In fact the old PROCHECK which is still distributed with CCP4 I think
does it - I am not sure that it obeys any current PDB criteria, bur it
will give you two matching files.
Eleanor
James Stroud wrote:
You seem to have two different criteria listed, one more general than
the other:
1. You need two or more PDB files to have the side chain atoms in the
same order.
2. You need a specific ordering of side chain atoms applied to all PDB
files.
The former is easier because it doesn't require some committee to waste
their time agreeing on an ordering.
If the latter suffices and it is a one-off task, then I can do it for
you. I have an API for this kind of thing, but it is not documented...yet.
James
On Aug 20, 2010, at 9:50 AM, Charles W. Carter, Jr wrote:
Is there a program that will read in a pdb coordinate file and
re-order the side chain atoms in each residue according to a standard
order?
I've a program that compares two files for the same structure, but
requires that the order of the atoms be the same in both cases. I'm
using a variety of files in which the residue atoms are ordered either
main chain first or side-chain first. I've not found a suitable
program in the CCP4 suite, though one might exist. MOLEMAN2 doesn't
seem suitable, either.
Thanks,
Charlie
