Yet another alternative: you can do this with iotbx.pdb. Loop over the hierarchy in the
standard manner (http://cctbx.sourceforge.net/sbgrid2008/tutorial.html, v1_loop_over_atoms.py)
and insert chain.id = new_chain_id, rg.resseq = new_resseq into the loops. The only trick is
to add the bookkeeping for new_chain_id and new_resseq.
Ralf
----- Original Message ----
From: William Scott <[log in to unmask]>
To: [log in to unmask]
Sent: Thursday, July 31, 2008 4:09:11 PM
Subject: [ccp4bb] sequential renumbering of a messed up pdb file
Hi folks:
I am hoping there is a simple answer I have overlooked to the
following question. I have a pdb file in it that has multiple
residues that have the same number and chain ID, and I want to force
them to be renumbered sequentially. Is there a simple way to do so
(eg, pdbset) or am I doomed to fixing it manually?
Thanks.
Bill Scott
William G. Scott
Contact info:
http://chemistry.ucsc.edu/~wgscott/
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