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
