[MMTK] PDB files with modified residues like MSE (selenomethionine)
mmtk at maubp.freeserve.co.uk
Fri Jan 20 20:10:52 CET 2006
>>I'm trying to load PDB file 1PYM, but have run into a problem with
>>modified amino acid residues, held as HETATM entries.
> What I have done in the past was change HETATM to ATOM in the pdb file
> and add MSE to the group database. I don't remember if Se is in the
> atom database or not.
Thanks for that. I was hoping for a more elegant solution, as I'd also
like to deal with PDB file 1MRO as well, which uses the following five
HETNAM MHS N1-METHYLATED HISTIDINE
HETNAM AGM 4-METHYL-ARGININE
HETNAM MGN 2-METHYL-GLUTAMINE
HETNAM GL3 THIOGLYCIN
HETNAM SMC S-METHYLCYSTEINE
But anyway, I think I can cope with "fixing" a couple of PDB files by hand.
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