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Re: [ccp4bb] PDB file column-cut-paste issues
 

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CCP4bb <-- 2008 <-- February 2008 <-- 07 February 2008
Previous message:
Subject: PDB file column-cut-paste issues
From: Raji Edayathumangalam redayath {- at -} MAIL {- dot -} ROCKEFELLER {- dot -} EDU
Date: 2008-02-07 		Next message:
Subject: Solved: PDB file column-cut-paste issues
From: Raji Edayathumangalam redayath {- at -} MAIL {- dot -} ROCKEFELLER {- dot -} EDU
Date: 2008-02-07


Subject: Re: PDB file column-cut-paste issues
From: Pavel Afonine pafonine {- at -} LBL {- dot -} GOV
Date: 2008-02-07
Hi Raji,

I think phenix.pdbtools can do it (if I correctly understood what you
want to do):

http://www.phenix-online.org/documentation/pdbtools.htm

Example:

phenix.pdbtools model.pdb set_b_iso=25.3 selection="chain A and resname
ALA and name CA"

this will set all B=25 for all CA atoms in all ALA residues of chain A.

Cheers,
Pavel.


Raji Edayathumangalam wrote:
> Hi People,
>
> I post this on behalf of my colleague. My colleague has a file containing chemical-shift values for
> the 150 aa in his structure. He also has the PDB file for the crystal structure. Now, he would like
> to replace the B-factor column with the CS values to make some figures.
>
> It would be easy to yank out the column from the PDB file and paste the column containing the CS
> values. However, there is only one value per residue.
>
> I don't want to ask him to use Moleman to reset B-factor column per residue with the CS value and do
> this 150 times!! Also, the number of lines per amino-acid type is different!!!
>
> How do we do this in a less than manual way?
>
> Thanks.
> Raji
>

CCP4bb navigation

CCP4bb <-- 2008 <-- February 2008 <-- 07 February 2008
Previous message:
Subject: PDB file column-cut-paste issues
From: Raji Edayathumangalam redayath {- at -} MAIL {- dot -} ROCKEFELLER {- dot -} EDU
Date: 2008-02-07 		Next message:
Subject: Solved: PDB file column-cut-paste issues
From: Raji Edayathumangalam redayath {- at -} MAIL {- dot -} ROCKEFELLER {- dot -} EDU
Date: 2008-02-07


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