NPRO.tgz
When there is N-terminal proline in the second chain, PDBXYZ assigns atom type 59/60 to CD/HD, while the correct atom type should be 245/246 (all referring to amoebabio18). See the example attached.
I think this is related to Line 968-972 in pdbxyz.f
c proline residue (PRO)
c
else if (resname .eq. 'PRO') then
call findatm (' CB ',start,stop,i)
call oldatm (i,k,cai,ires)
call findatm (' CG ',start,stop,i)
call oldatm (i,k+2,n-1,ires)
call findatm (' CD ',start,stop,i)
if (ires .eq. 1) then
call oldatm (i,469,n-1,ires)
else
call oldatm (i,k+4,n-1,ires)
end if
NPRO.tgz When there is N-terminal proline in the second chain, PDBXYZ assigns atom type 59/60 to CD/HD, while the correct atom type should be 245/246 (all referring to amoebabio18). See the example attached. I think this is related to Line 968-972 in pdbxyz.f