Hi,
I have a 3 chain poly-peptide and am generating the psf and pdb file
using generate.inp.
As I have done before I used the Suggest option in moleman and placed
the OT1 and OT2 atoms at the end of each chain and then put them
together in XPLOR. But this time around I am having a problem with the
OT2 atom of the C-chain (the last chain)
******
ATOM 148 OT1 PRO 67 -0.201 5.488 29.242 1.00 20.00
Cad3
ATOM 149 OT2 PRO 67 9999.0009999.0009999.000 1.00 20.00
Cad3
ATOM 150 C PRO 67 -0.983 6.438 29.242 1.00 20.00
Cad3
******
I have tried to change the order of the three chains to see if thereis
anything
wrong with the residue itself but allways the last chain OT2 is missing.
Therefore
I am unable to get the coords for the OT2 atom and a H-build gives me an
error:
******
POWELL: number of degrees of freedom= 39
%ATMCHK-ERR: unknown coordinates for atom "Cad3-67 -PRO -OT "
%ATMCHK-ERR: Unknown coordinates
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
BOMLEV= 0 reached. Program execution will be terminated.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Subroutine DIE called . Terminating
*******
Can anyone suggest a solution? Please?
--
Dr. Balaji Bhyravbhatla
Institute of Molecular Biophysics, FSU
Room 412 -- (850) 644 6547
balaji at sb.fsu.edu
