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
}
}
