PROGRAM PDB_DC c find amide and nucleotide chromophores in a file implicit none integer*4 nat,iag,ib,id,iy,iq,ith,iax,iap,iah, 1ia ,ia2,ia3,ia4,ia5,ia6,ia7,ia8,ia9,ia10,ia11,ia12,ia13, 1ix ,ix2,ix3,ix4,ix5,ix6,ix7,ix8,ix9,ix10,ix11,ix12,ix13, 1in,ica,ixn,ixa,icc,ixc,ico,ixap,ih,nh1,nh2,ih11,ih12,ih2, 1nc,ic1,ic2,nn2,nc2,no2,ic21,in21,io21,ia1, 1iALA,iGLY,iVAL,iLEU,iILE,iMET,iTRP,iPHE,iSER,iTHR,iCYS, 1iTYR,iASN,iGLN,iASP,iGLU,iLYS,iARG,iHIS,ixx,iPRO, 1ic11,ic12,ih1,ih3,in11,io1,io11,io12,io22,is1,is11,ix1, 1nc1,nh,nn1,no,no1,no4,ns,ns1,ihn,io4,ich,iACN,iH2O logical l5,lm,lcc,lcystine real*8 xi,yi,zi,xj,yj,zj,d2 real*8,allocatable::r(:) character*45 tt(1000) integer*4,allocatable::ity(:),ipep(:,:),bt(:,:),nt(:), 1itym(:,:),iad(:,:),iqua(:,:),icy(:,:),us(:),ipex(:,:), 1ippp(:,:),ipeh(:,:),ipxx(:,:), 1ipALA(:,:),ipGLY(:,:),ipVAL(:,:),ipLEU(:,:),ipILE(:,:), 1ipMET(:,:),ipTRP(:,:),ipPHE(:,:),ipPRO(:,:),ipSER(:,:), 1ipTHR(:,:),ipCYS(:,:),ipTYR(:,:),ipASN(:,:),ipGLN(:,:), 1ipASP(:,:),ipGLU(:,:),ipLYS(:,:),ipARG(:,:),ipHIS(:,:), 1itink(:),ipACN(:,:),ipH2O(:,:) c numbers of aminoacid residues etc : data iALA,iGLY,iVAL,iLEU,iILE,iMET,iTRP,iPHE,iPRO,iSER,iTHR,iCYS, 1iTYR,iASN,iGLN,iASP,iGLU,iLYS,iARG,iHIS,ixx,iACN,iH2O/ 10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0/ C WRITE(6,64000) 64000 FORMAT(' FIND AMIDE AND NUCLEOTIDE GROUPS IN A STRUCTURE',/, 1 ' REWRITE GEOMETRY TO TINKER.XYZ ',/, 1 ' and recognize some other structures ',/,/, 1 ' Input : FILE.X',/,/, 1 ' Output: AMIDE.LST',/, 1 ' PROLINE.LST',/, 1 ' TERMINAL.LST',/, 1 ' UNKNOWN.LST',/, 1 ' ADENINE.LST',/, 1 ' THYMINE.LST',/, 1 ' GUANINE.LST',/, 1 ' CYTOSINE.LST',/, 1 ' ACN.LST',/, 1 ' H2O.LST',/, 1 ' TINKER.XYZ',/) c OPEN(20,FILE='FILE.X',STATUS='OLD') read(20,*) read(20,*)nat allocate(r(3*nat),ity(nat),ipep(nat,8),bt(nat,7),nt(nat), 1itym(nat,8),iad(nat,8),iqua(nat,8),icy(nat,8),us(nat), 1ipex(nat,8),ippp(nat,8),ipeh(nat,8),ipxx(nat,8), 1ipALA(nat,8),ipGLY(nat,8),ipVAL(nat,8),ipLEU(nat,8),ipILE(nat,8), 1ipMET(nat,8),ipTRP(nat,8),ipPHE(nat,8),ipPRO(nat,8),ipSER(nat,8), 1ipTHR(nat,8),ipCYS(nat,8),ipTYR(nat,8),ipASN(nat,8),ipGLN(nat,8), 1ipASP(nat,8),ipGLU(nat,8),ipLYS(nat,8),ipARG(nat,8),ipHIS(nat,8), 1itink(nat),ipACN(nat,8),ipH2O(nat,8)) do 41 ia=1,nat read(20,*)ity(ia),(r(3*(ia-1)+ix),ix=1,3),(bt(ia,ix),ix=1,7) nt(ia)=7 us(ia)=1 do 411 ix=1,7 if(bt(ia,ix).eq.0)then nt(ia)=ix-1 goto 41 endif 411 continue itink(ia)=0 41 continue close(20) c initialize tinker types (according to amber99.prm): call assigntinkertypes(tt) c c number of ordinary amide groups: iag=0 c number of terminal amide groups: iah=0 c number of proline amide groups: iap=0 c number of strange amide groups: iax=0 c number of bases: ib=0 c number of adenins: id=0 c number of thymins: ith=0 c number of cytosins: iy=0 c number of guanines: iq=0 do 1 ia=1,nat c identify bases: if(ity(ia).eq.7)then c identify six-member ring c ia ia2 ia3 ia4 ia5 ia6 c N C N C C C do 102 ix2=1,nt(ia) ia2=bt(ia,ix2) if(ity(ia2).eq.6)then do 103 ix3=1,nt(ia2) ia3=bt(ia2,ix3) if(ity(ia3).eq.7.and.ia3.ne.ia)then do 104 ix4=1,nt(ia3) ia4=bt(ia3,ix4) if(ity(ia4).eq.6.and.ia4.ne.ia2)then do 105 ix5=1,nt(ia4) ia5=bt(ia4,ix5) if(ity(ia5).eq.6.and.ia5.ne.ia2)then do 106 ix6=1,nt(ia5) ia6=bt(ia5,ix6) if(ity(ia6).eq.6.and.ia6.ne.ia2.and.ia6.ne.ia4)then do 107 ix7=1,nt(ia6) ia7=bt(ia6,ix7) if(ia7.eq.ia)then c investigate 5-membered ring on ia5 and ia6: l5=.false. do 116 ix10=1,nt(ia5) ia10=bt(ia5,ix10) if(ity(ia10).eq.7)then do 118 ix11=1,nt(ia10) ia11=bt(ia10,ix11) if(ity(ia11).eq.6.and.ia11.ne.ia5)then do 119 ix12=1,nt(ia11) ia12=bt(ia11,ix12) if(ity(ia12).eq.7.and.ia12.ne.ia10)then do 120 ix13=1,nt(ia12) ia13=bt(ia12,ix13) if(ia13.eq.ia6)then l5=.true. goto 1007 endif 120 continue endif 119 continue endif 118 continue endif 116 continue 1007 continue c identify adenine do 117 ix8=1,nt(ia4) ia8=bt(ia4,ix8) if(nt(ia4).eq.3.and.ity(ia8).eq.7.and.ia8.ne.ia3)then if(l5)then ib=ib+1 call swallow(nat,us, 1 id,iad,ia,ia2,ia3,ia4,ia5,ia6,ia8,ia8) goto 1 endif endif 117 continue c identify cytosine do 110 ix8=1,nt(ia2) ia8=bt(ia2,ix8) if(nt(ia2).eq.3.and.ity(ia8).eq.8.and.nt(ia8).eq.1)then do 111 ix9=1,nt(ia4) ia9=bt(ia4,ix9) if(nt(ia4).eq.3.and.ity(ia9).eq.7.and..not.l5. 1 and.ia9.ne.ia3)then ib=ib+1 call swallow(nat,us, 1 iy,icy,ia,ia2,ia3,ia4,ia5,ia6,ia8,ia9) goto 1 endif 111 continue endif 110 continue c identify guanine do 121 ix8=1,nt(ia2) ia8=bt(ia2,ix8) if(nt(ia2).eq.3.and.ity(ia8).eq.7.and. 1 ia8.ne.ia.and.ia8.ne.ia3)then do 122 ix9=1,nt(ia4) ia9=bt(ia4,ix9) if(nt(ia4).eq.3.and.ity(ia9).eq.8)then if(l5.and.nt(ia9).eq.1)then ib=ib+1 call swallow(nat,us, 1 iq,iqua,ia,ia2,ia3,ia4,ia5,ia6,ia8,ia9) goto 1 endif endif 122 continue endif 121 continue c methyl on ia5 lm=.false. do 123 ix8=1,nt(ia5) ia8=bt(ia5,ix8) if(ia8.ne.ia4.and.ia8.ne.ia6.and.ity(ia8).eq.6)then lm=.true. goto 1002 endif 123 continue 1002 continue c identify thymine do 108 ix8=1,nt(ia2) ia8=bt(ia2,ix8) if(nt(ia2).eq.3.and.ity(ia8).eq.8.and.nt(ia8).eq.1)then do 109 ix9=1,nt(ia4) ia9=bt(ia4,ix9) if(nt(ia4).eq.3.and.ity(ia9).eq.8.and.nt(ia9).eq.1)then if(lm.and..not.l5)then ib=ib+1 call swallow(nat,us, 1 ith,itym,ia,ia2,ia3,ia4,ia5,ia6,ia8,ia9) goto 1 endif endif 109 continue endif 108 continue endif 107 continue endif 106 continue endif 105 continue endif 104 continue endif 103 continue endif 102 continue endif 1 continue c identify amide groups do 9 ia=1,nat if(ity(ia).eq.8.and.us(ia).eq.1.and.nt(ia).eq.1)then do 124 ix2=1,nt(ia) ia2=bt(ia,ix2) if(ity(ia2).eq.6.and.us(ia2).eq.1)then do 125 ix3=1,nt(ia2) ia3=bt(ia2,ix3) if(ity(ia3).eq.7.and.us(ia3).eq.1)then c ia ia2 ia3 c O = C - N c c carbon on C: lcc=.false. do 135 ix6=1,nt(ia2) ia6=bt(ia2,ix6) if(ity(ia6).eq.6)then lcc=.true. goto 1003 endif 135 continue 1003 continue c do 126 ix4=1,nt(ia3) ia4=bt(ia3,ix4) if(ity(ia4).eq.1)then c ia ia2 ia3 ia4 c O = C - N - H xi=r(3*(ia -1)+1) yi=r(3*(ia -1)+2) zi=r(3*(ia -1)+3) xj=r(3*(ia4-1)+1) yj=r(3*(ia4-1)+2) zj=r(3*(ia4-1)+3) d2=(xi-xj)**2+(yi-yj)**2+(zi-zj)**2 if(d2.gt.8.4d0)then c trans do 127 ix5=1,nt(ia3) ia5=bt(ia3,ix5) if(ity(ia5).eq.6.and.ia5.ne.ia2)then c O = C - N(-C) - H if(lcc)then c O = C(-C) - N(-C) - H call swallow(nat,us,iag,ipep, 1 ia,ia2,ia3,ia4,ia5,ia6,ia6,ia6) goto 9 endif endif if(ity(ia5).eq.1.and.ia5.ne.ia4)then c O = C - NH2 if(lcc)then c O = C(-C) - NH2 