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[ccp4bb]: maintain conformation of R3N(+)H in refmac
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I am refining a structure that contains an inhibitor featuring a R3N(+)H group
(I am quite certain that the N is protonated). The problem is that I do not
know how to tell refmac to keep the H whith the result that I get a flat R3N
after refinement. The structure of the inhibitor is not in the standard
library so I had to create my own description with the monomer library
scetcher (where I used an energy minimised pdb of the inhibitor with Hs).
what am I doing wrong? Any suggestions are highly appreciated.
Dirk Reinert Universität Freiburg (FRG)
Institut für Organische Chemie und Biochemie
Alberstr. 21 D-79104 Freiburg
Phone: +49 761 2036088
Fax: +49 761 2036161