include 'COMMON.SBRIDGE'
include 'COMMON.TEMPFAC'
character*50 tytul
- character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
dimension ica(maxres)
+ character*1 chainid(32) /'A','B','C','D','E','F','G','H','I','J',
+ & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z',
+ & '1','2','3','4','5','6'/
write (ipdb,'(3a,1pe15.5,a,0pf7.2)') 'REMARK ',tytul(:20),
& ' ENERGY ',etot,' RMS ',rmsd
+ do i=1,nss
+ ici=ireschain(ihpb(i)-nres)
+ icj=ireschain(jhpb(i)-nres)
+ iri=ihpb(i)-chain_border(1,ici)+1-nres
+ irj=jhpb(i)-chain_border(1,icj)+1-nres
+c write (iout,*) ihpb(i),ici,iri,jhpb(i),icj,irj
+ write(ipdb,'(a6,i4,1x,a3,1x,a1,i5,4x,a3,1x,a1,i5,38x,f5.2)')
+ & 'SSBOND',i,'CYS',chainid(ici),iri,'CYS',chainid(icj),irj,
+ & dist(ihpb(i),jhpb(i))
+ enddo
iatom=0
ichain=1
ires=0
+ iti_prev=0
do i=nnt,nct
iti=itype(i)
if (iti.eq.ntyp1) then
- ichain=ichain+1
ires=0
- write (ipdb,'(a)') 'TER'
+ if (iti_prev.ne.ntyp1) then
+ write (ipdb,'(a)') 'TER'
+ ichain=ichain+1
+ endif
else
ires=ires+1
iatom=iatom+1
& ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
endif
endif
+ iti_prev=iti
enddo
write (ipdb,'(a)') 'TER'
do i=nnt,nct-1