call swallow(nat,us,iah,ipeh, 1 ia,ia2,ia3,ia4,ia5,ia6,ia6,ia6) goto 9 endif endif 127 continue endif endif 126 continue do 129 ix4=1,nt(ia3) ia4=bt(ia3,ix4) if(ity(ia4).eq.6.and.ia4.ne.ia2)then c ia ia2 ia3 ia4 c O = C - N - C do 131 ix5=1,nt(ia3) ia5=bt(ia3,ix5) if(ity(ia5).eq.6.and.ia5.ne.ia2.and.ia5.ne.ia4)then c O = C - N(-C) - C if(lcc)then c O = C(-C) - N(-C) - C do 132 ix7=1,nt(ia5) ia7=bt(ia5,ix7) if(ity(ia7).eq.6)then do 133 ix8=1,nt(ia7) ia8=bt(ia7,ix8) if(ity(ia8).eq.6)then do 134 ix9=1,nt(ia8) ia9=bt(ia8,ix9) if(ia9.eq.ia4)then c proline amide call swallow(nat,us,iap,ippp, 1 ia,ia2,ia3,ia4,ia5,ia6,ia7,ia8) goto 9 endif 134 continue endif 133 continue endif 132 continue endif endif 131 continue endif 129 continue c unknown O = C - N group call swallow(nat,us,iax,ipex,ia,ia2,ia3,0,0,0,0,0) endif 125 continue endif 124 continue endif 9 continue c identify aminoacid side chains do 14 in=1,nat if(ity(in).eq.7)then do 15 ixn=1,nt(in) ica=bt(in,ixn) if(ity(ica).eq.6.and.nt(ica).eq.4)then do 16 ixa=1,nt(ica) icc=bt(ica,ixa) if(ity(icc).eq.6.and.nt(icc).eq.3)then do 17 ixc=1,nt(icc) ico=bt(icc,ixc) if(ity(ico).eq.8.and.nt(ico).eq.1)then do 18 ixap=1,nt(ica) ih=bt(ica,ixap) if(ity(ih).eq.1.and.nt(ih).eq.1)then ihn=0 do 1001 ix=1,nt(in) ia=bt(in,ix) 1001 if(ity(ia).eq.1)ihn=ia ich=0 do 1014 ix=1,nt(ica) ia=bt(ica,ix) 1014 if(ity(ia).eq.1)ich=ia c in (ihn) ica(ich) icc ico c N ( H ) - aC ( H ) - C = O do 19 ix=1,nt(ica) ia=bt(ica,ix) if(ia.ne.in.and.ia.ne.ih.and.ia.ne.icc)then if(ity(ia).eq.1)then c glycine: call swallow(nat,us,iGLY,ipGLY,ia,ih,ica,in,icc,ico,0,0) itink(in) =1 itink(ica)=2 itink(icc)=3 itink(ihn)=4 itink(ico)=5 call hh(ity,1,nt,ica,bt,6,nat,itink) goto 14 endif if(ity(ia).eq.6.and.nt(ia).eq.4)then nh=0 ih1=0 ih2=0 ih3=0 do 20 ix1=1,nt(ia) ia1=bt(ia,ix1) if(ity(ia1).eq.1)then nh=nh+1 if(nh.eq.1)ih1=ia1 if(nh.eq.2)ih2=ia1 if(nh.eq.3)ih3=ia1 endif 20 continue if(nh.eq.3)then c alanine call swallow(nat,us,iALA,ipALA,ih1,ih2,ih3, 1 ia,ica,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,6,itink) itink(ih2)=14 itink(ih3)=14 goto 14 endif nc=0 no=0 ns=0 io1=0 is1=0 ic1=0 ic2=0 do 21 ix1=1,nt(ia) ia1=bt(ia,ix1) if(ity(ia1).eq.16)then ns=ns+1 if(ns.eq.1)is1=ia1 endif if(ity(ia1).eq.8)then no=no+1 if(no.eq.1)io1=ia1 endif if(ity(ia1).eq.6.and.ia1.ne.ica)then nc=nc+1 if(nc.eq.1)ic1=ia1 if(nc.eq.2)ic2=ia1 endif 21 continue if(nh.eq.1)then if(nc.eq.1.and.no.eq.1)then c threonine c -bC (ia) bH (ih1) (O(io1) H) - C(ic1)H3 call swallow(nat,us,iTHR,ipTHR,io1,ic1,ih1, 1 ia,ica,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,64,itink) itink(io1)=73 call hh(ity,1,nt,io1,bt,74,nat,itink) itink(ic1)=75 call hh(ity,1,nt,ic1,bt,76,nat,itink) goto 14 endif if(nc.eq.2)then nh1=0 ih11=0 ih12=0 do 22 ix2=1,nt(ic1) ia2=bt(ic1,ix2) if(ity(ia2).eq.1)then nh1=nh1+1 if(nh1.eq.1)ih11=ia2 if(nh1.eq.2)ih12=ia2 endif 22 continue nh2=0 do 23 ix2=1,nt(ic2) ia2=bt(ic2,ix2) if(ity(ia2).eq.1)then nh2=nh2+1 endif 23 continue if(nh1.eq.3.and.nh2.eq.3)then c valine c -bC (ia) bH (ih1) (C(ic1)H3) (C(ic2)H3) call swallow(nat,us,iVAL,ipVAL,ic1,ic2,ih1, 1 ia,ica,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,14,itink) itink(ic1)=23 call hh(ity,1,nt,ic1,bt,24,nat,itink) itink(ic2)=25 call hh(ity,1,nt,ic2,bt,26,nat,itink) goto 14 endif if((nh1.eq.3.and.nh2.eq.2) 1 .or.(nh1.eq.2.and.nh2.eq.3))then c isoleucine c -bC (ia) bH (ih1) (C(ic1/2)H3) ( C(ic2/1) C) call swallow(nat,us,iILE,ipILE,ic1,ic2,ih1, 1 ia,ica,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,40,itink) if(nh1.eq.3)then itink(ic1)=51 itink(ic2)=49 call hh(ity,1,nt,ic1,bt,52,nat,itink) call hh(ity,1,nt,ic2,bt,50,nat,itink) do 1010 ix3=1,nt(ic2) ia3=bt(ic2,ix3) if(ity(ia3).eq.6.and.ia3.ne.ia)then itink(ia3)=53 call hh(ity,1,nt,ia3,bt,54,nat,itink) endif 1010 continue else itink(ic1)=49 itink(ic2)=51 call hh(ity,1,nt,ic2,bt,52,nat,itink) call hh(ity,1,nt,ic1,bt,50,nat,itink) do 1008 ix3=1,nt(ic1) ia3=bt(ic1,ix3) if(ity(ia3).eq.6.and.ia3.ne.ia)then itink(ia3)=53 call hh(ity,1,nt,ia3,bt,54,nat,itink) endif 1008 continue endif goto 14 endif endif endif if(nh.eq.2)then if(no.eq.1)then c serin call swallow(nat,us,iSER,ipSER,io1,ih1,ih2, 1 ia,ica,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,54,itink) itink(ih2)=62 itink(io1)=63 itink(io1)=63 call hh(ity,1,nt,io1,bt,64,nat,itink) goto 14 endif if(ns.eq.1)then c cystein call swallow(nat,us,iCYS,ipCYS,is1,ih1,ih2, 1 ia,ica,in,icc,ico) lcystine=.false. do 1013 ix3=1,nt(is1) 1013 if(ity(bt(is1,ix3)).eq.16)lcystine=.true. if(lcystine)then call inip(in,ica,icc,ihn,ico,ich,ia,ih1,86,itink) itink(ih2)=94 itink(is1)=95 else call inip(in,ica,icc,ihn,ico,ich,ia,ih1,76,itink) itink(ih2)=84 itink(is1)=85 call hh(ity,1,nt,is1,bt,86,nat,itink) endif goto 14 endif if(nc.eq.1)then nh1=0 no1=0 nn1=0 ns1=0 ih11=0 ih12=0 nc1=0 ic11=0 ic12=0 is11=0 in11=0 io11=0 io12=0 do 24 ix2=1,nt(ic1) ia2=bt(ic1,ix2) if(ity(ia2).eq.8)then no1=no1+1 if(no1.eq.1)io11=ia2 if(no1.eq.2)io12=ia2 endif if(ity(ia2).eq.7)then nn1=nn1+1 if(nn1.eq.1)in11=ia2 endif if(ity(ia2).eq.16)then ns1=ns1+1 if(ns1.eq.1)is11=ia2 endif if(ity(ia2).eq.1)then nh1=nh1+1 if(nh1.eq.1)ih11=ia2 if(nh1.eq.2)ih12=ia2 endif if(ity(ia2).eq.6.and.ia2.ne.ia)then nc1=nc1+1 if(nc1.eq.1)ic11=ia2 if(nc1.eq.2)ic12=ia2 endif 24 continue if(nh1.eq.2.and.ns1.eq.1)then c methionine call swallow(nat,us,iMET,ipMET,is11,ih11,ih12, 1 ia,ica,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,257,itink) itink(ih2)=265 itink(ic1)=266 itink(ih11)=267 itink(ih12)=267 itink(is11)=268 do 1015 ix3=1,nt(is11) ia3=bt(is11,ix3) if(ity(ia3).eq.6.and.ia3.ne.ic1)then itink(ia3)=269 call hh(ity,1,nt,ia3,bt,270,nat,itink) endif 1015 continue goto 14 endif if(nh1.eq.1.and.nc1.eq.2)then c leucine call swallow(nat,us,iLEU,ipLEU,ic11,ic12,ic1, 1 ia,ica,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,26,itink) itink(ih2)=34 itink(ic1)=35 itink(ih11)=36 itink(ic11)=37 call hh(ity,1,nt,ic11,bt,38,nat,itink) itink(ic12)=39 call hh(ity,1,nt,ic12,bt,40,nat,itink) goto 14 endif if(nt(ic1).eq.3.and.nc1.eq.2)then c investigate Phe and Tyr: do 25 ix3=1,nt(ic11) ia3=bt(ic11,ix3) if(ia3.ne.ia1.and.ity(ia3).eq.6.and.nt(ia3).eq.3)then do 26 ix4=1,nt(ia3) ia4=bt(ia3,ix4) if(ia4.ne.ic11.and.ity(ia4).eq.6.and.nt(ia4).eq.3)then do 27 ix5=1,nt(ia4) ia5=bt(ia4,ix5) if(ia5.ne.ia3.and.ity(ia5).eq.6.and.nt(ia5).eq.3)then do 28 