[Chimera-users] Chimera vs Amber, which one digresses from the average pdb rules?
meng at cgl.ucsf.edu
Fri Nov 23 10:39:47 PST 2007
In Chimera we have worked to create PDB files in the correct format,
as described at the PDB web site:
We also have a brief intro to this format in the Chimera documentation:
We decided the best approach would be to follow the format standard,
including recent changes. However, lots of other programs don't
follow the standard, and when using multiple programs it is usually
necessary to hand-edit or use scripts to convert files.
In version 2.3 PDB format, the atom name occupies columns 13-16 with
the element symbol right-justified in 13-14. So if the element
symbol is one character, it is supposed to be in column 14, not 13, i.e.
C315 should be 5C31. The output you are getting follows this role.
In version 3.0 PDB format, that is still true, except for hydrogen
Both versions follow the HETATM/ATOM rules I mentioned earlier.
Elaine C. Meng, Ph.D. meng at cgl.ucsf.edu
UCSF Computer Graphics Lab and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco
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