On 28/06/11 12:13, Katrina L Molland wrote:
I am trying to use Coot to change the numbering of the residues in a PDB file.
The structure contains six semi-identical lettered chains, currently described
as D through I. For some reason, the feature in coot that should allow me to
change them to A-F, as well as change the residue numbering, will only allow me
to alter the first chain. Any ideas? The only other solution I can think of is
to directly alter the text of the PDB file, but the tedious nature of the task
and the possibility of introducing mistakes makes it rather unattractive.
So, IIUC, you can change D -> A, but E -> B fails. E -> B should fail
if there is a B chain already - even if it has only one atom in it.
If there is no B chain, then E -> B should work. If it does not work
you may well have discovered a bug. What does the console say?
You might like to try the following (Calculate -> Scripting -> Scheme):
(change-chain-id 0 "B" "E" 1 1 999)
Where the 0 is the molecule number of the model you are trying to modify
- you might need to change that
and 999 is the last residue number in the chain - you might need to
modify that too.
Paul.
