Hi, I was using Refmac from CCP4 to refine a protein's crystal structure. The methionine has half selenium and half sulfur. I was trying to make alternate conformations and let refmac do the refinement. But it keeps giving me error message as follows:
There is an error in the input coordinate file At least one the chains has 2 residues with the same number Check above to see error ===> Error: Problem with coordinate file <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> Refmac_5.5.0109: Problem with coordinate file And here is my modified pdb file. HETATM 403 N AMSE A 129 *** N HETATM 404 CA AMSE A 129 *** C HETATM 405 CB AMSE A 129 *** C HETATM 406 CG AMSE A 129 *** C HETATM 407 SE AMSE A 129 *** SE HETATM 408 CE AMSE A 129 *** C HETATM 409 C AMSE A 129 *** C HETATM 410 O AMSE A 129 *** O ATOM 411 N BMET A 129 *** N ATOM 412 CA BMET A 129 *** C ATOM 413 CB BMET A 129 *** C ATOM 414 CG BMET A 129 *** C ATOM 415 SD BMET A 129 *** S ATOM 416 CE BMET A 129 *** C ATOM 417 C BMET A 129 *** C ATOM 418 O BMET A 129 *** O I already confirmed with pdb that this is the right format for this case. But refmac doesn't work with it. I wonder if there is any other changes I should make for refmac? Thank you, Ming
