, 0.0220588241, 0.0055147060, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0030202419, 0.0224239044, 0.0804052502, + 0.1923188865, 0.3456886411, 0.4811576009, 0.5223571062, 0.4586051404, 0.3565762639, + 0.1628032923, 0.0930610597, 0.0400134660, 0.0143100554, 0.0055147060, 0.0013786765, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0015453297, 0.0132468110, 0.0489843786, + 0.1174781919, 0.2150468081, 0.3082944453, 0.3439011276, 0.3080393970, 0.2371628135, + 0.0825822726, 0.0338854715, 0.0092895878, 0.0012122844, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0003863324, 0.0046614520, 0.0186656341, + 0.0477515720, 0.0961741805, 0.1546680480, 0.1961039603, 0.1944279373, 0.1469529718, + 0.0326442868, 0.0073916214, 0.0008854167, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0006347656, 0.0031504754, + 0.0104655549, 0.0272454955, 0.0570511036, 0.0941907763, 0.1088592261, 0.0785619915, + 0.0090501504, 0.0007651417, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0007207961, 0.0035958111, 0.0131648667, 0.0318824202, 0.0425693691, 0.0292618107, + 0.0013020834, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0013020834, 0.0052083335, 0.0078125000, 0.0052083335, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0210939310, 0.0078523019, 0.0013020834, 0.0000000000, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0014204546, + 0.0071634995, 0.0169352461, 0.0272206441, 0.0357281528, 0.0395361669, 0.0343801714, + 0.1146211401, 0.0503530800, 0.0130920913, 0.0015190972, 0.0000000000, 0.0000000000, + 0.0000000000, 0.0000000000, 0.0000000000, 0.0010016026, 0.0046167620, 0.0157516468, + 0.0453012958, 0.0937970504, 0.1454590708, 0.1861637682, 0.2019522935, 0.1764564067 + }; + + + Map = (float **)ckalloc(DEFNUMPIXEL*sizeof(float *)); + + for( i=0; iNPixel = DEFNUMPIXEL; + Cmd->PhiPsiStep = (MAXPHIPSI - MINPHIPSI)/(float)Cmd->NPixel; + + return(Map); +} diff --git a/rdpdb.c b/rdpdb.c new file mode 100644 index 0000000..6a7f5da --- /dev/null +++ b/rdpdb.c @@ -0,0 +1,122 @@ +#include "stride.h" + +int ReadPDBFile(CHAIN **Chain, int *Cn, COMMAND *Cmd) +{ + + int ChainCnt, InfoCnt, i; + enum METHOD Method = XRay; + BOOLEAN First_ATOM, Published=YES, DsspAssigned=NO; + float Resolution = 0.0; + FILE *pdb; + BUFFER Buffer; + char *Info[MAX_INFO], PdbIdent[5]; + RESIDUE *r; + CHAIN *c; + + *Cn= 0; + InfoCnt = 0; + strcpy(PdbIdent,"~~~~"); + + if( !(pdb = fopen(Cmd->InputFile,"r")) ) + return(FAILURE); + + First_ATOM = YES; + + while( fgets(Buffer,BUFSZ,pdb) ) { + + if(!strncmp(Buffer,"HEADER",6)) { + Info[InfoCnt] = (char *)ckalloc(BUFSZ*sizeof(char)); + strcpy(Info[InfoCnt],"HDR "); + strcat(Info[InfoCnt++],Buffer+10); + strncpy(PdbIdent,Buffer+62,4); + PdbIdent[4] = '\0'; + } + else + if(!strncmp(Buffer,"AUTHOR",6)) { + Info[InfoCnt] = (char *)ckalloc(BUFSZ*sizeof(char)); + strcpy(Info[InfoCnt],"AUT "); + strcat(Info[InfoCnt++],Buffer+10); + } + else + if(!strncmp(Buffer,"SOURCE",6)) { + Info[InfoCnt] = (char *)ckalloc(BUFSZ*sizeof(char)); + strcpy(Info[InfoCnt],"SRC "); + strcat(Info[InfoCnt++],Buffer+10); + } + else + if(!strncmp(Buffer,"COMPND",6)) { + if( !Process_COMPND(Buffer,&Method) ) + return(FAILURE); + else { + Info[InfoCnt] = (char *)ckalloc(BUFSZ*sizeof(char)); + strcpy(Info[InfoCnt],"CMP "); + strcat(Info[InfoCnt++],Buffer+10); + } + } + else if(!strncmp(Buffer,"JRNL",4) && !Process_JRNL(Buffer,&Published)) + return(FAILURE); + else if(!strncmp(Buffer,"REMARK",6) && !Process_REMARK(Buffer,&Method,&Resolution, + &DsspAssigned)) + return(FAILURE); + else if(!strncmp(Buffer,"EXPDTA",6) && !Process_EXPDTA(Buffer,&Method)) + return(FAILURE); + else if(!strncmp(Buffer,"MODEL",5) && !Process_MODEL(&Method)) + return(FAILURE); + else if(!strncmp(Buffer,"ENDMDL",6)) { + Process_ENDMDL(Buffer,Chain,Cn); + break; + } + else if(!strncmp(Buffer,"HELIX",5) && !Process_HELIX(Buffer,Chain,Cn,Cmd)) + return(FAILURE); + else if(!strncmp(Buffer,"SHEET",5) && !Process_SHEET(Buffer,Chain,Cn,Cmd)) + return(FAILURE); + else if(!strncmp(Buffer,"TURN",4) && !Process_TURN(Buffer,Chain,Cn,Cmd)) + return(FAILURE); + else if(!strncmp(Buffer,"SSBOND",6) && !Process_SSBOND(Buffer,Chain,Cn,Cmd)) + return(FAILURE); + else if(!strncmp(Buffer,"ATOM",4) && !Process_ATOM(Buffer,Chain,Cn,&First_ATOM,Cmd)) + return(FAILURE); + } + fclose(pdb); + + for( ChainCnt=0; ChainCnt< *Cn; ChainCnt++ ) { + c = Chain[ChainCnt]; + if( c->NRes != 0 && !FindAtom(c,c->NRes,"CA",&i) ) + c->NRes--; + strcpy(c->File,Cmd->InputFile); + + strcpy(c->PdbIdent,PdbIdent); + if( c->NRes != 0 ) c->NRes++; + if( c->NSheet != -1 ) c->NSheet++; + c->Resolution = Resolution; + c->Method = Method; + c->Published = Published; + c->DsspAssigned = DsspAssigned; + c->NInfo = InfoCnt; + for(i=0; iInfo[i] = (char *)ckalloc(BUFSZ*sizeof(char)); + strcpy(c->Info[i],Info[i]); + c->Info[i][71] = '\0'; + } + for( i=0; iNRes; i++ ) { + r = c->Rsd[i]; + r->Inv = (INVOLVED *)ckalloc(sizeof(INVOLVED)); + r->Prop = (PROPERTY *)ckalloc(sizeof(PROPERTY)); + r->Inv->NBondDnr = 0; + r->Inv->NBondAcc = 0; + r->Inv->InterchainHBonds = NO; + r->Prop->Asn = 'C'; + r->Prop->PdbAsn = 'C'; + r->Prop->DsspAsn = 'C'; + r->Prop->Solv = 0.0; + r->Prop->Phi = 360.0; + r->Prop->Psi = 360.0; + } + } + + for(i=0; iOutFile) ) + Out = stdout; + else + if( !(Out = fopen(Cmd->OutFile,"w")) ) + die("Can not open output file %s\n",Cmd->OutFile); + + if( !Cmd->ReportSummaryOnly ) + ReportGeneral(Chain,Out); + + ReportSummary(Chain,NChain,Out,Cmd); + ReportShort(Chain,NChain,Out,Cmd); + ReportTurnTypes(Chain,NChain,Out,Cmd); + ReportSSBonds(Chain,Out); + + if( !Cmd->ReportSummaryOnly ) + ReportDetailed(Chain,NChain,Out,Cmd); + + if( Cmd->ReportBonds ) + ReportHydrBonds(Chain,NChain,HBond,Out,Cmd); + + + if( Cmd->Measure ) { + Measure(Chain,NChain,0,Cmd,Out); + Measure(Chain,NChain,1,Cmd,Out); + } + + if( Out != stdout ) + fclose(Out); + +} + + +void ReportGeneral(CHAIN **Chain, FILE *Out) +{ + register int i; + BUFFER Bf, Tmp; + + if( !Chain[0]->NInfo ) + return; + + PrepareBuffer(Bf,Chain); + + Glue(Bf,"REM --------------------------------------------------------------------",Out); + Glue(Bf,"REM",Out); + Glue(Bf,"REM STRIDE: Knowledge-based secondary structure assignment",Out); + Glue(Bf,"REM Please cite: D.Frishman & P.Argos, Proteins XX, XXX-XXX, 1995",Out); + Glue(Bf,"REM",Out); + Glue(Bf,"REM Residue accessible surface area calculation",Out); + Glue(Bf,"REM Please cite: F.Eisenhaber & P.Argos, J.Comp.Chem. 14, 1272-1280, 1993 ",Out); + Glue(Bf,"REM F.Eisenhaber et al., J.Comp.Chem., 1994, submitted",Out); + Glue(Bf,"REM",Out); + + sprintf(Tmp,"REM ------------------------ "); + strcat(Tmp,"General information"); + strcat(Tmp," -----------------------"); + Glue(Bf,Tmp,Out); + Glue(Bf,"REM",Out); + + for( i=0; iNInfo; i++ ) { + strcpy(Tmp,Chain[0]->Info[i]); + Tmp[66] = '\0'; + Replace(Tmp,'\n',' '); + Glue(Bf,Tmp,Out); + } + Glue(Bf,"REM",Out); +} + +void ReportSummary(CHAIN **Chain, int NChain, FILE *Out, COMMAND *Cmd) +{ + int Cn, Width, CurrWidth, NBlocks, Tail, i, j, From, To; + BUFFER Bf, Tmp, Tmp1; + + PrepareBuffer(Bf,Chain); + + sprintf(Tmp,"REM -------------------- "); + strcat(Tmp,"Secondary