commit 79d3138e97a2cbfc58516fe942622d223430a146 Author: josch Date: Wed Sep 18 16:12:31 2013 +0200 initial commit 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 0000000..69d5b19 Binary files /dev/null and b/core differ 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); +} + + +