[phenixbb] syntax and alternate conformations

Mark Collins mcollins at convex.hhmi.columbia.edu
Tue May 27 12:08:36 PDT 2008


Hi
I have an unexpected result, my syntax must be incorrect.  The  
relevant script commands are below, the problem is residues A113 and  
B143 have alternate conformation occupancies that sums to 0.98 to  
1.06 respectively. Clearly alternate conformations of a single  
residue should sum to 1 (or less than 1 possibly). Any suggestions  
please?
Thank you,  Mark

   refine {
     strategy = *individual_sites \
                 rigid_body \
                *individual_adp \
                 group_adp \
                 tls \
                 individual_occupancies \
                 *group_occupancies \
                 group_anomalous \

    occupancies {
       individual = None
      group = chain A and resid 113 and altid A
      group = chain A and resid 113 and altid B
      group = chain B and resid 143 and altid A
      group = chain B and resid 143 and altid B
       }
}







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