residue numbering in dimers and trimers

From: Joseph Nachman <>
Date: Thu 30 Aug 2001 12:41:48 -0400 (EDT)

Hello Ambers -

I'm trying to run an SA simulation on a protein that seems to be a
heterodimer (in the crytal structure it is actually a dimer of dimers).
The numbering scheme in the PDB file is such that it is easy to indentify
the monomers, but I know that tleap will number all the residues
sequentially, which can be a bit of a pain when one when one wants to
restrain the same residues in both monomers, and later when translating
the *.xyz or *.crd files back into *.pdb ones. I wonder if there is any
way to persuade tleap to preserve the original numbering scheme from the
*.pdb file (or any numbering scheme which will allow easy identification
of the monomers).

Thanks in advance,


Joseph Nachman				Department of Biochemistry		University of Toronto
					Medical Sciences Building
tel: +1 416 978-5510			Toronto, Ontario M5S 1A8
fax: +1 416 978-8548			Canada
Received on Thu Aug 30 2001 - 09:41:48 PDT
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