CCL: PDB file format : List of atom name / element type correspondance
- From: "Peter Schmidtke"
<pschmidtke]|[mmb.pcb.ub.es>
- Subject: CCL: PDB file format : List of atom name / element type
correspondance
- Date: Thu, 5 Mar 2009 06:55:18 -0500
Sent to CCL by: "Peter Schmidtke" [pschmidtke**mmb.pcb.ub.es]
Dear CCL subscribers,
I am looking for a list of atom names that occur in PDB files and their
corresponding elements. Normally the PDB file convention says that the element
has to be given explicitely in the column 77-78. Unfortunately, this is
currently not systematically the case within the PDB and for PDB files saved
with software packages (some commercial software I won't mention here and other
packages).
Last, Softwares often change atom names before output, in order to encode
program internal atom types.
Is there any way to guess the element from the atom name or is there any
translation list out there?
Thanks in advance.
Peter Schmidtke
----------------------
PhD Student at the Molecular Modeling and Bioinformatics Group
Dep. Physical Chemistry
Faculty of Pharmacy
University of Barcelona