ix6=1,nt(ia5) ia6=bt(ia5,ix6) if(ia6.ne.ia4.and.ity(ia6).eq.6.and.nt(ia6).eq.3)then do 29 ix7=1,nt(ia6) ia7=bt(ia6,ix7) if(ia7.eq.ic1)then no4=0 io4=0 do 30 ix8=1,nt(ia4) if(ity(bt(ia4,ix8)).eq.8)then no4=no4+1 if(no4.eq.1)io4=bt(ia4,ix8) endif 30 continue if(no4.eq.1)then c tyrosine call swallow(nat,us,iTYR,ipTYR,ic1,ic11,ia3, 1 ia4,ia5,ia6,ia,ica) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,121,itink) itink(ih2)=129 itink(ic1)=130 itink(ic11)=131 itink(ia6)=131 call hh(ity,1,nt,ic11,bt,132,nat,itink) call hh(ity,1,nt,ia6 ,bt,132,nat,itink) itink(ia3)=133 itink(ia5)=133 call hh(ity,1,nt,ia3 ,bt,134,nat,itink) call hh(ity,1,nt,ia5 ,bt,134,nat,itink) itink(ia4)=135 itink(io4)=136 call hh(ity,1,nt,io4 ,bt,137,nat,itink) goto 14 else c phenylalanine call swallow(nat,us,iPHE,ipPHE,ic1,ic11,ia3, 1 ia4,ia5,ia6,ia,ica) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,106,itink) itink(ih2)=114 itink(ic1)=115 itink(ic11)=116 itink(ia6)=116 call hh(ity,1,nt,ic11,bt,117,nat,itink) call hh(ity,1,nt,ia6 ,bt,117,nat,itink) itink(ia3)=118 itink(ia5)=118 call hh(ity,1,nt,ia3 ,bt,119,nat,itink) call hh(ity,1,nt,ia5 ,bt,119,nat,itink) itink(ia4)=120 call hh(ity,1,nt,ia4 ,bt,121,nat,itink) goto 14 endif endif 29 continue endif 28 continue endif 27 continue endif 26 continue endif 25 continue c investigate Trp: do 31 ix3=1,nt(ic11) ia3=bt(ic11,ix3) if(ia3.ne.ia1.and.ity(ia3).eq.7)then do 32 ix4=1,nt(ia3) ia4=bt(ia3,ix4) if(ia4.ne.ic11.and.ity(ia4).eq.6.and.nt(ia4).eq.3)then do 33 ix5=1,nt(ia4) ia5=bt(ia4,ix5) if(ity(ia5).eq.6)then do 34 ix6=1,nt(ia5) ia6=bt(ia5,ix6) if(ia6.ne.ia4.and.ity(ia6).eq.6)then do 35 ix7=1,nt(ia6) ia7=bt(ia6,ix7) if(ia7.ne.ia5.and.ity(ia7).eq.6)then do 36 ix8=1,nt(ia7) ia8=bt(ia7,ix8) if(ia8.ne.ia6.and.ity(ia8).eq.6)then do 37 ix9=1,nt(ia8) ia9=bt(ia8,ix9) if(ia9.ne.ia7.and.ity(ia9).eq.6.and.nt(ia9).eq.3. 1 and.ia9.ne.ia4)then do 38 ix10=1,nt(ia9) ia10=bt(ia9,ix10) if(ia10.eq.ic1)then c tryptophane call swallow(nat,us,iTRP,ipTRP,ic1,ic11,ia5, 1 ia6,ia7,ia8,ia3,ia) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,137, 1 itink) itink(ih2)=145 itink(ic1)=146 itink(ic11)=147 call hh(ity,1,nt,ic11,bt,148,nat,itink) itink(ia9)=149 itink(ia3)=150 call hh(ity,1,nt,ia3,bt,151,nat,itink) itink(ia4)=152 itink(ia8)=153 call hh(ity,1,nt,ia8,bt,154,nat,itink) itink(ia5)=155 call hh(ity,1,nt,ia5,bt,156,nat,itink) itink(ia7)=157 call hh(ity,1,nt,ia7,bt,158,nat,itink) itink(ia6)=159 call hh(ity,1,nt,ia6,bt,160,nat,itink) goto 14 endif 38 continue endif 37 continue endif 36 continue endif 35 continue endif 34 continue endif 33 continue endif 32 continue endif 31 continue endif if(nt(ic1).eq.3.and.nc1.eq.1)then c investigate His: do 39 ix3=1,nt(ic11) ia3=bt(ic11,ix3) if(ia3.ne.ia1.and.ity(ia3).eq.7)then do 40 ix4=1,nt(ia3) ia4=bt(ia3,ix4) if(ia4.ne.ic11.and.ity(ia4).eq.6)then do 65 ix5=1,nt(ia4) ia5=bt(ia4,ix5) if(ia5.ne.ia3.and.ity(ia5).eq.7)then do 42 ix6=1,nt(ia5) ia6=bt(ia5,ix6) if(ia6.eq.ic1)then c histidine call swallow(nat,us,iHIS,ipHIS,ic1,ic11,ia3, 1 ia4,ia5,ia,ica,icc) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,160, 1 itink) itink(ih2)=168 itink(ic1)=169 itink(ia5)=170 call hh(ity,1,nt,ia5,bt,171,nat,itink) itink(ic11)=172 call hh(ity,1,nt,ic11,bt,173,nat,itink) itink(ia4)=174 call hh(ity,1,nt,ia4,bt,175,nat,itink) itink(ia3)=176 call hh(ity,1,nt,ia3,bt,177,nat,itink) goto 14 endif 42 continue endif 65 continue endif 40 continue endif 39 continue endif if(nt(ic1).eq.3)then if(nc1.eq.0.and.no1.eq.1.and.nn1.eq.1)then c aspargine call swallow(nat,us,iASN,ipASN,ic1,io11,in11, 1 ia,ica,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,219, 1 itink) itink(ih2)=227 itink(ic1)=228 itink(io11)=229 itink(in11)=230 call hh(ity,1,nt,in11,bt,231,nat,itink) goto 14 endif if(nc1.eq.0.and.no1.eq.2.and.nn1.eq.0)then c aspartate call swallow(nat,us,iASP,ipASP,ic1,io11,io12, 1 ia,ica,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,209, 1 itink) itink(ih2)=217 itink(ic1)=218 itink(io11)=219 itink(io12)=219 goto 14 endif endif if(nt(ic1).eq.4.and.nh1.eq.2.and.nc1.eq.1)then nc2=0 nh2=0 nn2=0 no2=0 io21=0 in21=0 io22=0 ic21=0 do 43 ix3=1,nt(ic11) ia3=bt(ic11,ix3) if(ity(ia3).eq.7)then nn2=nn2+1 if(nn2.eq.1)in21=ia3 endif if(ity(ia3).eq.1)then nh2=nh2+1 endif if(ity(ia3).eq.8)then no2=no2+1 if(no2.eq.1)io21=ia3 if(no2.eq.2)io22=ia3 endif if(ia3.ne.ic1.and.ity(ia3).eq.6)then nc2=nc2+1 if(nc2.eq.1)ic21=ia3 endif 43 continue if(nt(ic11).eq.3)then if(nn2.eq.1.and.no2.eq.1.and.nt(io21).eq.1)then c glutamine call swallow(nat,us,iGLN,ipGLN,in21,io21,ic11, 1 ic1,ia,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,243, 1 itink) itink(ih2)=251 itink(ic1)=252 itink(ih11)=253 itink(ih12)=253 itink(ic11)=254 itink(io21)=255 itink(in21)=256 call hh(ity,1,nt,in21,bt,257,nat,itink) goto 14 endif if(nn2.eq.0.and.no2.eq.2.and.nc2.eq.0)then c glutamate call swallow(nat,us,iGLU,ipGLU,io21,io22,ic11, 1 ic1,ia,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,231, 1 itink) itink(ih2)=239 itink(ic1)=240 itink(ih11)=241 itink(ih12)=241 itink(ic11)=242 itink(io21)=243 itink(io22)=243 goto 14 endif endif if(nt(ic11).eq.4.and.nh2.eq.2)then if(nc2.eq.1)then c lysine call swallow(nat,us,iLYS,ipLYS,ic21,ih11,ih12, 1 ic1,ia,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,270,itink) itink(ih2)=278 itink(ic1)=279 call hh(ity,1,nt,ic1,bt,280,nat,itink) itink(ic11)=281 call hh(ity,1,nt,ic11,bt,282,nat,itink) itink(ic21)=283 call hh(ity,1,nt,ic21,bt,284,nat,itink) do 1004 ix4=1,nt(ic21) ia4=bt(ic21,ix4) if(ity(ia4).eq.7)then itink(ia4)=285 call hh(ity,1,nt,ia4,bt,286,nat,itink) endif 1004 continue goto 14 endif if(nc2.eq.0.and.nn2.eq.1)then if(in21.ne.in)then c arginine call swallow(nat,us,iARG,ipARG,in21,ih11,ih12, 1 ic1,ia,in,icc,ico) call inip(in,ica,icc,ihn,ico,ich,ia,ih1,286,itink) itink(ih2)=294 itink(ic1)=295 call hh(ity,1,nt,ic1,bt,296,nat,itink) itink(ic11)=297 call hh(ity,1,nt,ic11,bt,298,nat,itink) itink(in21)=299 call hh(ity,1,nt,in21,bt,300,nat,itink) do 1005 ix4=1,nt(in21) ia4=bt(in21,ix4) if(ity(ia4).eq.6.and.ia4.ne.ic11)then itink(ia4)=301 do 1006 ix5=1,nt(ia4) ia5=bt(ia4,ix5) if(ity(ia5).eq.7.and.ia5.ne.in21)then itink(ia5)=302 call hh(ity,1,nt,ia5,bt,303,nat,itink) endif 1006 continue endif 1005 continue goto 14 else c proline call swallow(nat,us,iPRO,ipPRO,in21,ih11,ih12, 1 ic1,ia,ih,icc,ico) itink(in )= 96 itink(ica)= 