c & "rescore(",k,i-2,") =",rescore(k,i-2),
c & "rescore(",k,i-3,") =",rescore(k,i-3)
- sigma_dih(k,i)=(rescore(k,i)+rescore(k,i-1)+
- & rescore(k,i-2)+rescore(k,i-3))/4.0
-c
+ sigma_dih(k,i)=rescore(k,i)+rescore(k,i-1)+
+ & rescore(k,i-2)+rescore(k,i-3)
+ if (read2sigma) sigma_dih(k,i)=sigma_dih(k,i)/4.0
c write (iout,*) "Raw sigmas for dihedral angle restraints"
c write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
c sigma_dih(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
c & "rescore(",k,i-1,") =",rescore(k,i-1),
c & "rescore(",k,i-2,") =",rescore(k,i-2)
c read (ientin,*) sigma_theta(k,i) ! 1st variant
- sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
- & rescore(k,i-2))/3.0
+ sigma_theta(k,i)=rescore(k,i)+rescore(k,i-1)+
+ & rescore(k,i-2)
+ if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0
sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
c sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*