structure summary"); + strcat(Tmp," -------------------"); + Glue(Bf,Tmp,Out); + + for( Cn=0; CnValid ) + continue; + + Width = 50; + + Glue(Bf,"REM",Out); + + strncpy(Tmp1,Chain[Cn]->File,40); + Tmp1[40] = '\0'; + sprintf(Tmp,"CHN %s %c",Tmp1,SpaceToDash(Chain[Cn]->Id)); + Glue(Bf,Tmp,Out); + + NBlocks = Chain[Cn]->NRes/Width; + Tail = Chain[Cn]->NRes % Width; + if( Tail ) NBlocks++; + + for( i=0; iRsd[j]->ResType)); + else + sprintf(Tmp1," "); + strcat(Tmp,Tmp1); + } + sprintf(Tmp1," %4d",To); + strcat(Tmp,Tmp1); + Glue(Bf,Tmp,Out); + + sprintf(Tmp,"STR "); + for( j=From; jRsd[j]->Prop->Asn == 'C' ) + sprintf(Tmp1," "); + else + sprintf(Tmp1,"%c",Chain[Cn]->Rsd[j]->Prop->Asn); + strcat(Tmp,Tmp1); + } + strcat(Tmp," "); + Glue(Bf,Tmp,Out); + } + + } +} + + +void ReportDetailed(CHAIN **Chain, int NChain, FILE *Out, COMMAND *Cmd) +{ + register int i, Cn; + RESIDUE *p; + BUFFER Bf, Tmp, Tmp1; + + PrepareBuffer(Bf,Chain); + + Glue(Bf,"REM",Out); + sprintf(Tmp,"REM --------------- "); + strcat(Tmp,"Detailed secondary structure assignment"); + strcat(Tmp,"-------------"); + Glue(Bf,Tmp,Out); + Glue(Bf,"REM",Out); + Glue(Bf,"REM |---Residue---| |--Structure--| |-Phi-| |-Psi-| |-Area-| ",Out); + + for( Cn=0; CnValid ) + continue; + + for( i=0; iNRes; i++ ) { + p = Chain[Cn]->Rsd[i]; + sprintf(Tmp,"ASG %3s %c %4s %4d %c %11s %7.2f %7.2f %7.1f", + p->ResType,SpaceToDash(Chain[Cn]->Id),p->PDB_ResNumb,i+1, + p->Prop->Asn,Translate(p->Prop->Asn),p->Prop->Phi, + p->Prop->Psi,p->Prop->Solv); + + if( Cmd->BrookhavenAsn ) { + Tmp[26] = p->Prop->PdbAsn; + Tmp[25] = ' '; + Tmp[27] = ' '; + } + + if( Cmd->DsspAsn ) { + Tmp[28] = p->Prop->DsspAsn; + Tmp[27] = ' '; + Tmp[29] = ' '; + sprintf(Tmp1," %6.1f ",p->Prop->DsspSolv); + strcat(Tmp,Tmp1); + } + Glue(Bf,Tmp,Out); + } + } + +} + +void ReportHydrBonds(CHAIN **Chain, int NChain, HBOND **HBond, FILE *Out, + COMMAND *Cmd) +{ + register int i, k, Cn; + int Cnt, Res; + BUFFER Bf, Tmp, Tmp1; + HBOND *p; + RESIDUE *r; + + PrepareBuffer(Bf,Chain); + + Glue(Bf,"REM",Out); + sprintf(Tmp,"REM ------------------ "); + strcat(Tmp,"Mainchain hydrogen bonds"); + strcat(Tmp," ------------------------"); + Glue(Bf,Tmp,Out); + Glue(Bf,"REM",Out); + + Glue(Bf,"REM Definition of Stickle et al., J.Mol.Biol. 226:1143-1159, 1992",Out); + Glue(Bf,"REM A1 is the angle between the planes of donor complex and O..N-C",Out); + Glue(Bf,"REM A2 is the angle between the planes of acceptor complex and N..O=C",Out); + Glue(Bf,"REM",Out); + + sprintf(Tmp,"HBT %-6d",Chain[0]->NHydrBondTotal); + Glue(Bf,Tmp,Out); + sprintf(Tmp,"HBI %-6d",Chain[0]->NHydrBondInterchain); + Glue(Bf,Tmp,Out); + for( Cn=0; CnValid ) { + + sprintf(Tmp,"HBC %-6d %s %c %4d", + Chain[Cn]->NHydrBond,Chain[Cn]->File,SpaceToDash(Chain[Cn]->Id),Chain[Cn]->NRes); + Glue(Bf,Tmp,Out); + } + Glue(Bf,"REM",Out); + + Glue(Bf,"REM |--Residue 1--| |--Residue 2--| N-O N..O=C O..N-C A1 A2",Out); + + for( Cn=0; CnValid ) + continue; + + for( i=0; iNRes; i++ ) { + + r = Chain[Cn]->Rsd[i]; + + Cnt = 0; + for( k=0; kInv->NBondDnr; k++ ) { + p = HBond[r->Inv->HBondDnr[k]]; + if( p->ExistHydrBondRose ) { + Res = p->Acc->A_Res; + sprintf(Tmp,"DNR %4s %c %4s %4d -> ", + r->ResType,SpaceToDash(Chain[Cn]->Id),r->PDB_ResNumb,i); + + sprintf(Tmp1,"%4s %c %4s %4d %4.1f %6.1f %6.1f %6.1f %6.1f ", + p->Acc->Chain->Rsd[Res]->ResType, + /* patch replace SpaceToDash(Chain[Cn]->Id), */ + SpaceToDash(p->Acc->Chain->Id), + p->Acc->Chain->Rsd[Res]->PDB_ResNumb,Res,p->AccDonDist,p->AccAng, + p->DonAng,p->AccDonAng,p->DonAccAng); + strcat(Tmp,Tmp1); + Glue(Bf,Tmp,Out); + Cnt++; + } + } + + Cnt = 0; + for( k=0; kInv->NBondAcc; k++ ) { + p = HBond[r->Inv->HBondAcc[k]]; + if( p->ExistHydrBondRose ) { + Res = p->Dnr->D_Res; + sprintf(Tmp,"ACC %4s %c %4s %4d -> ", + r->ResType,SpaceToDash(Chain[Cn]->Id),r->PDB_ResNumb,i); + + sprintf(Tmp1,"%4s %c %4s %4d %4.1f %6.1f %6.1f %6.1f %6.1f ", + p->Dnr->Chain->Rsd[Res]->ResType, + /* patch replace SpaceToDash(Chain[Cn]->Id), */ + SpaceToDash(p->Dnr->Chain->Id), + p->Dnr->Chain->Rsd[Res]->PDB_ResNumb,Res,p->AccDonDist, + p->AccAng,p->DonAng,p->AccDonAng,p->DonAccAng); + strcat(Tmp,Tmp1); + Glue(Bf,Tmp,Out); + Cnt++; + } + } + + } + } + +} + +void ReportSSBonds(CHAIN **Chain, FILE *Out) +{ + register int i; + BUFFER Bf, Tmp; + SSBOND *s; + + if( !Chain[0]->NBond ) return; + + PrepareBuffer(Bf,Chain); + + for( i=0; iNBond; i++ ) { + s = Chain[0]->SSbond[i]; + sprintf(Tmp,"LOC Disulfide CYS %4s %c CYS %4s %c ", + s->PDB_ResNumb1,SpaceToDash(s->ChainId1), + s->PDB_ResNumb2,SpaceToDash(s->ChainId2)); + + if( s->AsnSource == Pdb ) + strcat(Tmp," PDB"); + else + strcat(Tmp,"STRIDE\n"); + Glue(Bf,Tmp,Out); + } +} + +void ReportTurnTypes(CHAIN **Chain, int NChain, FILE *Out, COMMAND *Cmd) +{ + + register int Cn, Tn; + BUFFER Bf, Tmp; + TURN *t; + + Tn = 0; + for( Cn=0; CnValid ) + Tn += Chain[Cn]->NAssignedTurn; + + if( !Tn ) return; + + PrepareBuffer(Bf,Chain); + + for( Cn=0; CnValid ) + continue; + for( Tn=0; TnNAssignedTurn; Tn++ ) { + t = Chain[Cn]->AssignedTurn[Tn]; + sprintf(Tmp,"LOC %-11s %3s %4s %c %3s %4s %c", + Translate(t->TurnType),t->Res1,t->PDB_ResNumb1, + SpaceToDash(Chain[Cn]->Id),t->Res2, + t->PDB_ResNumb2,SpaceToDash(Chain[Cn]->Id)); + + Glue(Bf,Tmp,Out); + } + } +} + + +void ReportShort(CHAIN **Chain, int NChain, FILE *Out, COMMAND *Cmd) +{ + + register int Cn, i; + BUFFER Bf, Tmp; + char *Asn; + static char *StrTypes = "HGIE"; + int Bound[MAX_ASSIGN][2], NStr; + + if( !ExistsSecStr(Chain,NChain) ) + return; + + PrepareBuffer(Bf,Chain); + + Glue(Bf,"REM",Out); + Glue(Bf,"REM",Out); + Glue(Bf,"REM",Out); + + for( ; *StrTypes!= '\0'; StrTypes++ ) { + + for( Cn=0; CnValid ) + continue; + + Asn = (char *)ckalloc(Chain[Cn]->NRes*sizeof(char)); + ExtractAsn(Chain,Cn,Asn); + NStr = Boundaries(Asn,Chain[Cn]->NRes,(*StrTypes),Bound); + + for( i=0; iRsd[Bound[i][0]]->ResType, + Chain[Cn]->Rsd[Bound[i][0]]->PDB_ResNumb, + SpaceToDash(Chain[Cn]->Id), + Chain[Cn]->Rsd[Bound[i][1]]->ResType, + Chain[Cn]->Rsd[Bound[i][1]]->PDB_ResNumb, + SpaceToDash(Chain[Cn]->Id)); + Glue(Bf,Tmp,Out); + } + + free(Asn); + } + } + +} + + +void PrepareBuffer(BUFFER Bf, CHAIN **Chain) +{ + + memset(Bf,' ',OUTPUTWIDTH); + + strcpy(Bf+OUTPUTWIDTH-5,Chain[0]->PdbIdent); + Bf[OUTPUTWIDTH] = '\0'; + Bf[OUTPUTWIDTH-1] = '\n'; + +} + +void Glue(char *String1, char *String2, FILE *Out) +{ + + BUFFER Bf; + + strcpy(Bf,String1); + strncpy(Bf,String2,(int)strlen(String2)); + + fprintf(Out,"%s",Bf); +} + + + + + + diff --git a/sheet.c b/sheet.c new file mode 100644 index 0000000..e843126 --- /dev/null +++ b/sheet.c @@ -0,0 +1,499 @@ +#include "stride.h" + + +void Sheet(CHAIN **Chain, int Cn1, int Cn2, HBOND **HBond, COMMAND *Cmd, float **PhiPsiMap) +{ + PATTERN **PatN, **PatP; + RESIDUE *Res1, *Res3, *Res2, *Res4, *ResA, *ResB, *Res1m1, *Res3p1; + int R1, R3, R2, R4, RA, RB, PatCntN = 0, PatCntP = 0, Beg; + char *AntiPar1, *Par1, *AntiPar2, *Par2; + register int i; + + PatN = (PATTERN **)ckalloc(MAXHYDRBOND*sizeof(PATTERN *)); + PatP = (PATTERN **)ckalloc(MAXHYDRBOND*sizeof(PATTERN *)); + + AntiPar1 = (char *)ckalloc(Chain[Cn1]->NRes*sizeof(char)); /* Antiparallel