97 itink(icc)= 98 itink(ico)= 99 itink(ich)=100 itink(ia )=101 call hh(ity,1,nt,ia,bt,102,nat,itink) itink(ic1)=103 call hh(ity,1,nt,ic1,bt,104,nat,itink) itink(ic11)=105 call hh(ity,1,nt,ic11,bt,106,nat,itink) goto 14 endif endif endif endif endif endif endif endif 19 continue c unidentified AA residue call swallow(nat,us,ixx,ipxx,in,ica,icc, 1 ico,0,0,0,0) endif 18 continue endif 17 continue endif 16 continue endif 15 continue endif 14 continue c identify some particular molecules do 66 in=1,nat c CH3-CN: if(ity(in).eq.7.and.nt(in).eq.1)then ica=bt(in,1) if(ity(ica).eq.6.and.nt(ica).eq.2)then do 67 ixa=1,nt(ica) icc=bt(ica,ixa) if(ity(icc).eq.6.and.nt(icc).eq.4)then ich=0 do 68 ixc=1,nt(icc) ico=bt(icc,ixc) if(ity(ico).eq.1.and.nt(ico).eq.1)then ich=ich+1 if(ich.eq.1)ih1=ico if(ich.eq.2)ih2=ico if(ich.eq.3)ih3=ico endif 68 continue if(ich.eq.3)then call swallow(nat,us,iACN,ipACN,in,ica,icc, 1 ih1,ih2,ih3,in,in) endif endif 67 continue endif endif c H2O: if(ity(in).eq.8.and.nt(in).eq.2)then ih1=bt(in,1) ih2=bt(in,2) if(ity(ih1).eq.1.and.ity(ih2).eq.1) 1 call swallow(nat,us,iH2O,ipH2O,in,ih1,ih2,in,in,in,in,in) endif 66 continue if(iag.gt.0)then open(11,file='AMIDE.LST') write( 6,*)iag,' trans O = C(-C) - N(-C) - H amide groups:' write(11,*)iag,' trans O = C(-C) - N(-C) - H amide groups:' do 4 ia=1,iag write(11,6009)ia,(ipep(ia,ix),ix=1,8) 4 write(6,6009)ia,(ipep(ia,ix),ix=1,6) 6009 format(i4,4x,8i5) close(11) endif if(iap.gt.0)then open(12,file='PROLINE.LST') write(6,*)iap,' proline O = C(-C) - N (amide) groups:' write(12,*)iap,' proline O = C(-C) - N (amide) groups:' do 11 ia=1,iap write(12,6009)ia,(ippp(ia,ix),ix=1,8) 11 write(6,6009)ia,(ippp(ia,ix),ix=1,3) close(12) endif if(iah.gt.0)then open(13,file='TERMINAL.LST') write(6,*)iah,' terminal O = C(-C) - NH2 amide groups:' write(13,*)iah,' terminal O = C(-C) - NH2 amide groups:' do 12 ia=1,iah write(13,6009)ia,(ipeh(ia,ix),ix=1,8) 12 write(6,6009)ia,(ipeh(ia,ix),ix=1,3) close(13) endif if(iax.gt.0)then open(14,file='UNKNOWN.LST') write(6,*)iax,' unknown O = C - N (amide) groups:' write(14,*)iax,' unknown O = C - N (amide) groups:' do 10 ia=1,iax write(14,6009)ia,(ipex(ia,ix),ix=1,8) 10 write(6,6009)ia,(ipex(ia,ix),ix=1,3) close(14) endif if(iGLY.gt.0)then open(14,file='GLY.LST') write(6,*)iGLY,' GLY residues' write(14,*)iGLY,' GLY residues' do 44 ia=1,iGLY write(14,6009)ia,(ipGLY(ia,ix),ix=1,8) 44 write(6,6009)ia,(ipGLY(ia,ix),ix=1,3) close(14) endif if(iALA.gt.0)then open(14,file='ALA.LST') write(6,*)iALA,' ALA residues' write(14,*)iALA,' ALA residues' do 45 ia=1,iALA write(14,6009)ia,(ipALA(ia,ix),ix=1,8) 45 write(6,6009)ia,(ipALA(ia,ix),ix=1,3) close(14) endif if(iVAL.gt.0)then open(14,file='VAL.LST') write(6,*)iVAL,' VAL residues' write(14,*)iVAL,' VAL residues' do 46 ia=1,iVAL write(14,6009)ia,(ipVAL(ia,ix),ix=1,8) 46 write(6,6009)ia,(ipVAL(ia,ix),ix=1,3) close(14) endif if(iLEU.gt.0)then open(14,file='LEU.LST') write(6,*)iLEU,' LEU residues' write(14,*)iLEU,' LEU residues' do 47 ia=1,iLEU write(14,6009)ia,(ipLEU(ia,ix),ix=1,8) 47 write(6,6009)ia,(ipLEU(ia,ix),ix=1,3) close(14) endif if(iILE.gt.0)then open(14,file='ILE.LST') write(6,*)iILE,' ILE residues' write(14,*)iILE,' ILE residues' do 48 ia=1,iILE write(14,6009)ia,(ipILE(ia,ix),ix=1,8) 48 write(6,6009)ia,(ipILE(ia,ix),ix=1,3) close(14) endif if(iMET.gt.0)then open(14,file='MET.LST') write(6,*)iMET,' MET residues' write(14,*)iMET,' MET residues' do 49 ia=1,iMET write(14,6009)ia,(ipMET(ia,ix),ix=1,8) 49 write(6,6009)ia,(ipMET(ia,ix),ix=1,3) close(14) endif if(iTRP.gt.0)then open(14,file='TRP.LST') write(6,*)iTRP,' TRP residues' write(14,*)iTRP,' TRP residues' do 50 ia=1,iTRP write(14,6009)ia,(ipTRP(ia,ix),ix=1,8) 50 write(6,6009)ia,(ipTRP(ia,ix),ix=1,3) close(14) endif if(iPHE.gt.0)then open(14,file='PHE.LST') write(6,*)iPHE,' PHE residues' write(14,*)iPHE,' PHE residues' do 51 ia=1,iPHE write(14,6009)ia,(ipPHE(ia,ix),ix=1,8) 51 write(6,6009)ia,(ipPHE(ia,ix),ix=1,3) close(14) endif if(iPRO.gt.0)then open(14,file='PRO.LST') write(6,*)iPRO,' PRO residues' write(14,*)iPRO,' PRO residues' do 52 ia=1,iPRO write(14,6009)ia,(ipPRO(ia,ix),ix=1,8) 52 write(6,6009)ia,(ipPRO(ia,ix),ix=1,3) close(14) endif if(iSER.gt.0)then open(14,file='SER.LST') write(6,*)iSER,' SER residues' write(14,*)iSER,' SER residues' do 53 ia=1,iSER write(14,6009)ia,(ipSER(ia,ix),ix=1,8) 53 write(6,6009)ia,(ipSER(ia,ix),ix=1,3) close(14) endif if(iTHR.gt.0)then open(14,file='THR.LST') write(6,*)iTHR,' THR residues' write(14,*)iTHR,' THR residues' do 54 ia=1,iTHR write(14,6009)ia,(ipTHR(ia,ix),ix=1,8) 54 write(6,6009)ia,(ipTHR(ia,ix),ix=1,3) close(14) endif if(iCYS.gt.0)then open(14,file='CYS.LST') write(6,*)iCYS,' CYS residues' write(14,*)iCYS,' CYS residues' do 55 ia=1,iCYS write(14,6009)ia,(ipCYS(ia,ix),ix=1,8) 55 write(6,6009)ia,(ipCYS(ia,ix),ix=1,3) close(14) endif if(iTYR.gt.0)then open(14,file='TYR.LST') write(6,*)iTYR,' TYR residues' write(14,*)iTYR,' TYR residues' do 56 ia=1,iTYR write(14,6009)ia,(ipTYR(ia,ix),ix=1,8) 56 write(6,6009)ia,(ipTYR(ia,ix),ix=1,3) close(14) endif if(iASN.gt.0)then open(14,file='ASN.LST') write(6,*)iASN,' ASN residues' write(14,*)iASN,' ASN residues' do 57 ia=1,iASN write(14,6009)ia,(ipASN(ia,ix),ix=1,8) 57 write(6,6009)ia,(ipASN(ia,ix),ix=1,3) close(14) endif if(iGLN.gt.0)then open(14,file='GLN.LST') write(6,*)iGLN,' GLN residues' write(14,*)iGLN,' GLN residues' do 58 ia=1,iGLN write(14,6009)ia,(ipGLN(ia,ix),ix=1,8) 58 write(6,6009)ia,(ipGLN(ia,ix),ix=1,3) close(14) endif if(iASP.gt.0)then open(14,file='ASP.LST') write(6,*)iASP,' ASP residues' write(14,*)iASP,' ASP residues' do 59 ia=1,iASP write(14,6009)ia,(ipASP(ia,ix),ix=1,8) 59 write(6,6009)ia,(ipASP(ia,ix),ix=1,3) close(14) endif if(iGLU.gt.0)then open(14,file='GLU.LST') write(6,*)iGLU,' GLU residues' write(14,*)iGLU,' GLU residues' do 60 ia=1,iGLU write(14,6009)ia,(ipGLU(ia,ix),ix=1,8) 60 write(6,6009)ia,(ipGLU(ia,ix),ix=1,3) close(14) endif if(iLYS.gt.0)then open(14,file='LYS.LST') write(6,*)iLYS,' LYS residues' write(14,*)iLYS,' LYS residues' do 61 ia=1,iLYS write(14,6009)ia,(ipLYS(ia,ix),ix=1,8) 61 write(6,6009)ia,(ipLYS(ia,ix),ix=1,3) close(14) endif if(iARG.gt.0)then open(14,file='ARG.LST') write(6,*)iARG,' ARG residues' write(14,*)iARG,' ARG residues' do 62 ia=1,iARG write(14,6009)ia,(ipARG(ia,ix),ix=1,8) 62 write(6,6009)ia,(ipARG(ia,ix),ix=1,3) close(14) endif