--Dear Everybody again,
Thanks for the answers. What I decided to do was to restore the charge
distributions of termini to that of common backbone according to what Jack
Tanner wrote. But for His I generated the structure and coordinate files as
if they were doubly protonated and I then turned off the charges of the His
side chain in addition to Arg, Lys, Asp, and Glu side-chain charges. At a
later stage when I have included water molecules in my model, I intend to
use these to determine which of the His nitrogen atoms should be protonated.
Then I will turn on all charges (including the side chains of Arg, Lys, Asp,
and Glu as well as His and termini) during the last refinement cycles.
Comments about this?
Peter
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PETER SWAREN
Groupe de cristallographie biologique du LPTF
CEMES/CNRS Tel: +33 62 25 79 63
29 rue Jeanne Marvig Fax: +33 62 25 79 60
31055 TOULOUSE CEDEX E-mail: peter at ecstasy.cemes.fr
FRANCE
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