strands */ + Par1 = (char *)ckalloc(Chain[Cn1]->NRes*sizeof(char)); /* Parallel strands */ + AntiPar2 = (char *)ckalloc(Chain[Cn2]->NRes*sizeof(char)); /* Antiparallel strands */ + Par2 = (char *)ckalloc(Chain[Cn2]->NRes*sizeof(char)); /* Parallel strands */ + + for( i=0; iNRes; i++ ) { + AntiPar1[i] = 'C'; + Par1[i] = 'C'; + } + + for( i=0; iNRes; i++ ) { + AntiPar2[i] = 'C'; + Par2[i] = 'C'; + } + + for( R1=0; R1NRes; R1++ ) { + + Res1 = Chain[Cn1]->Rsd[R1]; + + if( (!Res1->Inv->NBondDnr && !Res1->Inv->NBondAcc) || + ((Cn1 != Cn2) && !Res1->Inv->InterchainHBonds) ) + continue; + + RA = R1+1; + R2 = R1+2; + Res1m1 = Chain[Cn1]->Rsd[R1-1]; + ResA = Chain[Cn1]->Rsd[RA]; + Res2 = Chain[Cn1]->Rsd[R2]; + + if( R2 >= Chain[Cn1]->NRes || + Res1->Prop->PhiZn == ERR || Res1->Prop->PsiZn == ERR || + Res2->Prop->PhiZn == ERR || Res2->Prop->PsiZn == ERR || + ResA->Prop->PhiZn == ERR || ResA->Prop->PsiZn == ERR ) + continue; + + if( Cn1 != Cn2 ) + Beg = 0; + else + Beg = R1+1; + + for( R3=Beg; R3NRes; R3++ ) { + + /* Process anti-parallel strands */ + + Res3 = Chain[Cn2]->Rsd[R3]; + + if( (!Res3->Inv->NBondAcc && !Res3->Inv->NBondDnr ) || + ((Cn1 != Cn2) && !Res3->Inv->InterchainHBonds) ) + continue; + + RB = R3-1; + R4 = R3-2; + Res3p1 = Chain[Cn2]->Rsd[R3+1]; + ResB = Chain[Cn2]->Rsd[RB]; + Res4 = Chain[Cn2]->Rsd[R4]; + + if( Cn1 != Cn2 || R3 - R1 >= 3 ) + Link(HBond,Chain,Cn1,Cn2,Res1,Res3,Res3,Res1,Res1,Res3, + PhiPsiMap,PatN,&PatCntN,"1331",Cmd->Treshold_E1,Cmd,0); + + if( R2 < Chain[Cn1]->NRes && ((Cn1 != Cn2 && R4 >= 0) || R4-R2 >=2 ) ) + Link(HBond,Chain,Cn2,Cn1,Res3,Res1,Res2,Res4,ResB,ResA, + PhiPsiMap,PatN,&PatCntN,"3124",Cmd->Treshold_E1,Cmd,0); + + if( ((Cn1 != Cn2 && RB >= 0 ) || RB-R1 > 4) && + ( RA >= Chain[Cn1]->NRes || (Cn1 == Cn2 && R3-RA <= 4 ) || + !Link(HBond,Chain,Cn1,Cn2,Res1,Res3,Res3,ResA,NULL,Res3, + PhiPsiMap,PatN,&PatCntN,"133A",Cmd->Treshold_E1,Cmd,1)) + && + ( R1-1 < 0 || + !Link(HBond,Chain,Cn1,Cn2,Res1m1,ResB,ResB,Res1,NULL,ResB, + PhiPsiMap,PatN,&PatCntN,"1-BB1",Cmd->Treshold_E1,Cmd,1))) + Link(HBond,Chain,Cn1,Cn2,Res1,Res3,ResB,Res1,Res1,NULL, + PhiPsiMap,PatN,&PatCntN,"13B1",Cmd->Treshold_E1,Cmd,0); + + if( (RA < Chain[Cn1]->NRes && (Cn1 != Cn2 || R3-RA > 4)) && + ( (Cn1 == Cn2 && RB-R1 <= 4 ) || (Cn1 != Cn2 && RB < 0 ) || + !Link(HBond,Chain,Cn1,Cn2,Res1,Res3,ResB,Res1,Res1,NULL, + PhiPsiMap,PatN,&PatCntN,"13B1",Cmd->Treshold_E1,Cmd,1)) + && + ( R3+1 >= Chain[Cn2]->NRes || + !Link(HBond,Chain,Cn1,Cn2,ResA,Res3p1,Res3,ResA,ResA,NULL, + PhiPsiMap,PatN,&PatCntN,"A3+3A",Cmd->Treshold_E1,Cmd,1))) + Link(HBond,Chain,Cn1,Cn2,Res1,Res3,Res3,ResA,NULL,Res3, + PhiPsiMap,PatN,&PatCntN,"133A",Cmd->Treshold_E1,Cmd,0); + + /* Process parallel strands */ + + R4 = R3+2; + RB = R3+1; + ResB = Chain[Cn2]->Rsd[RB]; + Res4 = Chain[Cn2]->Rsd[R4]; + + if( (Cn1 == Cn2 && abs(R3-R1) <= 3) || R4 >= Chain[Cn2]->NRes ) continue; + + if( R2 < Chain[Cn1]->NRes && (Cn1 != Cn2 || abs(R2-R3) > 3) ) + Link(HBond,Chain,Cn2,Cn1,Res3,Res1,Res2,Res3,Res3,ResA, + PhiPsiMap,PatP,&PatCntP,"3123",Cmd->Treshold_E2,Cmd,0); + + if( R4 < Chain[Cn2]->NRes && (Cn1 != Cn2 || abs(R4-R1) > 3) ) + Link(HBond,Chain,Cn1,Cn2,Res1,Res3,Res4,Res1,Res1,ResB, + PhiPsiMap,PatP,&PatCntP,"1341",Cmd->Treshold_E2,Cmd,0); + } + } + + FilterAntiPar(PatN,PatCntN); + FilterPar(PatP,PatCntP); + + MergePatternsAntiPar(PatN,PatCntN); + MergePatternsPar(PatP,PatCntP); + + if( Cmd->Info ) { + PrintPatterns(PatN,PatCntN,Chain,Cn1,Cn2); + PrintPatterns(PatP,PatCntP,Chain,Cn1,Cn2); + } + + FillAsnAntiPar(AntiPar1,AntiPar2,Chain,Cn1,Cn2,PatN,PatCntN,Cmd); + FillAsnPar(Par1,Par2,Chain,Cn1,Cn2,PatP,PatCntP,Cmd); + + Bridge(AntiPar1,AntiPar2,Chain,Cn1,Cn2,PatN,PatCntN); + Bridge(Par1,Par2,Chain,Cn1,Cn2,PatP,PatCntP); + + for( i=0; iNRes; i++ ) + if( AntiPar1[i] == 'N' || Par1[i] == 'P' ) + Chain[Cn1]->Rsd[i]->Prop->Asn = 'E'; + else + if( AntiPar1[i] == 'B' || Par1[i] == 'B' ) + Chain[Cn1]->Rsd[i]->Prop->Asn = 'B'; + else + if( AntiPar1[i] == 'b' || Par1[i] == 'b' ) + Chain[Cn1]->Rsd[i]->Prop->Asn = 'b'; + + for( i=0; iNRes; i++ ) + if( Chain[Cn2]->Rsd[i]->Prop->Asn == 'E' ) + continue; + else + if( AntiPar2[i] == 'N' || Par2[i] == 'P' ) + Chain[Cn2]->Rsd[i]->Prop->Asn = 'E'; + else + if( AntiPar2[i] == 'B' || Par2[i] == 'B' ) + Chain[Cn2]->Rsd[i]->Prop->Asn = 'B'; + else + if( AntiPar2[i] == 'b' || Par2[i] == 'b' ) + Chain[Cn2]->Rsd[i]->Prop->Asn = 'b'; + +/* + for( i=0; iProp->PhiZn == ERR || CRes2->Prop->PsiZn == ERR ) + return(FAILURE); + Conf = PhiPsiMap[CRes2->Prop->PhiZn][CRes2->Prop->PsiZn]; + } + else + if( CRes2 == NULL ) { + if( CRes1->Prop->PhiZn == ERR || CRes1->Prop->PsiZn == ERR ) + return(FAILURE); + Conf = PhiPsiMap[CRes1->Prop->PhiZn][CRes1->Prop->PsiZn]; + } + else { + if( CRes2->Prop->PhiZn == ERR || CRes2->Prop->PsiZn == ERR || + CRes1->Prop->PhiZn == ERR || CRes1->Prop->PsiZn == ERR ) + return(FAILURE); + Conf = + 0.5*(PhiPsiMap[CRes1->Prop->PhiZn][CRes1->Prop->PsiZn]+ + PhiPsiMap[CRes2->Prop->PhiZn][CRes2->Prop->PsiZn]); + } + Coeff = 1+Cmd->C1_E+Cmd->C2_E*Conf; + Prob1 = HBond[BondNumber1]->Energy*Coeff; + Prob2 = HBond[BondNumber2]->Energy*Coeff; + + if( Prob1 < Treshold && Prob2 < Treshold ) { + + if( !Test ) { + Pattern[*NumPat] = (PATTERN *)ckalloc(sizeof(PATTERN)); + Pattern[*NumPat]->ExistPattern = YES; + Pattern[*NumPat]->Hb1 = HBond[BondNumber1]; + Pattern[*NumPat]->Hb2 = HBond[BondNumber2]; + Pattern[*NumPat]->Nei1 = NULL; + Pattern[*NumPat]->Nei2 = NULL; + strcpy(Pattern[*NumPat]->Type,Text); + (*NumPat)++; + } + Flag = 1; + } + + if( Cmd->Info && Flag ) { + fprintf(stdout,"%s %c: %3s %c: %3s | %c: %3s %c: %3s | ", + Text, + Chain[Cn1]->Id,Res1_1->PDB_ResNumb, + Chain[Cn2]->Id,Res1_2->PDB_ResNumb, + Chain[Cn2]->Id,Res2_2->PDB_ResNumb, + Chain[Cn1]->Id,Res2_1->PDB_ResNumb); + fprintf(stdout,"%8.6f %6.4f | ", Prob1,HBond[BondNumber1]->Energy); + fprintf(stdout,"%8.6f %6.4f | ", Prob2,HBond[BondNumber2]->Energy); + + if( CRes1 != NULL && + CRes1->Prop->PhiZn != ERR && CRes1->Prop->PsiZn != ERR ) + fprintf(stdout,"%6.4f %2d %2d | ", + PhiPsiMap[CRes1->Prop->PhiZn][CRes1->Prop->PsiZn], + CRes1->Prop->PhiZn,CRes1->Prop->PsiZn); + else + fprintf(stdout,"000000 00 00 | "); + + if( CRes2 != NULL && + CRes2->Prop->PhiZn != ERR && CRes2->Prop->PsiZn != ERR ) + fprintf(stdout,"%6.4f %2d %2d | ", + PhiPsiMap[CRes2->Prop->PhiZn][CRes2->Prop->PsiZn], + CRes2->Prop->PhiZn,CRes2->Prop->PsiZn); + else + fprintf(stdout,"000000 00 00 | "); + + fprintf(stdout,"%s",Result[Flag]); + } + + return(Flag); + +} + +void PrintPatterns(PATTERN **Pat, int NPat, CHAIN **Chain, int Cn1, int Cn2) +{ + + register int i; + int D1, A1, D2, A2; + + + for( i=0; iExistPattern ) continue; + + D1 = Pat[i]->Hb1->Dnr->D_Res; + A1 = Pat[i]->Hb1->Acc->A_Res; + D2 = Pat[i]->Hb2->Dnr->D_Res; + A2 = Pat[i]->Hb2->Acc->A_Res; + + fprintf(stdout,"%3d %c %c ", + i,Pat[i]->Hb1->Dnr->Chain->Id,Pat[i]->Hb2->Dnr->Chain->Id); + if( Pat[i]->Hb1->Dnr->Chain->Id == Chain[Cn1]->Id ) + fprintf(stdout,"%3s(%3d) %3s(%3d) %3s(%3d) %3s(%3d)", + Chain[Cn1]->Rsd[D1]->PDB_ResNumb,D1, + Chain[Cn2]->Rsd[A1]->PDB_ResNumb,A1, + Chain[Cn2]->Rsd[D2]->PDB_ResNumb,D2, + Chain[Cn1]->Rsd[A2]->PDB_ResNumb,A2); + else + fprintf(stdout,"%3s(%3d) %3s(%3d) %3s(%3d) %3s(%3d)", + Chain[Cn2]->Rsd[D1]->PDB_ResNumb,D1, + Chain[Cn1]->Rsd[A1]->PDB_ResNumb,A1, + Chain[Cn1]->Rsd[D2]->PDB_ResNumb,D2, + Chain[Cn2]->Rsd[A2]->PDB_ResNumb,A2); + + if( Pat[i]->Nei1 != NULL ) { + D1 = Pat[i]->Nei1->Hb1->Dnr->D_Res; + A1 = Pat[i]->Nei1->Hb1->Acc->A_Res; + D2 = Pat[i]->Nei1->Hb2->Dnr->D_Res; + A2 = Pat[i]->Nei1->Hb2->Acc->A_Res; + + fprintf(stdout," N1 %c %c ", + Pat[i]->Nei1->Hb1->Dnr->Chain->Id,Pat[i]->Nei1->Hb2->Dnr->Chain->Id); + if( Pat[i]->Nei1->Hb1->Dnr->Chain->Id == Chain[Cn1]->Id ) + fprintf(stdout,"%3s(%3d) %3s(%3d) %3s(%3d) %3s(%3d) ", + Chain[Cn1]->Rsd[D1]->PDB_ResNumb,D1, + Chain[Cn2]->Rsd[A1]->PDB_ResNumb,A1, + Chain[Cn2]->Rsd[D2]->PDB_ResNumb,D2, + Chain[Cn1]->Rsd[A2]->PDB_ResNumb,A2); + else + fprintf(stdout,"%3s(%3d) %3s(%3d) %3s(%3d) %3s(%3d) ", + Chain[Cn2]->Rsd[D1]->PDB_ResNumb,D1, + Chain[Cn1]->Rsd[A1]->PDB_ResNumb,A1, + Chain[Cn1]->Rsd[D2]->PDB_ResNumb,D2, + Chain[Cn2]->Rsd[A2]->PDB_ResNumb,A2); + } + + if( Pat[i]->Nei2 != NULL ) { + D1 = Pat[i]->Nei2->Hb1->Dnr->D_Res; + A1 = Pat[i]->Nei2->Hb1->Acc->A_Res; + D2 = Pat[i]->Nei2->Hb2->Dnr->D_Res; + A2 = Pat[i]->Nei2->Hb2->Acc->A_Res; + fprintf(stdout," N2 %c %c ", + Pat[i]->Nei2->Hb1->Dnr->Chain->Id,Pat[i]->Nei2->Hb2->Dnr->Chain->Id); + if( Pat[i]->Nei2->Hb1->Dnr->Chain->Id == Chain[Cn1]->Id ) + fprintf(stdout,"%3s(%3d) %3s(%3d) %3s(%3d) %3s(%3d) ", + Chain[Cn1]->Rsd[D1]->PDB_ResNumb,D1, + Chain[Cn2]->Rsd[A1]->PDB_ResNumb,A1, + Chain[Cn2]->Rsd[D2]->PDB_ResNumb,D2, + Chain[Cn1]->Rsd[A2]->PDB_ResNumb,A2); + else + fprintf(stdout,"%3s(%3d) %3s(%3d) %3s(%3d) %3s(%3d) ", + Chain[Cn2]->Rsd[D1]->PDB_ResNumb,D1, + Chain[Cn1]->Rsd[A1]->PDB_ResNumb,A1, + Chain[Cn1]->Rsd[D2]->PDB_ResNumb,D2, + Chain[Cn2]->Rsd[A2]->PDB_ResNumb,A2); + } + fprintf(stdout,"\n"); + } + +} + + +void Bridge(char *Asn1, char *Asn2, CHAIN **Chain, int Cn1, int Cn2, PATTERN **Pat, int NPat) +{ + + register int i; + int B_Res; + + for( i=0; iNei1 != NULL || Pat[i]->Nei2 != NULL ) continue; + + if( !strcmp(Pat[i]->Type,"1331") && + ( Cn1 != Cn2 || abs(Pat[i]->Hb1->Dnr->D_Res-Pat[i]->Hb1->Acc->A_Res) >= 3 ) ) { + + if( Pat[i]->Hb1->Dnr->Chain->Id == Chain[Cn1]->Id ) { + if( Asn1[Pat[i]->Hb1->Dnr->D_Res] == 'C' ) + Asn1[Pat[i]->Hb1->Dnr->D_Res] = 'B'; + if( Asn2[Pat[i]->Hb1->Acc->A_Res] == 'C' ) + Asn2[Pat[i]->Hb1->Acc->A_Res] = 'B'; + } + else { + if( Asn2[Pat[i]->Hb1->Dnr->D_Res] == 'C' ) + Asn2[Pat[i]->Hb1->Dnr->D_Res] = 'B'; + if( Asn1[Pat[i]->Hb1->Acc->A_Res] == 'C' ) + Asn1[Pat[i]->Hb1->Acc->A_Res] = 'B'; + } + + } + else + if( !strcmp(Pat[i]->Type,"3124") && + ( Cn1 != Cn2 || + (abs(Pat[i]->Hb1->Dnr->D_Res-Pat[i]->Hb1->Acc->A_Res) >= 2 && + abs(Pat[i]->Hb2->Dnr->D_Res-Pat[i]->Hb2->Acc->A_Res) >= 2 ) ) ) { + + if( Pat[i]->Hb1->Dnr->Chain->Id == Chain[Cn1]->Id ) { + + if( Pat[i]->Hb1->Dnr->D_Res > Pat[i]->Hb2->Acc->A_Res ) + B_Res = Pat[i]->Hb1->Dnr->D_Res-1; + else + B_Res = Pat[i]->Hb1->Dnr->D_Res+1; + + if( Asn1[B_Res] == 'C' ) + Asn1[B_Res] = 'B'; + + if( Pat[i]->Hb2->Dnr->D_Res > Pat[i]->Hb1->Acc->A_Res ) + B_Res = Pat[i]->Hb2->Dnr->D_Res-1; + else + B_Res = Pat[i]->Hb2->Dnr->D_Res+1; + + if( Asn2[B_Res] == 'C' ) + Asn2[B_Res] = 'B'; + } + else { + if( Pat[i]->Hb1->Dnr->D_Res > Pat[i]->Hb2->Acc->A_Res ) + B_Res = Pat[i]->Hb1->Dnr->D_Res-1; + else + B_Res = Pat[i]->Hb1->Dnr->D_Res+1; + + if( Asn2[B_Res] == 'C' ) + Asn2[B_Res] = 'B'; + + if( Pat[i]->Hb2->Dnr->D_Res > Pat[i]->Hb1->Acc->A_Res ) + B_Res = Pat[i]->Hb2->Dnr->D_Res-1; + else + B_Res = Pat[i]->Hb2->Dnr->D_Res+1; + + if( Asn1[B_Res] == 'C' ) + Asn1[B_Res] = 'B'; + } + } + else + if( ( ( !strcmp(Pat[i]->Type,"3123") || !strcmp(Pat[i]->Type,"1341") ) && + ( Cn1 != Cn2 || + (abs(Pat[i]->Hb1->Dnr->D_Res-Pat[i]->Hb1->Acc->A_Res) > 3 && + abs(Pat[i]->Hb2->Dnr->D_Res-Pat[i]->Hb2->Acc->A_Res) > 3 ) ) ) ) { + + if( Pat[i]->Hb1->Dnr->Chain->Id == Chain[Cn1]->Id ) { + + if( Pat[i]->Hb1->Dnr->D_Res == Pat[i]->Hb2->Acc->A_Res ) { + + if( Asn1[Pat[i]->Hb1->Dnr->D_Res] == 'C' ) + Asn1[Pat[i]->Hb1->Dnr->D_Res] = 'B'; + + if( Pat[i]->Hb2->Dnr->D_Res > Pat[i]->Hb1->Acc->A_Res ) + B_Res = Pat[i]->Hb2->Dnr->D_Res-1; + else + B_Res = Pat[i]->Hb2->Dnr->D_Res+1; + + if( Asn2[B_Res] == 'C' ) + Asn2[B_Res] = 'B'; + } + else { + if( Pat[i]->Hb2->Dnr->D_Res == Pat[i]->Hb1->Acc->A_Res ) + + if( Asn2[Pat[i]->Hb2->Dnr->D_Res] == 'C' ) + Asn2[Pat[i]->Hb2->Dnr->D_Res] = 'B'; + + if( Pat[i]->Hb1->Dnr->D_Res > Pat[i]->Hb2->Acc->A_Res ) + B_Res = Pat[i]->Hb1->Dnr->D_Res-1; + else + B_Res = Pat[i]->Hb1->Dnr->D_Res+1; + + if( Asn1[B_Res] == 'C' ) + Asn1[B_Res] = 'B'; + } + } + } + else + if( ( !strcmp(Pat[i]->Type,"13B1") || !strcmp(Pat[i]->Type,"133A") ) && + ( Cn1 != Cn2 || + (abs(Pat[i]->Hb1->Dnr->D_Res-Pat[i]->Hb1->Acc->A_Res) > 4 && + abs(Pat[i]->Hb2->Dnr->D_Res-Pat[i]->Hb2->Acc->A_Res) > 4 ) ) ) { + + if( Pat[i]->Hb1->Dnr->Chain->Id == Chain[Cn1]->Id ) { + + if( Pat[i]->Hb1->Dnr->D_Res == Pat[i]->Hb2->Acc->A_Res ) { + + if( Asn1[Pat[i]->Hb1->Dnr->D_Res] == 'C' ) + Asn1[Pat[i]->Hb1->Dnr->D_Res] = 'B'; + + if( Pat[i]->Hb2->Dnr->D_Res > Pat[i]->Hb1->Acc->A_Res ) + B_Res = Pat[i]->Hb2->Dnr->D_Res-1; + else + B_Res = Pat[i]->Hb2->Dnr->D_Res+1; + + if( Asn2[B_Res] == 'C' ) + Asn2[B_Res] = 'B'; + } + else { + if( Pat[i]->Hb2->Dnr->D_Res == Pat[i]->Hb1->Acc->A_Res ) + + if( Asn2[Pat[i]->Hb2->Dnr->D_Res] == 'C' ) + Asn2[Pat[i]->Hb2->Dnr->D_Res] = 'b'; + + if( Pat[i]->Hb1->Dnr->D_Res > Pat[i]->Hb2->Acc->A_Res ) + B_Res = Pat[i]->Hb1->Dnr->D_Res-1; + else + B_Res = Pat[i]->Hb1->Dnr->D_Res+1; + + if( Asn1[B_Res] == 'C' ) + Asn1[B_Res] = 'b'; + } + } + } + + } +} + + + + + + + + + + + + + + + diff --git a/splitstr.c b/splitstr.c new file mode 100644 index 0000000..e69a2a9 --- /dev/null +++ b/splitstr.c @@ -0,0 +1,37 @@ +/* Split a char string into text fields */ + +#include "stride.h" + +int SplitString(char *Buffer, char **Fields, int MaxField) +{ + int FieldCnt, SymbCnt, FieldFlag, BuffLen; + static char LocalBuffer[BUFSZ]; + + + FieldCnt =0; FieldFlag = 0; + BuffLen = (int)strlen(Buffer) - 1; + + strcpy(LocalBuffer,Buffer); + + for(SymbCnt=0; SymbCntNRes; Res1++ ) { + if( strcmp(Chain[Cn1]->Rsd[Res1]->ResType,"CYS") ) + continue; + for( Cn2=Cn1; Cn2NRes; Res2++ ) { + if( strcmp(Chain[Cn2]->Rsd[Res2]->ResType,"CYS") ) + continue; + + if( !ExistSSBond(Chain,NChain,Cn1,Cn2, + Chain[Cn1]->Rsd[Res1]->PDB_ResNumb, + Chain[Cn2]->Rsd[Res2]->PDB_ResNumb) && + FindAtom(Chain[Cn1],Res1,"SG",&S1) && FindAtom(Chain[Cn2],Res2,"SG",&S2) && + Dist(Chain[Cn1]->Rsd[Res1]->Coord[S1], + Chain[Cn2]->Rsd[Res2]->Coord[S2]) <= SSDIST ) { + Bn = Chain[0]->NBond; + Chain[0]->SSbond[Bn] = (SSBOND *)ckalloc(sizeof(SSBOND)); + strcpy(Chain[0]->SSbond[Bn]->PDB_ResNumb1,Chain[Cn1]->Rsd[Res1]->PDB_ResNumb); + strcpy(Chain[0]->SSbond[Bn]->PDB_ResNumb2,Chain[Cn2]->Rsd[Res2]->PDB_ResNumb); + Chain[0]->SSbond[Bn]->ChainId1 = Chain[Cn1]->Id; + Chain[0]->SSbond[Bn]->ChainId2 = Chain[Cn2]->Id; + Chain[0]->SSbond[Bn]->AsnSource = Stride; + Chain[0]->NBond++; + Cnt++; + } + } + } + + return(Cnt); +} + +BOOLEAN ExistSSBond(CHAIN **Chain,int NChain, int Cn1,int Cn2,char *Res1,char *Res2) +{ + + register int i; + SSBOND *ptr; + + for( i=0; iNBond; i++ ) { + ptr = Chain[0]->SSbond[i]; + if( ( !strcmp(Res1,ptr->PDB_ResNumb1) && + !strcmp(Res2,ptr->PDB_ResNumb2) && + FindChain(Chain,NChain,ptr->ChainId1) == Cn1 && + FindChain(Chain,NChain,ptr->ChainId2) == Cn2 ) || + ( !strcmp(Res2,ptr->PDB_ResNumb1) && + !strcmp(Res1,ptr->PDB_ResNumb2) && + FindChain(Chain,NChain,ptr->ChainId1) == Cn2 && + FindChain(Chain,NChain,ptr->ChainId2) == Cn1 ) ) + return(SUCCESS); + } + + return(FAILURE); +} diff --git a/stred.c b/stred.c new file mode 100644 index 0000000..4d40c33 --- /dev/null +++ b/stred.c @@ -0,0 +1,40 @@ +int Replace(char *String, char From, char To) +{ + + int Replaced=0; + + if( From == '\0' ) + return(Replaced); + + for( ; *String != '\0'; String++ ) + if( *String == From ) { + *String = To; + Replaced++; + } + + return(Replaced); +} + +int Delete(char *String, char From) +{ + + int Deleted = 0; + char *c; + + if( From == '\0' ) + return(Deleted); + + for( ; *String != '\0'; String++ ) + if( *String == From ) { + c = String; + for( ;; c++ ) { + *c = *(c+1); + if( *c == '\0' ) + break; + } + Deleted++; + String--; + } + return(Deleted); +} + diff --git a/stride.c b/stride.c new file mode 100644 index 0000000..5186d2b --- /dev/null +++ b/stride.c @@ -0,0 +1,343 @@ +#include "stride.h" + +/* #include */ /* For Macintosh only, see readme.mac */ + +int main(int argc, char **argv) +{ + + CHAIN **Chain; + HBOND **HBond; + COMMAND *Cmd; + int Cn, NChain=0, NHBond=0, ValidChain=0; + float **PhiPsiMapHelix, **PhiPsiMapSheet; + register int i; + + /* argc = ccommand(&argv); */ /* For Macintosh only, see readme.mac */ + + + + Chain = (CHAIN **)ckalloc(MAX_CHAIN*sizeof(CHAIN *)); + HBond = (HBOND **)ckalloc(MAXHYDRBOND*sizeof(HBOND *)); + Cmd = (COMMAND *)ckalloc(sizeof(COMMAND)); + + ProcessStrideOptions(argv,argc,Cmd); + + if( !ReadPDBFile(Chain,&NChain,Cmd) || !NChain ) + die("Error reading PDB file %s\n",Cmd->InputFile); + + for( Cn=0; CnStringent ) + * exit(0); + */ + if( !ValidChain ) + die("No valid chain in %s\n",Chain[0]->File); + + if( Cmd->BrookhavenAsn ) + GetPdbAsn(Chain,NChain); + + if( Cmd->DsspAsn ) + GetDsspAsn(Chain,NChain,Cmd); + + BackboneAngles(Chain,NChain); + + if( Cmd->OutSeq ) + OutSeq(Chain,NChain,Cmd); + + if( Cmd->ContactOrder ) + ContactOrder(Chain,NChain,Cmd); + + if( Cmd->ContactMap ) + ContactMap(Chain,NChain,Cmd); + + if( !strlen(Cmd->MapFileHelix) ) + PhiPsiMapHelix = DefaultHelixMap(Cmd); + else + ReadPhiPsiMap(Cmd->MapFileHelix,&PhiPsiMapHelix,Cmd); + + if( !strlen(Cmd->MapFileSheet) ) + PhiPsiMapSheet = DefaultSheetMap(Cmd); + else + ReadPhiPsiMap(Cmd->MapFileSheet,&PhiPsiMapSheet,Cmd); + + for( Cn=0; CnInputFile); + + NoDoubleHBond(HBond,NHBond); + + DiscrPhiPsi(Chain,NChain,Cmd); + + if(Cmd->ExposedArea) + Area(Chain,NChain,Cmd); + + for( Cn=0; CnValid ) { + + Helix(Chain,Cn,HBond,Cmd,PhiPsiMapHelix); + + for( i=0; iValid ) + Sheet(Chain,Cn,i,HBond,Cmd,PhiPsiMapSheet); + + BetaTurn(Chain,Cn); + GammaTurn(Chain,Cn,HBond); + + } + } + + Report(Chain,NChain,HBond,Cmd); + + if( Cmd->MolScript ) + MolScript(Chain,NChain,Cmd); + + for( i=0; iMolScriptFile,List[i]+2); + Cmd->MolScript = YES; + } + else if( OPTION == 'O' ) Cmd->ReportSummaryOnly = YES; + else if( OPTION == 'H' ) Cmd->ReportBonds = YES; + else if( OPTION == 'R' ) strcpy(Cmd->Active,List[i]+2); + else if( OPTION == 'C' ) strcpy(Cmd->Processed,List[i]+2); + else if( OPTION == 'F' ) strcpy(Cmd->OutFile,List[i]+2); + else if( OPTION == 'Q' ) { + strcpy(Cmd->SeqFile,List[i]+2); + Cmd->OutSeq = YES; + } + /*********************** Process private options ************************/ + else if( OPTION == 'I' && Password ) Cmd->Info = YES; + else if( OPTION == 'Z' && Password ) Cmd->Measure = YES; + else if( OPTION == 'K' && Password ) Cmd->ContactOrder = YES; + else if( OPTION == 'W' && Password ) Cmd->ContactMap = YES; + else if( OPTION == 'X' && Password ) strcpy(Cmd->FirstResidue,List[i]+2); + else if( OPTION == 'Y' && Password ) strcpy(Cmd->LastResidue,List[i]+2); + else if( OPTION == 'D' && Password ) { + strcpy(Cmd->DsspFile,List[i]+2); + Cmd->DsspAsn = YES; + } + else if( OPTION == 'B' && Password ) Cmd->BrookhavenAsn = YES; + else + if(OPTION == 'P'&& Password ) { + if( toupper(*(List[i]+2)) == 'H' ) + strcpy(Cmd->MapFileHelix,List[i]+3); + else + if( toupper(*(List[i]+2)) == 'E' ) + strcpy(Cmd->MapFileSheet,List[i]+3); + else + PrintStrideHelp(Cmd); + } + else + if( OPTION == 'T' && Password ) { + if( toupper(*(List[i]+2)) == 'H' ) { + if( toupper(*(List[i]+3)) == 'A' ) + Cmd->Treshold_H1 = atof(List[i]+4); + else + if( toupper(*(List[i]+3)) == 'C' ) + Cmd->Treshold_H3 = atof(List[i]+4); + else + if( toupper(*(List[i]+3)) == 'D' ) + Cmd->Treshold_H4 = atof(List[i]+4); + else + PrintStrideHelp(Cmd); + } + else + if( toupper(*(List[i]+2)) == 'E' ) { + if( toupper(*(List[i]+3)) == 'A' ) + Cmd->Treshold_E1 = atof(List[i]+4); + else + if( toupper(*(List[i]+3)) == 'B' ) + Cmd->Treshold_E2 = atof(List[i]+4); + else + if( toupper(*(List[i]+3)) == 'C' ) + Cmd->Treshold_E3 = atof(List[i]+4); + else + if( toupper(*(List[i]+3)) == 'D' ) + Cmd->Treshold_E4 = atof(List[i]+4); + else + PrintStrideHelp(Cmd); + } + } + else if( OPTION == 'S' && Password ) { + Cmd->Stringent = YES; + if( (int)strlen(List[i]+2) > MAXCONDITIONS-1 ) + PrintStrideHelp(Cmd); + strcpy(Cmd->Cond,List[i]+2); + } + else if( OPTION == 'L' && Password ) { + if( toupper(*(List[i]+2)) == 'L' ) Cmd->MaxLength = atoi(List[i]+3); + if( toupper(*(List[i]+2)) == 'G' ) Cmd->MinLength = atoi(List[i]+3); + } + else if( OPTION == 'U' && Password ) { + if( toupper(*(List[i]+2)) == 'L' ) Cmd->MaxResolution = atof(List[i]+3); + if( toupper(*(List[i]+2)) == 'G' ) Cmd->MinResolution = atof(List[i]+3); + } + else + if( OPTION != '$' ) + PrintStrideHelp(Cmd); + } + else { + strcpy(Cmd->InputFile,List[i]); + InpFile++; + } + } + + if( InpFile > 1 ) { + fprintf(stderr,"\nOnly one input file is allowed\n"); + PrintStrideHelp(Cmd); + } + else + if( !InpFile ) { + fprintf(stderr,"\nYou must specify input file \n"); + PrintStrideHelp(Cmd); + } + + Cmd->NActive = (int)strlen(Cmd->Active); + Cmd->NProcessed = (int)strlen(Cmd->Processed); + + if( Cmd->Measure ) { + Cmd->BrookhavenAsn = YES; + Cmd->DsspAsn = YES; + } +} + + +void PrintStrideHelp(COMMAND *Cmd) +{ + + fprintf(stderr,"\nAction: secondary structure assignment\n"); + fprintf(stderr,"Usage: stride [Options] InputFile [ > file ]\n"); + fprintf(stderr,"Options: \n"); + fprintf(stderr," -fFile Output file\n"); + fprintf(stderr," -mFile MolScript file\n"); + fprintf(stderr," -o Report secondary structure summary Only\n"); + fprintf(stderr," -h Report Hydrogen bonds\n"); + fprintf(stderr," -rId1Id2.. Read only chains Id1, Id2 ...\n"); + fprintf(stderr," -cId1Id2.. Process only Chains Id1, Id2 ...