if(iHIS.gt.0)then open(14,file='HIS.LST') write(6,*)iHIS,' HIS residues' write(14,*)iHIS,' HIS residues' do 63 ia=1,iHIS write(14,6009)ia,(ipHIS(ia,ix),ix=1,8) 63 write(6,6009)ia,(ipHIS(ia,ix),ix=1,3) close(14) endif if(ixx.gt.0)then open(14,file='XXX.LST') write(6,*)ixx,' uknown AA residues' write(14,*)ixx,'uknown AA residues' do 64 ia=1,ixx write(14,6009)ia,(ipxx(ia,ix),ix=1,8) 64 write(6,6009)ia,(ipxx(ia,ix),ix=1,3) close(14) endif if(ib.gt.0)write(6,*)ib,' bases:' if(id.gt.0)then open(15,file='ADENINE.LST') write( 6,*)id,' adenines:' write(15,*)id,' adenines:' do 5 ia=1,id write(15,6009)ia,(iad(ia,ix),ix=1,8) 5 write(6,6009)ia,(iad(ia,ix),ix=1,6) close(15) endif if(ith.gt.0)then open(16,file='THYMINE.LST') write(6,*)ith,' thymines:' write(16,*)ith,' thymines:' do 6 ia=1,ith write(16,6009)ia,(itym(ia,ix),ix=1,8) 6 write(6,6009)ia,(itym(ia,ix),ix=1,6) close(16) endif if(iy.gt.0)then open(17,file='CYTOSINE.LST') write(6,*)iy,' cytosines:' write(17,*)iy,' cytosines:' do 7 ia=1,iy write(17,6009)ia,(icy(ia,ix),ix=1,8) 7 write(6,6009)ia,(icy(ia,ix),ix=1,6) close(17) endif if(iq.gt.0)then open(18,file='GUANINE.LST') write(6,*)iq,' guanines:' write(18,*)iq,' guanines:' do 8 ia=1,iq write(18,6009)ia,(iqua(ia,ix),ix=1,8) 8 write(6,6009)ia,(iqua(ia,ix),ix=1,6) close(18) endif if(iACN.gt.0)then open(18,file='ACN.LST') write( 6,*)iACN,' ACN' write(18,*)iACN,' ACN' do 69 ia=1,iACN write(18,6009)ia,(ipACN(ia,ix),ix=1,6) 69 write( 6,6009)ia,(ipACN(ia,ix),ix=1,6) close(18) endif if(iH2O.gt.0)then open(18,file='H2O.LST') write( 6,*)iH2O,' H2O' write(18,*)iH2O,' H2O' do 70 ia=1,iH2O write(18,6009)ia,(ipH2O(ia,ix),ix=1,3) 70 write( 6,6009)ia,(ipH2O(ia,ix),ix=1,3) close(18) endif call wrtinker(nat,r,itink,bt,nt,tt) end subroutine swallow(n,u,i,j,i1,i2,i3,i4,i5,i6,i7,i8) implicit none integer n,i,j(n,8),i1,i2,i3,i4,i5,i6,i7,i8,u(*),ii i=i+1 j(i,1)=i1 j(i,2)=i2 j(i,3)=i3 j(i,4)=i4 j(i,5)=i5 j(i,6)=i6 j(i,7)=i7 j(i,8)=i8 do 1 ii=1,8 1 u(j(i,ii))=0 return end subroutine wrtinker(nat,r,itink,b,n,tt) implicit none integer*4 nat,i,j,itink(*),b(nat,7),n(*),k real*8 r(*) character*3 s3 character*45 tt(*) open(80,file='TINKER.XYZ') write(80,*)nat,' tinker file' do 1 i=1,nat k=itink(i) if(k.eq.0)then s3='XXX' else s3=tt(k)(8:10) endif 1 write(80,800)i,s3,(r(3*(i-1)+j),j=1,3),k,(b(i,j),j=1,n(i)) 800 format(i6,2x,a3,3f12.6,8i6) close(80) write(6,*)' TINKER.XYZ' return end subroutine assigntinkertypes(tt) implicit none character*45 tt(*) c 123456789012345678901234567890123456789012345 tt( 1)=' 14 N "Glycine N" 7' tt( 2)=' 1 CT "Glycine CA" 6' tt( 3)=' 2 C "Glycine C" 6' tt( 4)=' 29 H "Glycine HN" 1' tt( 5)=' 24 O "Glycine O" 8' tt( 6)=' 35 H1 "Glycine HA" 1' tt( 7)=' 14 N "Alanine N" 7' tt( 8)=' 1 CT "Alanine CA" 6' tt( 9)=' 2 C "Alanine C" 6' tt( 10)=' 29 H "Alanine HN" 1' tt( 11)=' 24 O "Alanine O" 8' tt( 12)=' 35 H1 "Alanine HA" 1' tt( 13)=' 1 CT "Alanine CB" 6' tt( 14)=' 34 HC "Alanine HB" 1' tt( 15)=' 14 N "Valine N" 7' tt( 16)=' 1 CT "Valine CA" 6' tt( 17)=' 2 C "Valine C" 6' tt( 18)=' 29 H "Valine HN" 1' tt( 19)=' 24 O "Valine O" 8' tt( 20)=' 35 H1 "Valine HA" 1' tt( 21)=' 1 CT "Valine CB" 6' tt( 22)=' 34 HC "Valine HB" 1' tt( 23)=' 1 CT "Valine CG1" 6' tt( 24)=' 34 HC "Valine HG1" 1' tt( 25)=' 1 CT "Valine CG2" 6' tt( 26)=' 34 HC "Valine HG2" 1' tt( 27)=' 14 N "Leucine N" 7' tt( 28)=' 1 CT "Leucine CA" 6' tt( 29)=' 2 C "Leucine C" 6' tt( 30)=' 29 H "Leucine HN" 1' tt( 31)=' 24 O "Leucine O" 8' tt( 32)=' 35 H1 "Leucine HA" 1' tt( 33)=' 1 CT "Leucine CB" 6' tt( 34)=' 34 HC "Leucine HB" 1' tt( 35)=' 1 CT "Leucine CG" 6' tt( 36)=' 34 HC "Leucine HG" 1' tt( 37)=' 1 CT "Leucine CD1" 6' tt( 38)=' 34 HC "Leucine HD1" 1' tt( 39)=' 1 CT "Leucine CD2" 6' tt( 40)=' 34 HC "Leucine HD2" 1' tt( 41)=' 14 N "Isoleucine N" 7' tt( 42)=' 1 CT "Isoleucine CA" 6' tt( 43)=' 2 C "Isoleucine C" 6' tt( 44)=' 29 H "Isoleucine HN" 1' tt( 45)=' 24 O "Isoleucine O" 8' tt( 46)=' 35 H1 "Isoleucine HA" 1' tt( 47)=' 1 CT "Isoleucine CB" 6' tt( 48)=' 34 HC "Isoleucine HB" 1' tt( 49)=' 1 CT "Isoleucine CG1" 6' tt( 50)=' 34 HC "Isoleucine HG1" 1' tt( 51)=' 1 CT "Isoleucine CG2" 6' tt( 52)=' 34 HC "Isoleucine HG2" 1' tt( 53)=' 1 CT "Isoleucine CD" 6' tt( 54)=' 34 HC "Isoleucine HD" 1' tt( 55)=' 14 N "Serine N" 7' tt( 56)=' 1 CT "Serine CA" 6' tt( 57)=' 2 C "Serine C" 6' tt( 58)=' 29 H "Serine HN" 1' tt( 59)=' 24 O "Serine O" 8' tt( 60)=' 35 H1 "Serine HA" 1' tt( 61)=' 1 CT "Serine CB" 6' tt( 62)=' 35 H1 "Serine HB" 1' tt( 63)=' 22 OH "Serine OG" 8' tt( 64)=' 31 HO "Serine HG" 1' tt( 65)=' 14 N "Threonine N" 7' tt( 66)=' 1 CT "Threonine CA" 6' tt( 67)=' 2 C "Threonine C" 6' tt( 68)=' 29 H "Threonine HN" 1' tt( 69)=' 24 O "Threonine O" 8' tt( 70)=' 35 H1 "Threonine HA" 1' tt( 71)=' 1 CT "Threonine CB" 6' tt( 72)=' 35 H1 "Threonine HB" 1' tt( 73)=' 22 OH "Threonine OG1" 8' tt( 74)=' 31 HO "Threonine HG1" 1' tt( 75)=' 1 CT "Threonine CG2" 6' tt( 76)=' 34 HC "Threonine HG2" 1' tt( 77)=' 14 N "Cysteine (-SH) N" 7' tt( 78)=' 1 CT "Cysteine (-SH) CA" 6' tt( 79)=' 2 C "Cysteine (-SH) C" 6' tt( 80)=' 29 H "Cysteine (-SH) HN" 1' tt( 81)=' 24 O "Cysteine (-SH) O" 8' tt( 82)=' 35 H1 "Cysteine (-SH) HA" 1' tt( 83)=' 1 CT "Cysteine (-SH) CB" 6' tt( 84)=' 35 H1 "Cysteine (-SH) HB" 1' tt( 85)=' 27 SH "Cysteine (-SH) SG" 16' tt( 86)=' 32 HS "Cysteine (-SH) HG" 1' tt( 87)=' 14 N "Cystine (-SS-) N" 7' tt( 88)=' 1 CT "Cystine (-SS-) CA" 6' tt( 89)=' 2 C "Cystine (-SS-) C" 6' tt( 90)=' 29 H "Cystine (-SS-) HN" 1' tt( 91)=' 24 O "Cystine (-SS-) O" 8' tt( 92)=' 35 H1 "Cystine (-SS-) HA" 1' tt( 93)=' 1 CT "Cystine (-SS-) CB" 6' tt( 94)=' 35 H1 "Cystine (-SS-) HB" 1' tt( 95)=' 26 S "Cystine (-SS-) SG" 16' tt( 96)=' 14 N "Proline N" 7' tt( 97)=' 1 CT "Proline CA" 6' tt( 98)=' 2 C "Proline C" 6' tt( 99)=' 24 O "Proline O" 8' tt(100)=' 35 H1 "Proline HA" 1' tt(101)=' 1 CT "Proline CB" 6' tt(102)=' 34 HC "Proline HB" 1' tt(103)=' 1 CT "Proline CG" 6' tt(104)=' 34 HC "Proline HG" 1' tt(105)=' 1 CT "Proline CD" 6' tt(106)=' 35 H1 "Proline HD" 1' tt(107)=' 14 N "Phenylalanine N" 7' tt(108)=' 1 CT "Phenylalanine CA" 6' tt(109)=' 2 C "Phenylalanine C" 6' tt(110)=' 29 H "Phenylalanine HN" 1' tt(111)=' 24 O "Phenylalanine O" 8' tt(112)=' 35 H1 "Phenylalanine HA" 1' tt(113)=' 1 CT "Phenylalanine CB" 6' tt(114)=' 34 HC "Phenylalanine HB" 1' tt(115)=' 3 CA "Phenylalanine CG" 6' tt(116)=' 3 CA "Phenylalanine