On Jun 23, 2007, at 11:12 AM, S Datta wrote:

Thanks a lot Eric. You suggest that I modify the input files by putting the cobalt with residues of their own. Do you mean as a separate file or in the methylcobalamin file that i downloaded from the PDB database ? Also one of the ligands to the methylcobalamin is a histidine from the protein.

Change it in the same file. Change the residue name and number, being careful to keep the rest of the columns in the same place. Also make sure that the new residue number isn't the same as some other residue. The fact that protein histidines are coordinating the metal shouldn't be an issue. Let me know if you run into problems. --Eric