\n"); + fprintf(stderr," -q[File] Generate SeQuence file in FASTA format and die\n"); + fprintf(stderr,"\nOptions are position and case insensitive\n"); + + /*************** Private options - not for general use ****************/ + if( Cmd->Info ) { + fprintf(stderr," -phFile PhiPsiMap file for alpha helix\n"); + fprintf(stderr," -peFile PhiPsiMap file for beta-sheet\n"); + fprintf(stderr," -pgFile PhiPsiMap file for 3-1 helix\n"); + fprintf(stderr," -tha treshold (Ener*Conf*Conf) for H\n"); + fprintf(stderr," -thc treshold (Conf) for H\n"); + fprintf(stderr," -thd treshold (Conf) for H\n"); + fprintf(stderr," -tea treshold (Ener*Conf*Conf) for E\n"); + fprintf(stderr," -teb treshold (Conf) for E\n"); + fprintf(stderr," -dFile Dssp file\n"); + fprintf(stderr," -b Include Brookhaven assignment\n"); + fprintf(stderr," -i Print detailed information\n"); + fprintf(stderr," -llNumber Sequence Length less then Number (with -s)\n"); + fprintf(stderr," -lgNumber Sequence Length greater then Number (with -s)\n"); + fprintf(stderr," -ulNumber ResolUtion less (better) then Number (with -s)\n"); + fprintf(stderr," -ugNumber ResolUtion greater (worse) then Number (with -s)\n"); + fprintf(stderr," -s[xcnmapd] Stringent: discard wrong or suspisious PDB files \n"); + fprintf(stderr," -x Process X-Ray structures\n"); + fprintf(stderr," -n Process NMR structures\n"); + fprintf(stderr," -m Process Model structures\n"); + fprintf(stderr," -c Exlude structures with only Calpha atoms\n"); + fprintf(stderr," -d Exculde structures with automatic secondary structure assignment\n"); + fprintf(stderr," -a Exclude structures without secondary structure assignment\n"); + fprintf(stderr," -p Exlude structures that are not published or in press\n"); + fprintf(stderr," -z Measure differences with PDB and DSSP\n"); + + } + + exit(0); + +} + +void DefaultCmd(COMMAND *Cmd) +{ + + Cmd->SideChainHBond = NO; + Cmd->MainChainHBond = YES; + Cmd->MainChainPolarInt = YES; + Cmd->Published = NO; + Cmd->DsspAssigned = NO; + Cmd->UseResolution = NO; + Cmd->Info = NO; + Cmd->Truncate = YES; + Cmd->ExposedArea = YES; + Cmd->ReportSummaryOnly = NO; + Cmd->ReportBonds = NO; + Cmd->BrookhavenAsn = NO; + Cmd->DsspAsn = NO; + Cmd->MolScript = NO; + Cmd->OutSeq = NO; + Cmd->Stringent = NO; + Cmd->Measure = NO; + + Cmd->EnergyType = 'G'; + + Cmd->DistCutOff = 6.0; + Cmd->PhiPsiStep = 0.0; + + Cmd->C1_H = -1.0; + Cmd->C2_H = 1.0; + Cmd->C1_E = -0.2; + Cmd->C2_E = 0.2; + + Cmd->Treshold_H1 = -230.0; + Cmd->Treshold_H3 = 0.12; + Cmd->Treshold_H4 = 0.06; + Cmd->Treshold_E1 = -240.0; + Cmd->Treshold_E2 = -310.0; + + Cmd->MinResolution = 0.1; + Cmd->MaxResolution = 100.0; + + Cmd->MinLength = 0; + Cmd->MaxLength = MAX_RES; + + Cmd->NPixel = 0; + Cmd->NActive = 0; + Cmd->NProcessed = 0; + + strcpy(Cmd->FirstResidue,""); + strcpy(Cmd->LastResidue,""); + + strcpy(Cmd->MapFileHelix,""); + strcpy(Cmd->MapFileSheet,""); + strcpy(Cmd->OutFile,""); + strcpy(Cmd->Active,""); + strcpy(Cmd->Processed,""); + strcpy(Cmd->Cond,""); + + +} diff --git a/stride.h b/stride.h new file mode 100644 index 0000000..93929b0 --- /dev/null +++ b/stride.h @@ -0,0 +1,311 @@ +#include +#include +#include +#include +#include +#include + +#define Pi 3.1415927 +#define Eps 0.000001 +#define Minimum(x,y) ((x)<(y) ? x : y) +#define Maximum(x,y) ((x)<(y) ? y : x) +#define Sign(x) ((x)<0 ? -1 : 1) +#define IN(x, target, range) ( (x >= (target - range)) && (x <= (target + range)) ) +#define RAD(x) (x)*Pi/180.0 +#define DEG(x) (x)*180.0/Pi +#define RADDEG 57.2958 +#define BREAKDIST 2.5 +#define SSDIST 3.0 + +#define SUCCESS 1 +#define FAILURE 0 +#define YES 1 +#define NO 0 +#define ERR -1 + +#define BUFSZ 1024 +#define MAX_FIELD 50 + +#define MAX_AtomType 200 +#define MAX_ResType 50 +#define MAXNONSTAND 4.0 +#define MAX_CHAIN 100 +#define MAX_RES 20000 +#define MAX_HETRES 20000 +#define MAX_HET 200 +#define MAX_HELIX 500 +#define MAX_SHEET 500 +#define MAX_STRAND_IN_SHEET 20 +#define MAX_TURN 300 +#define MAX_BOND 100 +#define MAX_ASSIGN 500 +#define MAX_INFO 1000 +#define MAX_AT_IN_RES 75 +#define MAX_AT_IN_HETERORES 200 +#define MAXRESDNR 6 +#define MAXRESACC 6 + +#define RES_FIELD 6 +#define AT_FIELD 5 + +#define MAX_X 180.000 +#define MAX_Y 180.000 +#define MAX_Z 180.000 +#define MIN_X -100.000 +#define MIN_Y -100.000 +#define MIN_Z -100.000 +#define MAX_Occupancy 1.00 +#define MIN_Occupancy 0.00 +#define MAX_TempFactor 1000.00 +#define MIN_TempFactor 0.00 + +#define OUTPUTWIDTH 80 +#define MAXCONDITIONS 20 + +#define MAXHYDRBOND 50000 +#define MAXDONOR MAX_RES +#define MAXACCEPTOR MAX_RES + +#define MINPHIPSI -180.0 +#define MAXPHIPSI 180.0 +#define DEFNUMPIXEL 18 + +#define DIST_N_H 1.0 +#define RmGRID 3.0 +#define EmGRID -2.8 +#define CGRID -3.0*EmGRID*pow(RmGRID,8.0) +#define DGRID -4.0*EmGRID*pow(RmGRID,6.0) +#define K1GRID 0.9/pow(cos(RAD(110.0)),6.0) +#define K2GRID pow(cos(RAD(110.0)),2.0) + +#define MINACCANG_SP2 90.0 +#define MAXACCANG_SP2 180.0 +#define MINACCANG_SP3 60.0 +#define MAXACCANG_SP3 180.0 +#define MINDONANG_SP2 90.0 +#define MAXDONANG_SP2 180.0 +#define MINDONANG_SP3 90.0 +#define MAXDONANG_SP3 180.0 +#define ACCDONANG 60.0 +#define DONACCANG 90.0 + +#define DSSPPATH "/data/dssp/" + +#define NAcd 20 + +enum ASNSOURCE {Stride, Pdb, Dssp}; +enum METHOD {XRay, NMR, Model}; +enum HYBRID {Nsp2, Nsp3, Osp2, Osp3, Ssp3}; +enum GROUP {Peptide, Trp, Asn, Gln, Arg, His, Lys, Ser, Thr, Tyr, Asp, Glu, Met, Cys}; +enum HBONDTYPE {MM, MS, SM, SS }; + +typedef char BUFFER[BUFSZ+1]; + +typedef int BOOLEAN; + +#define MAX_FILE 500 + +typedef struct { + char *FileName[MAX_FILE]; + char *ChainId[MAX_FILE]; + } CHAINLIST; + +typedef struct { + float Phi, Psi, Omega; + int PhiZn, PsiZn; + float Solv, DsspSolv; + char Asn, PdbAsn, DsspAsn; + } PROPERTY; + +typedef struct { + int HBondDnr[MAXRESDNR]; + int HBondAcc[MAXRESACC]; + int NBondDnr, NBondAcc; + BOOLEAN InterchainHBonds; + } INVOLVED; + +typedef struct { + int NAtom; + char PDB_ResNumb[RES_FIELD]; + char ResType[RES_FIELD]; + char AtomType[MAX_AT_IN_RES][AT_FIELD]; + float Coord[MAX_AT_IN_RES][3]; + float Occupancy[MAX_AT_IN_RES]; + float TempFactor[MAX_AT_IN_RES]; + PROPERTY *Prop; + INVOLVED *Inv; + } RESIDUE; + +typedef struct { + int NAtom; + char PDB_ResNumb[RES_FIELD]; + char ResType[RES_FIELD]; + char AtomType[MAX_AT_IN_HETERORES][AT_FIELD]; + char Mendeleev[MAX_AT_IN_HETERORES]; + float Coord[MAX_AT_IN_HETERORES][3]; + float Occupancy[MAX_AT_IN_HETERORES]; + float TempFactor[MAX_AT_IN_HETERORES]; + } HETERORESIDUE; + +typedef struct { + char HetId[4]; + char PDB_ResNumb[RES_FIELD]; + char InsCode; + int AtomNumb; + } HET; + +typedef struct { + char Res1[RES_FIELD]; + char Res2[RES_FIELD]; + char PDB_ResNumb1[RES_FIELD], PDB_ResNumb2[RES_FIELD]; + char InsCode1, InsCode2; + int Class; + } HELIX; + +typedef struct { + int NStrand; + char SheetId[RES_FIELD]; + char ResType1[MAX_STRAND_IN_SHEET][RES_FIELD]; + char ResType2[MAX_STRAND_IN_SHEET][RES_FIELD]; + char PDB_ResNumb1[MAX_STRAND_IN_SHEET][RES_FIELD]; + char PDB_ResNumb2[MAX_STRAND_IN_SHEET][RES_FIELD]; + char InsCode1[MAX_STRAND_IN_SHEET]; + char InsCode2[MAX_STRAND_IN_SHEET]; + int Sence[MAX_STRAND_IN_SHEET]; + int RegYN[MAX_STRAND_IN_SHEET]; + char AtomNameReg1[MAX_STRAND_IN_SHEET][AT_FIELD]; + char AtomNameReg2[MAX_STRAND_IN_SHEET][AT_FIELD]; + char ResTypeReg1[MAX_STRAND_IN_SHEET][RES_FIELD]; + char ResTypeReg2[MAX_STRAND_IN_SHEET][RES_FIELD]; + char