CD" 6' tt(117)=' 33 HA "Phenylalanine HD" 1' tt(118)=' 3 CA "Phenylalanine CE" 6' tt(119)=' 33 HA "Phenylalanine HE" 1' tt(120)=' 3 CA "Phenylalanine CZ" 6' tt(121)=' 33 HA "Phenylalanine HZ" 1' tt(122)=' 14 N "Tyrosine N" 7' tt(123)=' 1 CT "Tyrosine CA" 6' tt(124)=' 2 C "Tyrosine C" 6' tt(125)=' 29 H "Tyrosine HN" 1' tt(126)=' 24 O "Tyrosine O" 8' tt(127)=' 35 H1 "Tyrosine HA" 1' tt(128)=' 1 CT "Tyrosine CB" 6' tt(129)=' 34 HC "Tyrosine HB" 1' tt(130)=' 3 CA "Tyrosine CG" 6' tt(131)=' 3 CA "Tyrosine CD" 6' tt(132)=' 33 HA "Tyrosine HD" 1' tt(133)=' 3 CA "Tyrosine CE" 6' tt(134)=' 33 HA "Tyrosine HE" 1' tt(135)=' 3 CA "Tyrosine CZ" 6' tt(136)=' 22 OH "Tyrosine OH" 8' tt(137)=' 31 HO "Tyrosine HH" 1' tt(138)=' 14 N "Tryptophan N" 7' tt(139)=' 1 CT "Tryptophan CA" 6' tt(140)=' 2 C "Tryptophan C" 6' tt(141)=' 29 H "Tryptophan HN" 1' tt(142)=' 24 O "Tryptophan O" 8' tt(143)=' 35 H1 "Tryptophan HA" 1' tt(144)=' 1 CT "Tryptophan CB" 6' tt(145)=' 34 HC "Tryptophan HB" 1' tt(146)=' 10 C* "Tryptophan CG" 6' tt(147)=' 7 CW "Tryptophan CD1" 6' tt(148)=' 39 H4 "Tryptophan HD1" 1' tt(149)=' 9 CB "Tryptophan CD2" 6' tt(150)=' 15 NA "Tryptophan NE1" 7' tt(151)=' 29 H "Tryptophan HE1" 1' tt(152)=' 11 CN "Tryptophan CE2" 6' tt(153)=' 3 CA "Tryptophan CE3" 6' tt(154)=' 33 HA "Tryptophan HE3" 1' tt(155)=' 3 CA "Tryptophan CZ2" 6' tt(156)=' 33 HA "Tryptophan HZ2" 1' tt(157)=' 3 CA "Tryptophan CZ3" 6' tt(158)=' 33 HA "Tryptophan HZ3" 1' tt(159)=' 3 CA "Tryptophan CH2" 6' tt(160)=' 33 HA "Tryptophan HH2" 1' tt(161)=' 14 N "Histidine (+) N" 7' tt(162)=' 1 CT "Histidine (+) CA" 6' tt(163)=' 2 C "Histidine (+) C" 6' tt(164)=' 29 H "Histidine (+) HN" 1' tt(165)=' 24 O "Histidine (+) O" 8' tt(166)=' 35 H1 "Histidine (+) HA" 1' tt(167)=' 1 CT "Histidine (+) CB" 6' tt(168)=' 34 HC "Histidine (+) HB" 1' tt(169)=' 5 CC "Histidine (+) CG" 6' tt(170)=' 15 NA "Histidine (+) ND1" 7' tt(171)=' 29 H "Histidine (+) HD1" 1' tt(172)=' 7 CW "Histidine (+) CD2" 6' tt(173)=' 39 H4 "Histidine (+) HD2" 1' tt(174)=' 8 CR "Histidine (+) CE1" 6' tt(175)=' 40 H5 "Histidine (+) HE1" 1' tt(176)=' 15 NA "Histidine (+) NE2" 7' tt(177)=' 29 H "Histidine (+) HE2" 1' tt(178)=' 14 N "Histidine (HD) N" 7' tt(179)=' 1 CT "Histidine (HD) CA" 6' tt(180)=' 2 C "Histidine (HD) C" 6' tt(181)=' 29 H "Histidine (HD) HN" 1' tt(182)=' 24 O "Histidine (HD) O" 8' tt(183)=' 35 H1 "Histidine (HD) HA" 1' tt(184)=' 1 CT "Histidine (HD) CB" 6' tt(185)=' 34 HC "Histidine (HD) HB" 1' tt(186)=' 5 CC "Histidine (HD) CG" 6' tt(187)=' 15 NA "Histidine (HD) ND1" 7' tt(188)=' 29 H "Histidine (HD) HD1" 1' tt(189)=' 6 CV "Histidine (HD) CD2" 6' tt(190)=' 39 H4 "Histidine (HD) HD2" 1' tt(191)=' 8 CR "Histidine (HD) CE1" 6' tt(192)=' 40 H5 "Histidine (HD) HE1" 1' tt(193)=' 16 NB "Histidine (HD) NE2" 7' tt(194)=' 14 N "Histidine (HE) N" 7' tt(195)=' 1 CT "Histidine (HE) CA" 6' tt(196)=' 2 C "Histidine (HE) C" 6' tt(197)=' 29 H "Histidine (HE) HN" 1' tt(198)=' 24 O "Histidine (HE) O" 8' tt(199)=' 35 H1 "Histidine (HE) HA" 1' tt(200)=' 1 CT "Histidine (HE) CB" 6' tt(201)=' 34 HC "Histidine (HE) HB" 1' tt(202)=' 5 CC "Histidine (HE) CG" 6' tt(203)=' 16 NB "Histidine (HE) ND1" 7' tt(204)=' 7 CW "Histidine (HE) CD2" 6' tt(205)=' 39 H4 "Histidine (HE) HD2" 1' tt(206)=' 8 CR "Histidine (HE) CE1" 6' tt(207)=' 40 H5 "Histidine (HE) HE1" 1' tt(208)=' 15 NA "Histidine (HE) NE2" 7' tt(209)=' 29 H "Histidine (HE) HE2" 1' tt(210)=' 14 N "Aspartic Acid N" 7' tt(211)=' 1 CT "Aspartic Acid CA" 6' tt(212)=' 2 C "Aspartic Acid C" 6' tt(213)=' 29 H "Aspartic Acid HN" 1' tt(214)=' 24 O "Aspartic Acid O" 8' tt(215)=' 35 H1 "Aspartic Acid HA" 1' tt(216)=' 1 CT "Aspartic Acid CB" 6' tt(217)=' 34 HC "Aspartic Acid HB" 1' tt(218)=' 2 C "Aspartic Acid CG" 6' tt(219)=' 25 O2 "Aspartic Acid OD" 8' tt(220)=' 14 N "Asparagine N" 7' tt(221)=' 1 CT "Asparagine CA" 6' tt(222)=' 2 C "Asparagine C" 6' tt(223)=' 29 H "Asparagine HN" 1' tt(224)=' 24 O "Asparagine O" 8' tt(225)=' 35 H1 "Asparagine HA" 1' tt(226)=' 1 CT "Asparagine CB" 6' tt(227)=' 34 HC "Asparagine HB" 1' tt(228)=' 2 C "Asparagine CG" 6' tt(229)=' 24 O "Asparagine OD1" 8' tt(230)=' 14 N "Asparagine ND2" 7' tt(231)=' 29 H "Asparagine HD2" 1' tt(232)=' 14 N "Glutamic Acid N" 7' tt(233)=' 1 CT "Glutamic Acid CA" 6' tt(234)=' 2 C "Glutamic Acid C" 6' tt(235)=' 29 H "Glutamic Acid HN" 1' tt(236)=' 24 O "Glutamic Acid O" 8' tt(237)=' 35 H1 "Glutamic Acid HA" 1' tt(238)=' 1 CT "Glutamic Acid CB" 6' tt(239)=' 34 HC "Glutamic Acid HB" 1' tt(240)=' 1 CT "Glutamic Acid CG" 6' tt(241)=' 34 HC "Glutamic Acid HG" 1' tt(242)=' 2 C "Glutamic Acid CD" 6' tt(243)=' 25 O2 "Glutamic Acid OE" 8' tt(244)=' 14 N "Glutamine N" 7' tt(245)=' 1 CT "Glutamine CA" 6' tt(246)=' 2 C "Glutamine C" 6' tt(247)=' 29 H "Glutamine HN" 1' tt(248)=' 24 O "Glutamine O" 8' tt(249)=' 35 H1 "Glutamine HA" 1' tt(250)=' 1 CT "Glutamine CB" 6' tt(251)=' 34 HC "Glutamine HB" 1' tt(252)=' 1 CT "Glutamine CG" 6' tt(253)=' 34 HC "Glutamine HG" 1' tt(254)=' 2 C "Glutamine CD" 6' tt(255)=' 24 O "Glutamine OE1" 8' tt(256)=' 14 N "Glutamine NE2" 7' tt(257)=' 29 H "Glutamine HE2" 1' tt(258)=' 14 N "Methionine N" 7' tt(259)=' 1 CT "Methionine CA" 6' tt(260)=' 2 C "Methionine C" 6' tt(261)=' 29 H "Methionine HN" 1' tt(262)=' 24 O "Methionine O" 8' tt(263)=' 35 H1 "Methionine HA" 1' tt(264)=' 1 CT "Methionine CB" 6' tt(265)=' 34 HC "Methionine HB" 1' tt(266)=' 1 CT "Methionine CG" 6' tt(267)=' 35 H1 "Methionine HG" 1' tt(268)=' 26 S "Methionine SD" 16' tt(269)=' 1 CT "Methionine CE" 6' tt(270)=' 35 H1 "Methionine HE" 1' tt(271)=' 14 N "Lysine N" 7' tt(272)=' 1 CT "Lysine CA" 6' tt(273)=' 2 C "Lysine C" 6' tt(274)=' 29 H "Lysine HN" 1' tt(275)=' 24 O "Lysine O" 8' tt(276)=' 35 H1 "Lysine HA" 1' tt(277)=' 1 CT "Lysine CB" 6' tt(278)=' 34 HC "Lysine HB" 1' tt(279)=' 1 CT "Lysine CG" 6' tt(280)=' 34 HC "Lysine HG" 1' tt(281)=' 1 CT "Lysine CD" 6' tt(282)=' 34 HC "Lysine HD" 1' tt(283)=' 1 CT "Lysine CE" 6' tt(284)=' 38 HP "Lysine HE" 1' tt(285)=' 20 N3 "Lysine NZ" 7' tt(286)=' 29 H "Lysine HZ" 1' tt(287)=' 14 N "Arginine N" 7' tt(288)=' 1 CT "Arginine CA" 6' tt(289)=' 2 C "Arginine C" 6' tt(290)=' 29 H "Arginine HN" 1' tt(291)=' 24 O "Arginine O" 8' tt(292)=' 35 H1 "Arginine HA" 1' tt(293)=' 1 CT "Arginine CB" 6' tt(294)=' 34 HC "Arginine HB" 1' tt(295)=' 1 CT "Arginine CG" 6' tt(296)=' 34 HC "Arginine HG" 1' tt(297)=' 1 CT "Arginine CD" 