call reada(weightcard,'WBOND_NUCL',wbond_nucl,0.0D0)
call reada(weightcard,'WCATCAT',wcatcat,0.0d0)
call reada(weightcard,'WCATPROT',wcatprot,0.0d0)
+ call reada(weightcard,'WCATNUCL',wcatnucl,0.0d0)
call reada(weightcard,'WPEPBASE',wpepbase,1.0d0)
call reada(weightcard,'WSCPHO',wscpho,0.0d0)
call reada(weightcard,'WPEPPHO',wpeppho,0.0d0)
weights(47)=wpepbase
weights(48)=wscpho
weights(49)=wpeppho
+ weights(50)=wcatnucl
if(me.eq.king.or..not.out1file) &
write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
do i=1,nres_molec(molec)
itmp=itmp+1
istype(itmp)=sugarcode(sequence(i,molec)(1:1),i)
- itype(itmp,molec)=rescode(i,sequence(i,molec)(1:2),iscode,molec)
+ sequence(i,molec)=sequence(i,molec)(1:2)
+ itype(itmp,molec)=rescode(i,sequence(i,molec),iscode,molec)
enddo
endif
enddo
else if (ndih_constr.lt.0) then
raw_psipred=.true.
+ allocate(idih_constr(nres))
allocate(secprob(3,nres))
allocate(vpsipred(3,nres))
allocate(sdihed(2,nres))