PDB_ResNumbReg1[MAX_STRAND_IN_SHEET][RES_FIELD]; + char PDB_ResNumbReg2[MAX_STRAND_IN_SHEET][RES_FIELD]; + char InsCodeReg1[MAX_STRAND_IN_SHEET]; + char InsCodeReg2[MAX_STRAND_IN_SHEET]; + } SHEET; + +typedef struct { + char Res1[RES_FIELD]; + char Res2[RES_FIELD]; + char PDB_ResNumb1[RES_FIELD], PDB_ResNumb2[RES_FIELD]; + char InsCode1, InsCode2; + char TurnType; + } TURN; + +typedef struct { + char PDB_ResNumb1[RES_FIELD], PDB_ResNumb2[RES_FIELD]; + char InsCode1, InsCode2; + char ChainId1, ChainId2; + enum ASNSOURCE AsnSource; + } SSBOND; + +typedef struct { + int NRes, NHetRes, NonStandRes, Ter; + int NHet, NAtom, NonStandAtom, NHelix, NSheet; + int NTurn, NAssignedTurn, NBond, NHydrBond, NHydrBondInterchain, NHydrBondTotal, NInfo; + char Id, *File; + float Resolution; + enum METHOD Method; + BOOLEAN Valid, Published, DsspAssigned; + + RESIDUE **Rsd; + HETERORESIDUE **HetRsd; + HET **Het; + HELIX **Helix; + SHEET **Sheet; + TURN **Turn; + TURN **AssignedTurn; + SSBOND **SSbond; + char **Info; + char PdbIdent[5]; + + } CHAIN; + + +typedef struct { + CHAIN *Chain; + int D_Res, DD_Res, DDI_Res; + int D_At, DD_At, DDI_At, H; + enum HYBRID Hybrid; + enum GROUP Group; + float HB_Radius; + } DONOR; + + +typedef struct { + CHAIN *Chain; + int A_Res, AA_Res, AA2_Res; + int A_At, AA_At, AA2_At; + enum HYBRID Hybrid; + enum GROUP Group; + float HB_Radius; + } ACCEPTOR; + +typedef struct { + BUFFER InputFile, OutFile, SeqFile; + BUFFER MapFileHelix, MapFileSheet; + BUFFER MolScriptFile, DsspFile; + char EnergyType, Active[MAX_CHAIN+1]; + char Processed[MAX_CHAIN+1], Cond[MAXCONDITIONS]; + char FirstResidue[RES_FIELD], LastResidue[RES_FIELD]; + + int NPixel, NActive, NProcessed; + int MinLength, MaxLength; + + float PhiPsiStep, DistCutOff; + float Treshold_H1, Treshold_H2, Treshold_H3, Treshold_H4; + float Treshold_E1, Treshold_E2, Treshold_E3, Treshold_E4; + float MinResolution, MaxResolution; + float C1_H, C2_H, C1_E, C2_E; + + BOOLEAN SideChainHBond, MainChainHBond, MainChainPolarInt; + BOOLEAN Published, DsspAssigned, UseResolution, Info, Truncate; + BOOLEAN ExposedArea, ReportSummaryOnly, ReportBonds, BrookhavenAsn, DsspAsn; + BOOLEAN MolScript, OutSeq, Stringent, Measure, ContactOrder, ContactMap; + + /* Not used by STRIDE */ + BOOLEAN Shrink; + BUFFER CarteFile, MapFile, MathFile; + char AsnSource, Mode, SecStrType; + int FilterOrder; + int NStepA, NStepB, NStepC, NStepD; + float Treshold_From_A, Treshold_To_A, StepA; + float Treshold_From_B, Treshold_To_B, StepB; + float Treshold_From_C, Treshold_To_C, StepC; + float Treshold_From_D, Treshold_To_D, StepD; + + } COMMAND; + +typedef struct { + DONOR *Dnr; + ACCEPTOR *Acc; + BOOLEAN ExistPolarInter, ExistHydrBondRose, ExistHydrBondBaker; + float Energy, Er, Et, Ep, ti, to, p; + float AccDonDist, OHDist, AngNHO, AngCOH; + float AccAng, DonAng, AccDonAng, DonAccAng; + } HBOND; + +typedef struct PAT { + HBOND *Hb1, *Hb2; + struct PAT *Nei1, *Nei2; + BOOLEAN ExistPattern; + BUFFER Type; + } PATTERN; + +typedef struct { + BUFFER File; + char Id; + int NRes; + char **ResType; + char *SecondStr; + char **PDB_ResNumb; + float *Accessibility; + } DSSP; + +typedef struct { + int TP, TN, FP, FN; + float Corr, Perc; + } QUALITY; + +#include "protot.h" +#include "nsc.h" + diff --git a/strutil.c b/strutil.c new file mode 100644 index 0000000..93262b9 --- /dev/null +++ b/strutil.c @@ -0,0 +1,252 @@ +#include "stride.h" + +/************************************************************************* +** ** +** Find sequential residue number for a PDB residue number ** +** ** +** INPUT: *Chain Pointer to a protein chain ** +** *PdbN String containing PDB residue number ** +** ** +** OUTPUT: *SeqN Pointer to the sequential residue number ** +** ** +*************************************************************************/ +int PdbN2SeqN(CHAIN *Chain, char *PdbN, int *SeqN) +{ + + for( (*SeqN)=0; (*SeqN)NRes; (*SeqN)++ ) + if( !strcmp(Chain->Rsd[(*SeqN)]->PDB_ResNumb,PdbN) ) + return(SUCCESS); + + return(FAILURE); +} + +/************************************************************************* +** ** +** Find atom of specified type in a residue ** +** ** +** INPUT: *Chain Pointer to a protein chain ** +** ResNumb Number of residue in the protein chain ** +** *Atom String containing atom name ** +** ** +** OUTPUT: *AtNumb Pointer to the atom number in the residue ** +** ** +*************************************************************************/ +int FindAtom(CHAIN *Chain, int ResNumb, char *Atom, int *AtNumb) +{ + + for( (*AtNumb)=0; (*AtNumb)Rsd[ResNumb]->NAtom; (*AtNumb)++ ) + if( !strcmp(Atom,Chain->Rsd[ResNumb]->AtomType[(*AtNumb)]) ) + return(SUCCESS); + + *AtNumb = ERR; + return(FAILURE); +} + +/************************************************************************* +** ** +** Find beginning and end residues of each secondary structure element ** +** in a secondary structure assignment ** +** ** +** INPUT: *Asn One letter secondary structure assignment ** +** L Length of the protein chain ** +** SecondStr Secondary structure type ** +** ** +** OUTPUT: *(Bound)[2] Two dimensional array containing numbers of ** +** first and last residue of each secondary ** +** structure element ** +** ** +** RETURNS: Number of the Secondary structure elements ** +** ** +*************************************************************************/ +int Boundaries(char *Asn, int L, char SecondStr, int (*Bound)[2]) +{ + register int Res; + int NStr = 0, Flag = 0; + + for( Res=0; ResId == ChainId ) + return(i); + + return(ERR); +} + +BOOLEAN IsHydrogen(char *AtomName) +{ + + if( ( isdigit(AtomName[0]) && + ( AtomName[1] == 'H' || AtomName[1] == 'D' || + AtomName[1] == 'T' || AtomName[1] == 'Q' ) ) || + AtomName[0] == 'H' || AtomName[0] == 'D' || + AtomName[0] == 'T' || AtomName[0] == 'Q' ) + return(SUCCESS); + else + return(FAILURE); +} + +char *Translate(char Code) +{ + + static char *Dictionary[18] = { + "AlphaHelix","310Helix","PiHelix","Strand","Bridge","Coil","TurnI","TurnI'", + "TurnII","TurnII'","TurnVIa","TurnVIb","TurnVIII","TurnIV","GammaClassic", + "GammaInv","Turn","Unknown" }; + + switch(Code) { + case 'H': return(Dictionary[0]); + case 'G': return(Dictionary[1]); + case 'I': return(Dictionary[2]); + case 'E': return(Dictionary[3]); + case 'B': + case 'b': + return(Dictionary[4]); + case 'C': return(Dictionary[5]); + case '1': return(Dictionary[6]); + case '2': return(Dictionary[7]); + case '3': return(Dictionary[8]); + case '4': return(Dictionary[9]); + case '5': return(Dictionary[10]); + case '6': return(Dictionary[11]); + case '7': return(Dictionary[12]); + case '8': return(Dictionary[13]); + case '@': return(Dictionary[14]); + case '&': return(Dictionary[15]); + case 'T': return(Dictionary[16]); + default: return(Dictionary[17]); + } + +} + +char SpaceToDash(char Id) +{ + static char NewId; + + if( Id == ' ' ) + NewId = '-'; + else + NewId = Id; + + return(NewId); +} + +BOOLEAN ChInStr(char *String, char Char) +{ + + if( strchr(String,toupper(Char)) || + strchr(String,Char) || + strchr(String,tolower(Char)) ) + return(YES); + + return(NO); +} + +void ExtractAsn(CHAIN **Chain, int