6' tt(298)=' 35 H1 "Arginine HD" 1' tt(299)=' 19 N2 "Arginine NE" 7' tt(300)=' 29 H "Arginine HE" 1' tt(301)=' 3 CA "Arginine CZ" 6' tt(302)=' 19 N2 "Arginine NH" 7' tt(303)=' 29 H "Arginine HH" 1' tt(304)=' 14 N "Ornithine N" 7' tt(305)=' 1 CT "Ornithine CA" 6' tt(306)=' 2 C "Ornithine C" 6' tt(307)=' 29 H "Ornithine HN" 1' tt(308)=' 24 O "Ornithine O" 8' tt(309)=' 35 H1 "Ornithine HA" 1' tt(310)=' 1 CT "Ornithine CB" 6' tt(311)=' 34 HC "Ornithine HB" 1' tt(312)=' 1 CT "Ornithine CG" 6' tt(313)=' 34 HC "Ornithine HG" 1' tt(314)=' 1 CT "Ornithine CD" 6' tt(315)=' 38 HP "Ornithine HD" 1' tt(316)=' 20 N3 "Ornithine NE" 7' tt(317)=' 29 H "Ornithine HE" 1' tt(318)=' 14 N "MethylAlanine N" 7' tt(319)=' 1 CT "MethylAlanine CA" 6' tt(320)=' 2 C "MethylAlanine C" 6' tt(321)=' 29 H "MethylAlanine HN" 1' tt(322)=' 24 O "MethylAlanine O" 8' tt(323)=' 1 CT "MethylAlanine CB" 6' tt(324)=' 34 HC "MethylAlanine HB" 1' tt(325)=' 14 N "Pyroglutamate N" 7' tt(326)=' 1 CT "Pyroglutamate CA" 6' tt(327)=' 2 C "Pyroglutamate C" 6' tt(328)=' 29 H "Pyroglutamate HN" 1' tt(329)=' 24 O "Pyroglutamate O" 8' tt(330)=' 35 H1 "Pyroglutamate HA" 1' tt(331)=' 1 CT "Pyroglutamate CB" 6' tt(332)=' 34 HC "Pyroglutamate HB" 1' tt(333)=' 1 CT "Pyroglutamate CG" 6' tt(334)=' 34 HC "Pyroglutamate HG" 1' tt(335)=' 2 C "Pyroglutamate CD" 6' tt(336)=' 24 O "Pyroglutamate OE" 8' tt(337)=' 2 C "Formyl C" 6' tt(338)=' 0 H "Formyl H" 1' tt(339)=' 24 O "Formyl O" 8' tt(340)=' 1 CT "Acetyl CA" 6' tt(341)=' 34 HC "Acetyl HA" 1' tt(342)=' 2 C "Acetyl C" 6' tt(343)=' 24 O "Acetyl O" 8' tt(344)=' 14 N "C-Term Amide N" 7' tt(345)=' 29 H "C-Term Amide HN" 1' tt(346)=' 14 N "N-MeAmide N" 7' tt(347)=' 29 H "N-MeAmide HN" 1' tt(348)=' 1 CT "N-MeAmide C" 6' tt(349)=' 35 H1 "N-MeAmide HC" 1' tt(350)=' 20 N3 "N-Term GLY N" 7' tt(351)=' 1 CT "N-Term GLY CA" 6' tt(352)=' 2 C "N-Term GLY C" 6' tt(353)=' 29 H "N-Term GLY HN" 1' tt(354)=' 24 O "N-Term GLY O" 8' tt(355)=' 35 H1 "N-Term GLY HA" 1' tt(356)=' 20 N3 "N-Term ALA N" 7' tt(357)=' 1 CT "N-Term ALA CA" 6' tt(358)=' 2 C "N-Term ALA C" 6' tt(359)=' 29 H "N-Term ALA HN" 1' tt(360)=' 24 O "N-Term ALA O" 8' tt(361)=' 35 H1 "N-Term ALA HA" 1' tt(362)=' 20 N3 "N-Term VAL N" 7' tt(363)=' 1 CT "N-Term VAL CA" 6' tt(364)=' 2 C "N-Term VAL C" 6' tt(365)=' 29 H "N-Term VAL HN" 1' tt(366)=' 24 O "N-Term VAL O" 8' tt(367)=' 35 H1 "N-Term VAL HA" 1' tt(368)=' 20 N3 "N-Term LEU N" 7' tt(369)=' 1 CT "N-Term LEU CA" 6' tt(370)=' 2 C "N-Term LEU C" 6' tt(371)=' 29 H "N-Term LEU HN" 1' tt(372)=' 24 O "N-Term LEU O" 8' tt(373)=' 35 H1 "N-Term LEU HA" 1' tt(374)=' 20 N3 "N-Term ILE N" 7' tt(375)=' 1 CT "N-Term ILE CA" 6' tt(376)=' 2 C "N-Term ILE C" 6' tt(377)=' 29 H "N-Term ILE HN" 1' tt(378)=' 24 O "N-Term ILE O" 8' tt(379)=' 35 H1 "N-Term ILE HA" 1' tt(380)=' 20 N3 "N-Term SER N" 7' tt(381)=' 1 CT "N-Term SER CA" 6' tt(382)=' 2 C "N-Term SER C" 6' tt(383)=' 29 H "N-Term SER HN" 1' tt(384)=' 24 O "N-Term SER O" 8' tt(385)=' 35 H1 "N-Term SER HA" 1' tt(386)=' 20 N3 "N-Term THR N" 7' tt(387)=' 1 CT "N-Term THR CA" 6' tt(388)=' 2 C "N-Term THR C" 6' tt(389)=' 29 H "N-Term THR HN" 1' tt(390)=' 24 O "N-Term THR O" 8' tt(391)=' 35 H1 "N-Term THR HA" 1' tt(392)=' 20 N3 "N-Term CYS (-SH) N" 7' tt(393)=' 1 CT "N-Term CYS (-SH) CA" 6' tt(394)=' 2 C "N-Term CYS (-SH) C" 6' tt(395)=' 29 H "N-Term CYS (-SH) HN" 1' tt(396)=' 24 O "N-Term CYS (-SH) O" 8' tt(397)=' 35 H1 "N-Term CYS (-SH) HA" 1' tt(398)=' 20 N3 "N-Term CYS (-SS-) N" 7' tt(399)=' 1 CT "N-Term CYS (-SS-) CA" 6' tt(400)=' 2 C "N-Term CYS (-SS-) C" 6' tt(401)=' 29 H "N-Term CYS (-SS-) HN" 1' tt(402)=' 24 O "N-Term CYS (-SS-) O" 8' tt(403)=' 35 H1 "N-Term CYS (-SS-) HA" 1' tt(404)=' 20 N3 "N-Term PRO N" 7' tt(405)=' 1 CT "N-Term PRO CA" 6' tt(406)=' 2 C "N-Term PRO C" 6' tt(407)=' 29 H "N-Term PRO HN" 1' tt(408)=' 24 O "N-Term PRO O" 8' tt(409)=' 35 H1 "N-Term PRO HA" 1' tt(410)=' 1 CT "N-Term PRO CD" 6' tt(411)=' 38 HP "N-Term PRO HD" 1' tt(412)=' 20 N3 "N-Term PHE N" 7' tt(413)=' 1 CT "N-Term PHE CA" 6' tt(414)=' 2 C "N-Term PHE C" 6' tt(415)=' 29 H "N-Term PHE HN" 1' tt(416)=' 24 O "N-Term PHE O" 8' tt(417)=' 35 H1 "N-Term PHE HA" 1' tt(418)=' 20 N3 "N-Term TYR N" 7' tt(419)=' 1 CT "N-Term TYR CA" 6' tt(420)=' 2 C "N-Term TYR C" 6' tt(421)=' 29 H "N-Term TYR HN" 1' tt(422)=' 24 O "N-Term TYR O" 8' tt(423)=' 35 H1 "N-Term TYR HA" 1' tt(424)=' 20 N3 "N-Term TRP N" 7' tt(425)=' 1 CT "N-Term TRP CA" 6' tt(426)=' 2 C "N-Term TRP C" 6' tt(427)=' 29 H "N-Term TRP HN" 1' tt(428)=' 24 O "N-Term TRP O" 8' tt(429)=' 35 H1 "N-Term TRP HA" 1' tt(430)=' 20 N3 "N-Term HIS (+) N" 7' tt(431)=' 1 CT "N-Term HIS (+) CA" 6' tt(432)=' 2 C "N-Term HIS (+) C" 6' tt(433)=' 29 H "N-Term HIS (+) HN" 1' tt(434)=' 24 O "N-Term HIS (+) O" 8' tt(435)=' 35 H1 "N-Term HIS (+) HA" 1' tt(436)=' 20 N3 "N-Term HIS (HD) N" 7' tt(437)=' 1 CT "N-Term HIS (HD) CA" 6' tt(438)=' 2 C "N-Term HIS (HD) C" 6' tt(439)=' 29 H "N-Term HIS (HD) HN" 1' tt(440)=' 24 O "N-Term HIS (HD) O" 8' tt(441)=' 35 H1 "N-Term HIS (HD) HA" 1' tt(442)=' 20 N3 "N-Term HIS (HE) N" 7' tt(443)=' 1 CT "N-Term HIS (HE) CA" 6' tt(444)=' 2 C "N-Term HIS (HE) C" 6' tt(445)=' 29 H "N-Term HIS (HE) HN" 1' tt(446)=' 24 O "N-Term HIS (HE) O" 8' tt(447)=' 35 H1 "N-Term HIS (HE) HA" 1' tt(448)=' 20 N3 "N-Term ASP N" 7' tt(449)=' 1 CT "N-Term ASP CA" 6' tt(450)=' 2 C "N-Term ASP C" 6' tt(451)=' 29 H "N-Term ASP HN" 1' tt(452)=' 24 O "N-Term ASP O" 8' tt(453)=' 35 H1 "N-Term ASP HA" 1' tt(454)=' 20 N3 "N-Term ASN N" 7' tt(455)=' 1 CT "N-Term ASN CA" 6' tt(456)=' 2 C "N-Term ASN C" 6' tt(457)=' 29 H "N-Term ASN HN" 1' tt(458)=' 24 O "N-Term ASN O" 8' tt(459)=' 35 H1 "N-Term ASN HA" 1' tt(460)=' 20 N3 "N-Term GLU N" 7' tt(461)=' 1 CT "N-Term GLU CA" 6' tt(462)=' 2 C "N-Term GLU C" 6' tt(463)=' 29 H "N-Term GLU HN" 1' tt(464)=' 24 O "N-Term GLU O" 8' tt(465)=' 35 H1 "N-Term GLU HA" 1' tt(466)=' 20 N3 "N-Term GLN N" 7' tt(467)=' 1 CT "N-Term GLN CA" 6' tt(468)=' 2 C "N-Term GLN C" 6' tt(469)=' 29 H "N-Term GLN HN" 1' tt(470)=' 24 O "N-Term GLN O" 8' tt(471)=' 35 H1 "N-Term GLN HA" 1' tt(472)=' 20 N3 "N-Term MET N" 7' tt(473)=' 1 CT "N-Term MET CA" 6' tt(474)=' 2 C "N-Term MET C" 6' tt(475)=' 29 H "N-Term MET HN" 1' tt(476)=' 24 O "N-Term MET O" 8' tt(477)=' 35 H1 "N-Term MET HA" 1' tt(478)=' 20 N3 "N-Term LYS N" 7' tt(479)=' 1 CT "N-Term LYS CA" 6' tt(480)=' 2 C "N-Term LYS C" 