Coot chain ID

From: Dipankar Manna
Date: 14 April 2012 07:55

Dear All,

I fitted a ligand into a structure along with SO4 and waters (COOT). Then I did the "Merge Molecules" and did the refinement. In output PDB file the chain ID sequence is showing B, A, C( ligand, protein and SO4 respectively) and the ATOM numbering is starting from ligand (Chain B instead of Chain A). How can I make the sequence A, B and C (Protein, ligand and SO4).

Best wishes

Dipankar

----------
From: Antony Oliver

Dipankar,

A little bit of cut-and-paste in a good text editor will sort that out fairly easily. 

Tony.

Sent from my iPhone

----------
From: Bernhard Lechtenberg
In Coot you can use

Extensions -> Modelling -> Reorder Chains

Bernahrd
--
Bernhard Lechtenberg

________________________________________________________________________

----------
From: Eleanor Dodson
Edit,  or use coot to reorder chains

If you read that edited pdb into pdbset

pdbset xyzin edited.pdb xyzout edited-and-renumbered.pdb

end

I think the renumbering happens automatically..

Eleanor