[gmx-users] add missing atoms
zou.you at live.com
Tue Jun 1 00:22:36 CEST 2010
Hi again,Sorry, in "REMARK 470" there is:REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 SER A 2 OG REMARK 470 GLN A 678 CA C O CB CG CD OE1 NE2 REMARK 470 SER B 2 OG REMARK 470 GLY B 679 CA C O This means there are missing atoms. Is it possible to add these atoms from other residue what are SER and GLN and GLY?( Copy and Paste OG from other
SER for example?) I think after EM these are fixed, it is true?
> Hi everyone,
> I have one question about adding atoms that are missing in residue. This atom is OG in SER amino acid. I don't know how can I add this atom to my residue. If I have to add this atom manually how can I find coordinates of that? Or If there is server or software to do this I will be happy if you suggest me its.>
There's no automated GROMACS tool, and I haven't used any other particular tool for the task. For just one atom + hydrogen, you're probably fine to guess approximate coordinates and use EM to fix it.
Hotmail: Trusted email with Microsoft’s powerful SPAM protection.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users