[phenixbb] Partially occupied side chains in special position

[Nicholas Keep]

I have an ARG which has nice density for its guanadinium group on a 2 
fold. This is the same conformer from the two copies.  The occupancy of 
this chain is set to 0.5 and a second conformer that does not cross the 
two fold is provided.
There is clearly a repulsion term in phenix refines that moves the 
quanadinium away from the two fold.  Do the atoms of the guanadinum 
group need to have an occupancy of 0.25? Can I specify no repulsion 
between these symmetry elements?

Best wishes
Nick


-- 
Prof Nicholas H. Keep
Executive Dean of School of Science
Professor of Biomolecular Science
Crystallography, Institute for Structural and Molecular Biology,
Department of Biological Sciences
Birkbeck,  University of London,
Malet Street,
Bloomsbury
LONDON
WC1E 7HX

email     n.keep at mail.cryst.bbk.ac.uk
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