AMBER Archive (2003)

Subject: ptraj generated PDB files

From: Fabian Boes (fabian.boes_at_po.uni-stuttgart.de)
Date: Fri May 16 2003 - 09:01:38 CDT

hello ...

... i've noticed that in a ptraj generated pdb file the order of the atoms for each residue are a little bit different then in the original pdb file from the database. the C and O atoms appear at the end of the residue. is this known to others? any solution how to get the atoms in the "right" order like in the original pdb file?

ptraj generated:

ATOM 49 N LYS
ATOM 50 CA LYS
ATOM 51 CB LYS
ATOM 52 CG LYS
ATOM 53 CD LYS
ATOM 54 CE LYS
ATOM 55 NZ LYS
ATOM 56 C LYS <----
ATOM 57 O LYS <----

original pdb file:

ATOM 49 N LYS
ATOM 50 CA LYS
ATOM 51 C LYS <----
ATOM 52 O LYS <----
ATOM 53 CB LYS
ATOM 54 CG LYS
ATOM 55 CD LYS
ATOM 56 CE LYS
ATOM 57 NZ LYS

Sincerly,

Fabian

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Fabian Bös

Institute of Technical Biochemistry
University of Stuttgart / Germany

Phone: +49-711-6857481
Fax: +49-711-6853196
Email: fabian.boes_at_po.uni-stuttgart.de

http://www.itb.uni-stuttgart.de
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