[ccp4bb]: maintain conformation of R3N(+)H in refmac

[Dirk Reinert <reinert@uni-freiburg.de>]

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

Dear all,
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.


-- 
Dirk Reinert           Universität Freiburg (FRG)
Institut für Organische Chemie und Biochemie
Alberstr. 21                       D-79104 Freiburg

                            Phone:  +49 761 2036088
                              Fax:    +49 761 2036161