ires=0
do i=nnt,nct
iti=itype(i)
- if (iti.eq.21) then
+ if (iti.eq.ntyp1) then
ichain=ichain+1
ires=0
write (ipdb,'(a)') 'TER'
enddo
write (ipdb,'(a)') 'TER'
do i=nnt,nct-1
- if (itype(i).eq.21) cycle
- if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+ if (itype(i).eq.ntyp1) cycle
+ if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
write (ipdb,30) ica(i),ica(i+1)
- else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
write (ipdb,30) ica(i),ica(i+1),ica(i)+1
- else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
write (ipdb,30) ica(i),ica(i)+1
endif
enddo
write (ipdb,30) ica(nct),ica(nct)+1
endif
do i=1,nss
- write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
+ if (dyn_ss) then
+ write (iunit,30) ica(idssb(i))+1,ica(jdssb(i))+1
+ else
+ write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
+ endif
enddo
write (ipdb,'(a6)') 'ENDMDL'
10 FORMAT ('ATOM',I7,' CA ',A3,1X,A1,I4,4X,3F8.3,f15.3)
write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
enddo
do i=1,nss
- write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
+C write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
+ if (dyn_ss) then
+ write(imol2,'(a6,i4,1x,a3,i7,4x,a3,i7)')
+ & 'SSBOND',i,'CYS',ihpb(i)-1-nres,
+ & 'CYS',jhpb(i)-1-nres
+C & 'SSBOND',i,'CYS',idssb(i)-nnt+1,
+C & 'CYS',jdssb(i)-nnt+1
+ else
+ write(imol2,'(a6,i4,1x,a3,i7,4x,a3,i7)')
+ & 'SSBOND',i,'CYS',ihpb(i)-nnt+1-nres,
+ & 'CYS',jhpb(i)-nnt+1-nres
+ endif
enddo
write (imol2,'(a)') '\@<TRIPOS>SUBSTRUCTURE'
do i=nnt,nct