6' tt(481)=' 29 H "N-Term LYS HN" 1' tt(482)=' 24 O "N-Term LYS O" 8' tt(483)=' 35 H1 "N-Term LYS HA" 1' tt(484)=' 20 N3 "N-Term ARG N" 7' tt(485)=' 1 CT "N-Term ARG CA" 6' tt(486)=' 2 C "N-Term ARG C" 6' tt(487)=' 29 H "N-Term ARG HN" 1' tt(488)=' 24 O "N-Term ARG O" 8' tt(489)=' 35 H1 "N-Term ARG HA" 1' tt(490)=' 20 N3 "N-Term ORN N" 7' tt(491)=' 1 CT "N-Term ORN CA" 6' tt(492)=' 2 C "N-Term ORN C" 6' tt(493)=' 29 H "N-Term ORN HN" 1' tt(494)=' 24 O "N-Term ORN O" 8' tt(495)=' 35 H1 "N-Term ORN HA" 1' tt(496)=' 20 N3 "N-Term AIB N" 7' tt(497)=' 1 CT "N-Term AIB CA" 6' tt(498)=' 2 C "N-Term AIB C" 6' tt(499)=' 29 H "N-Term AIB HN" 1' tt(500)=' 24 O "N-Term AIB O" 8' tt(501)=' 14 N "C-Term GLY N" 7' tt(502)=' 1 CT "C-Term GLY CA" 6' tt(503)=' 2 C "C-Term GLY C" 6' tt(504)=' 29 H "C-Term GLY HN" 1' tt(505)=' 25 O2 "C-Term GLY OXT" 8' tt(506)=' 35 H1 "C-Term GLY HA" 1' tt(507)=' 14 N "C-Term ALA N" 7' tt(508)=' 1 CT "C-Term ALA CA" 6' tt(509)=' 2 C "C-Term ALA C" 6' tt(510)=' 29 H "C-Term ALA HN" 1' tt(511)=' 25 O2 "C-Term ALA OXT" 8' tt(512)=' 35 H1 "C-Term ALA HA" 1' tt(513)=' 14 N "C-Term VAL N" 7' tt(514)=' 1 CT "C-Term VAL CA" 6' tt(515)=' 2 C "C-Term VAL C" 6' tt(516)=' 29 H "C-Term VAL HN" 1' tt(517)=' 25 O2 "C-Term VAL OXT" 8' tt(518)=' 35 H1 "C-Term VAL HA" 1' tt(519)=' 14 N "C-Term LEU N" 7' tt(520)=' 1 CT "C-Term LEU CA" 6' tt(521)=' 2 C "C-Term LEU C" 6' tt(522)=' 29 H "C-Term LEU HN" 1' tt(523)=' 25 O2 "C-Term LEU OXT" 8' tt(524)=' 35 H1 "C-Term LEU HA" 1' tt(525)=' 14 N "C-Term ILE N" 7' tt(526)=' 1 CT "C-Term ILE CA" 6' tt(527)=' 2 C "C-Term ILE C" 6' tt(528)=' 29 H "C-Term ILE HN" 1' tt(529)=' 25 O2 "C-Term ILE OXT" 8' tt(530)=' 35 H1 "C-Term ILE HA" 1' tt(531)=' 14 N "C-Term SER N" 7' tt(532)=' 1 CT "C-Term SER CA" 6' tt(533)=' 2 C "C-Term SER C" 6' tt(534)=' 29 H "C-Term SER HN" 1' tt(535)=' 25 O2 "C-Term SER OXT" 8' tt(536)=' 35 H1 "C-Term SER HA" 1' tt(537)=' 14 N "C-Term THR N" 7' tt(538)=' 1 CT "C-Term THR CA" 6' tt(539)=' 2 C "C-Term THR C" 6' tt(540)=' 29 H "C-Term THR HN" 1' tt(541)=' 25 O2 "C-Term THR OXT" 8' tt(542)=' 35 H1 "C-Term THR HA" 1' tt(543)=' 14 N "C-Term CYS (-SH) N" 7' tt(544)=' 1 CT "C-Term CYS (-SH) CA" 6' tt(545)=' 2 C "C-Term CYS (-SH) C" 6' tt(546)=' 29 H "C-Term CYS (-SH) HN" 1' tt(547)=' 25 O2 "C-Term CYS (-SH) OXT" 8' tt(548)=' 35 H1 "C-Term CYS (-SH) HA" 1' tt(549)=' 14 N "C-Term CYS (-SS-) N" 7' tt(550)=' 1 CT "C-Term CYS (-SS-) CA" 6' tt(551)=' 2 C "C-Term CYS (-SS-) C" 6' tt(552)=' 29 H "C-Term CYS (-SS-) HN" 1' tt(553)=' 25 O2 "C-Term CYS (-SS-) OXT" 8' tt(554)=' 35 H1 "C-Term CYS (-SS-) HA" 1' tt(555)=' 14 N "C-Term PRO N" 7' tt(556)=' 1 CT "C-Term PRO CA" 6' tt(557)=' 2 C "C-Term PRO C" 6' tt(558)=' 25 O2 "C-Term PRO OXT" 8' tt(559)=' 35 H1 "C-Term PRO HA" 1' tt(560)=' 14 N "C-Term PHE N" 7' tt(561)=' 1 CT "C-Term PHE CA" 6' tt(562)=' 2 C "C-Term PHE C" 6' tt(563)=' 29 H "C-Term PHE HN" 1' tt(564)=' 25 O2 "C-Term PHE OXT" 8' tt(565)=' 35 H1 "C-Term PHE HA" 1' tt(566)=' 14 N "C-Term TYR N" 7' tt(567)=' 1 CT "C-Term TYR CA" 6' tt(568)=' 2 C "C-Term TYR C" 6' tt(569)=' 29 H "C-Term TYR HN" 1' tt(570)=' 25 O2 "C-Term TYR OXT" 8' tt(571)=' 35 H1 "C-Term TYR HA" 1' tt(572)=' 14 N "C-Term TRP N" 7' tt(573)=' 1 CT "C-Term TRP CA" 6' tt(574)=' 2 C "C-Term TRP C" 6' tt(575)=' 29 H "C-Term TRP HN" 1' tt(576)=' 25 O2 "C-Term TRP OXT" 8' tt(577)=' 35 H1 "C-Term TRP HA" 1' tt(578)=' 14 N "C-Term HIS (+) N" 7' tt(579)=' 1 CT "C-Term HIS (+) CA" 6' tt(580)=' 2 C "C-Term HIS (+) C" 6' tt(581)=' 29 H "C-Term HIS (+) HN" 1' tt(582)=' 25 O2 "C-Term HIS (+) OXT" 8' tt(583)=' 35 H1 "C-Term HIS (+) HA" 1' tt(584)=' 14 N "C-Term HIS (HD) N" 7' tt(585)=' 1 CT "C-Term HIS (HD) CA" 6' tt(586)=' 2 C "C-Term HIS (HD) C" 6' tt(587)=' 29 H "C-Term HIS (HD) HN" 1' tt(588)=' 25 O2 "C-Term HIS (HD) OXT" 8' tt(589)=' 35 H1 "C-Term HIS (HD) HA" 1' tt(590)=' 14 N "C-Term HIS (HE) N" 7' tt(591)=' 1 CT "C-Term HIS (HE) CA" 6' tt(592)=' 2 C "C-Term HIS (HE) C" 6' tt(593)=' 29 H "C-Term HIS (HE) HN" 1' tt(594)=' 25 O2 "C-Term HIS (HE) OXT" 8' tt(595)=' 35 H1 "C-Term HIS (HE) HA" 1' tt(596)=' 14 N "C-Term ASP N" 7' tt(597)=' 1 CT "C-Term ASP CA" 6' tt(598)=' 2 C "C-Term ASP C" 6' tt(599)=' 29 H "C-Term ASP HN" 1' tt(600)=' 25 O2 "C-Term ASP OXT" 8' tt(601)=' 35 H1 "C-Term ASP HA" 1' tt(602)=' 14 N "C-Term ASN N" 7' tt(603)=' 1 CT "C-Term ASN CA" 6' tt(604)=' 2 C "C-Term ASN C" 6' tt(605)=' 29 H "C-Term ASN HN" 1' tt(606)=' 25 O2 "C-Term ASN OXT" 8' tt(607)=' 35 H1 "C-Term ASN HA" 1' tt(608)=' 14 N "C-Term GLU N" 7' tt(609)=' 1 CT "C-Term GLU CA" 6' tt(610)=' 2 C "C-Term GLU C" 6' tt(611)=' 29 H "C-Term GLU HN" 1' tt(612)=' 25 O2 "C-Term GLU OXT" 8' tt(613)=' 35 H1 "C-Term GLU HA" 1' tt(614)=' 14 N "C-Term GLN N" 7' tt(615)=' 1 CT "C-Term GLN CA" 6' tt(616)=' 2 C "C-Term GLN C" 6' tt(617)=' 29 H "C-Term GLN HN" 1' tt(618)=' 25 O2 "C-Term GLN OXT" 8' tt(619)=' 35 H1 "C-Term GLN HA" 1' tt(620)=' 14 N "C-Term MET N" 7' tt(621)=' 1 CT "C-Term MET CA" 6' tt(622)=' 2 C "C-Term MET C" 6' tt(623)=' 29 H "C-Term MET HN" 1' tt(624)=' 25 O2 "C-Term MET OXT" 8' tt(625)=' 35 H1 "C-Term MET HA" 1' tt(626)=' 14 N "C-Term LYS N" 7' tt(627)=' 1 CT "C-Term LYS CA" 6' tt(628)=' 2 C "C-Term LYS C" 6' tt(629)=' 29 H "C-Term LYS HN" 1' tt(630)=' 25 O2 "C-Term LYS OXT" 8' tt(631)=' 35 H1 "C-Term LYS HA" 1' tt(632)=' 14 N "C-Term ARG N" 7' tt(633)=' 1 CT "C-Term ARG CA" 6' tt(634)=' 2 C "C-Term ARG C" 6' tt(635)=' 29 H "C-Term ARG HN" 1' tt(636)=' 25 O2 "C-Term ARG OXT" 8' tt(637)=' 35 H1 "C-Term ARG HA" 1' tt(638)=' 14 N "C-Term ORN N" 7' tt(639)=' 1 CT "C-Term ORN CA" 6' tt(640)=' 2 C "C-Term ORN C" 6' tt(641)=' 29 H "C-Term ORN HN" 1' tt(642)=' 25 O2 "C-Term ORN OXT" 8' tt(643)=' 35 H1 "C-Term ORN HA" 1' tt(644)=' 14 N "C-Term AIB N" 7' tt(645)=' 1 CT "C-Term AIB CA" 6' tt(646)=' 2 C "C-Term AIB C" 6' tt(647)=' 29 H "C-Term AIB HN" 1' tt(648)=' 25 O2 "C-Term AIB OXT" 8' return end subroutine inip(in,ica,icc,ihn,ico,ich,ia,ih1,ioff,itink) implicit none integer*4 in,ica,icc,ihn,ico,ich,ia,ih1,ioff,itink(*) itink(in) =1+ioff itink(ica)=2+ioff itink(icc)=3+ioff itink(ihn)=4+ioff itink(ico)=5+ioff itink(ich)=6+ioff itink(ia )=7+ioff itink(ih1)=8+ioff return end subroutine hh(ity,x,nt,ia,bt,typ,nat,itink) implicit none integer*4 nt(*),ia,nat,bt(nat,7),typ,itink(*),x,i,ity(*) do 1 i=1,nt(ia) 1 if(ity(bt(ia,i)).eq.x)itink(bt(ia,i))=typ return end