Re: [ccp4bb] Sorting on residue number in Coot

Protein crystallography Programs for crystallography X-ray detectors
Basic tutorials:
Protein Peptide

CCP4bb navigation

CCP4bb <-- 2007 <-- July 2007 <-- 05 July 2007

Previous message:
Subject: Sorting on residue number in Coot
From: Andrew Gulick gulick {- at -} HWI {- dot -} BUFFALO {- dot -} EDU
Date: 2007-07-05

Next message:
Subject: Re: Sorting on residue number in Coot
From: Paul Emsley emsley {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-07-05

Subject: Re: Sorting on residue number in Coot
From: Edward A Berry eaberry {- at -} LBL {- dot -} GOV
Date: 2007-07-05

Andrew Gulick wrote:

> that the PDB file can be re-ordered? I realize I could use a sort command
> in UNIX however that would be complicated by the presence of multiple chains
> and splitting up the PDB by chain could be as tedious as manually editting.
> Any other easy work-around suggestions from anyone?
>

sort -k5,5 -k6,6n -k3,3 temp.pdb > temp1.pdb

This should sorts alphabetically by chain letter,
then within each chain numerically by residue number,
then within each residue alphabetically by atom name.

If you don't want the last, leave out -k3,3

Could be useful to do it on the fly inside coot, however!

Ed

CCP4bb navigation

CCP4bb <-- 2007 <-- July 2007 <-- 05 July 2007

Previous message:
Subject: Sorting on residue number in Coot
From: Andrew Gulick gulick {- at -} HWI {- dot -} BUFFALO {- dot -} EDU
Date: 2007-07-05

Next message:
Subject: Re: Sorting on residue number in Coot
From: Paul Emsley emsley {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-07-05