AMBER Archive (2009)

Subject: Re: [AMBER] Problem with nonstandard residues

From: moitrayee_at_mbu.iisc.ernet.in
Date: Tue May 19 2009 - 08:10:00 CDT

Thanks a lot for the mail. I have already renamed the atoms in the pdb file
1QF6_TSB.pdb according to the atom names in TSB.in. The previous error showed
after these modifications. I am attaching the pdb and prepi files.
It would be great if you please suggest what might be the problem.

Sincere Regards
Moitrayee

> On Tue, May 19, 2009, moitrayee_at_mbu.iisc.ernet.in wrote:
>
>> Loading Prep file: ./TSB.in
>> Loading PDB file: ./1QF6_TSB.pdb
>> Added missing heavy atom: .R<TSB 644>.A<O3 16>
>> Added missing heavy atom: .R<TSB 644>.A<P1 17>
>
> It looks like the atom names in the TSB.in file do not match the atom names in
> the PDB file for residue TSB. You will have to modify one or the other of
> these files to make them consistent.
>
> ...dac
>
>
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