Ionizable groups

Peter Swaren peter at ecstasy.cemes.fr
Wed Jul 5 08:50:00 EST 1995


--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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