Cn, char *Asn) +{ + register int Res; + + for( Res=0; ResNRes; Res++ ) + Asn[Res] = Chain[Cn]->Rsd[Res]->Prop->Asn; +} + +void ExtractPdbAsn(CHAIN **Chain, int Cn, char *Asn) +{ + register int Res; + + for( Res=0; ResNRes; Res++ ) + Asn[Res] = Chain[Cn]->Rsd[Res]->Prop->PdbAsn; +} + +void ExtractDsspAsn(CHAIN **Chain, int Cn, char *Asn) +{ + register int Res; + + for( Res=0; ResNRes; Res++ ) + Asn[Res] = Chain[Cn]->Rsd[Res]->Prop->DsspAsn; +} + +BOOLEAN ExistsSecStr(CHAIN **Chain, int NChain) +{ + register int i, Cn; + + for( Cn=0; CnNRes; i++ ) + if( Chain[Cn]->Rsd[i]->Prop->Asn != 'C' ) + return(YES); + + return(NO); +} + + +/************************************************************************* +** ** +** Calculate the number of residues in helical or beta sheet state and ** +** what percent they constitute from the total number of residues in a ** +** protein chain ** +** ** +** INPUT: *Chain Pointer to a protein chain ** +** ** +** OUTPUT: *HelAlp Number of alpha-helical residues ** +** *HelPI Number of residues in pi-helices ** +** *Hel310 Number of residues in 3-10 helices ** +** *Sheet Number of residues in beta sheet ** +** ** +** RETURNS: Secondary structure content ** +** ** +*************************************************************************/ +float SecStrContent(CHAIN *Chain, int *HelAlp, int *HelPI, int *Hel310, int *Sheet, int *Turn) +{ + + int Res; + float Content = 0.0; + + *HelAlp = 0; *HelPI = 0; *Hel310 = 0; *Sheet = 0; *Turn = 0; + + for( Res=0; ResNRes; Res++ ) { + switch( Chain->Rsd[Res]->Prop->PdbAsn ) { + case 'H' : (*HelAlp)++; + break; + case 'G' : (*Hel310)++; + break; + case 'I' : (*HelPI)++; + break; + case 'E' : (*Sheet)++; + break; + case 'T' : (*Turn)++; + break; + } + } + + Content = ( (float)( (*HelAlp)+(*HelPI)+(*Hel310)+(*Sheet)+(*Turn) ) )/(float)Chain->NRes; + + return(Content); +} + + diff --git a/thr2one.c b/thr2one.c new file mode 100644 index 0000000..2373e79 --- /dev/null +++ b/thr2one.c @@ -0,0 +1,30 @@ +#include +#include + +char ThreeToOne(char *Three) +{ + if( !strcmp(Three,"ALA") ) return('A'); + else if( !strcmp(Three,"ARG") ) return('R'); + else if( !strcmp(Three,"ASN") ) return('N'); + else if( !strcmp(Three,"ASP") ) return('D'); + else if( !strcmp(Three,"ASX") ) return('B'); + else if( !strcmp(Three,"CYS") ) return('C'); + else if( !strcmp(Three,"GLN") ) return('Q'); + else if( !strcmp(Three,"GLU") ) return('E'); + else if( !strcmp(Three,"GLX") ) return('Z'); + else if( !strcmp(Three,"GLY") ) return('G'); + else if( !strcmp(Three,"HIS") ) return('H'); + else if( !strcmp(Three,"ILE") ) return('I'); + else if( !strcmp(Three,"LEU") ) return('L'); + else if( !strcmp(Three,"LYS") ) return('K'); + else if( !strcmp(Three,"MET") ) return('M'); + else if( !strcmp(Three,"PRO") ) return('P'); + else if( !strcmp(Three,"PHE") ) return('F'); + else if( !strcmp(Three,"SER") ) return('S'); + else if( !strcmp(Three,"THR") ) return('T'); + else if( !strcmp(Three,"TRP") ) return('W'); + else if( !strcmp(Three,"TYR") ) return('Y'); + else if( !strcmp(Three,"VAL") ) return('V'); + else return('X'); +} + diff --git a/tolostr.c b/tolostr.c new file mode 100644 index 0000000..4718b07 --- /dev/null +++ b/tolostr.c @@ -0,0 +1,20 @@ +#include +#include +#include + +#define BUFSZ 1024 + +char *tolostr(char *InputString) +{ + register int i; + int Length; + static char OutputString[BUFSZ]; + + strcpy(OutputString,InputString); + + Length = (int)strlen(OutputString); + + for( i=0; iNRes-4; i++ ) { + + r = &Chain[Cn]->Rsd[i]; + + if( r[1]->Prop->Asn == 'H' || r[2]->Prop->Asn == 'H' || + r[1]->Prop->Asn == 'G' || r[2]->Prop->Asn == 'G' || + r[1]->Prop->Asn == 'I' || r[2]->Prop->Asn == 'G' || + !FindAtom(Chain[Cn],i,"CA",&CA1) || !FindAtom(Chain[Cn],i+3,"CA",&CA4) || + Dist(r[0]->Coord[CA1],r[3]->Coord[CA4]) > 7.0 ) + continue; + + Phi2 = r[1]->Prop->Phi; + Psi2 = r[1]->Prop->Psi; + Phi3 = r[2]->Prop->Phi; + Psi3 = r[2]->Prop->Psi; + + if( TurnCondition(Phi2,-60.0,Psi2,-30,Phi3,-90.0,Psi3,0,Range1,Range2) ) + TurnType = '1'; + else + if( TurnCondition(Phi2,60.0,Psi2,30,Phi3,90.0,Psi3,0,Range1,Range2) ) + TurnType = '2'; + else + if( TurnCondition(Phi2,-60.0,Psi2,120,Phi3,80.0,Psi3,0,Range1,Range2) ) + TurnType = '3'; + else + if( TurnCondition(Phi2,60.0,Psi2,-120,Phi3,-80.0,Psi3,0,Range1,Range2) ) + TurnType = '4'; + else + if( TurnCondition(Phi2,-60.0,Psi2,120,Phi3,-90.0,Psi3,0,Range1,Range2) ) + TurnType = '5'; + else + if( TurnCondition(Phi2,-120.0,Psi2,120,Phi3,-60.0,Psi3,0,Range1,Range2) ) + TurnType = '6'; + else + if( TurnCondition(Phi2,-60.0,Psi2,-30,Phi3,-120.0,Psi3,120,Range1,Range2) ) + TurnType = '7'; + else + TurnType = '8'; + + if( r[0]->Prop->Asn == 'C' ) + r[0]->Prop->Asn = 'T'; + + if( r[1]->Prop->Asn == 'C' ) + r[1]->Prop->Asn = 'T'; + + if( r[2]->Prop->Asn == 'C' ) + r[2]->Prop->Asn = 'T'; + + if( r[3]->Prop->Asn == 'C' ) + r[3]->Prop->Asn = 'T'; + + Tn = Chain[Cn]->NAssignedTurn; + Chain[Cn]->AssignedTurn[Tn] = (TURN *)ckalloc(sizeof(TURN)); + t = Chain[Cn]->AssignedTurn[Tn]; + strcpy(t->Res1,r[0]->ResType); + strcpy(t->Res2,r[3]->ResType); + strcpy(t->PDB_ResNumb1,r[0]->PDB_ResNumb); + strcpy(t->PDB_ResNumb2,r[3]->PDB_ResNumb); + t->TurnType = TurnType; + Chain[Cn]->NAssignedTurn++; + + } +} + + +void GammaTurn(CHAIN **Chain, int Cn, HBOND **HBond) +{ + + register int i; + RESIDUE **r; + TURN *t; + int Tn; + float Phi2, Psi2; + char TurnType, Asn; + + for( i=0; iNRes-2; i++ ) { + + r = &Chain[Cn]->Rsd[i-1]; + + Asn = r[2]->Prop->Asn; + + if( Asn == 'H' || Asn == 'T' || Asn == 'G' || Asn == 'I' || + FindBnd(HBond,r[3],r[1]) == ERR || + (i > 0 && FindBnd(HBond,r[3],r[0]) != ERR) || + (i < Chain[Cn]->NRes-3 && FindBnd(HBond,r[4],r[1]) != ERR) ) + continue; + + Phi2 = r[2]->Prop->Phi; + Psi2 = r[2]->Prop->Psi; + + if( Phi2 > 0.0 && Psi2 < 0.0 ) + TurnType = '@'; + else + if( Phi2 < 0.0 && Psi2 > 0.0 ) + TurnType = '&'; + else + continue; + + if( r[1]->Prop->Asn == 'C' ) + r[1]->Prop->Asn = 'T'; + + if( r[2]->Prop->Asn == 'C' ) + r[2]->Prop->Asn = 'T'; + + if( r[3]->Prop->Asn == 'C' ) + r[3]->Prop->Asn = 'T'; + + Tn = Chain[Cn]->NAssignedTurn; + Chain[Cn]->AssignedTurn[Tn] = (TURN *)ckalloc(sizeof(TURN)); + t = Chain[Cn]->AssignedTurn[Tn]; + strcpy(t->Res1,r[1]->ResType); + strcpy(t->Res2,r[3]->ResType); + strcpy(t->PDB_ResNumb1,r[1]->PDB_ResNumb); + strcpy(t->PDB_ResNumb2,r[3]->PDB_ResNumb); + t->TurnType = TurnType; + Chain[Cn]->NAssignedTurn++; + } +} + + +int TurnCondition(float Phi2,float Phi2S,float Psi2,float Psi2S, + float Phi3,float Phi3S,float Psi3,float Psi3S, + float Range1,float Range2) +{ + if((IN(Phi2,Phi2S,Range2)==YES && IN(Psi2,Psi2S,Range1)==YES && + IN(Phi3,Phi3S,Range1)==YES && IN(Psi3,Psi3S,Range1)==YES) + || + (IN(Phi2,Phi2S,Range1)==YES && IN(Psi2,Psi2S,Range2)==YES && + IN(Phi3,Phi3S,Range1)==YES && IN(Psi3,Psi3S,Range1)==YES) + || + (IN(Phi2,Phi2S,Range1)==YES && IN(Psi2,Psi2S,Range1)==YES && + IN(Phi3,Phi3S,Range2)==YES && IN(Psi3,Psi3S,Range1)==YES) + || + (IN(Phi2,Phi2S,Range1)==YES && IN(Psi2,Psi2S,Range1)==YES && + IN(Phi3,Phi3S,Range1)==YES && IN(Psi3,Psi3S,Range2)==YES) + ) + return(SUCCESS); + + return(FAILURE); +} + + +