Raji Edayathumangalam wrote:
Thanks everyone for all your suggestions.
What's the issue? Each residue has one CSV value (per residue value) and the PDB line contains many
lines of B-values per residue. This would leave us with no easy one-to-one line correlation between
the B-value column and the CSV column. From what I understand, that would rule out a simple cut-and-
paste in nedit solution. Basically, the student wanted to colour the molecule by chemical shift.
The SOLUTION: Many folks have apparently had the same issue before and therefore, someone (aka
Warren Delano, I guess), wrote a script for precisely the same and posted an example script on the
PymolWiki.
Oh dear - too late :-(. You can do it in Coot too! (The solution is on
the Coot Wiki now)
http://xanana.ucsc.edu/~wgscott/xtal/wiki/index.php/Coot#Example_Scheme_Script_7:_Applying_arbitrary_value_to_.22B.22_factor_column
Paul.
