Hi all,
I am doing structure calculation with ARIA from a ccpnmr project.
Strangely, the distances that ARIA reports as d_avg in noe_restraints.violations, and the Mean Viol reported in Analysis under Restraint List:Distance:Aria2_REJECT_run3_NOEs_it8, do not fit to the ensemble of selected structures.
For example, these are the values for a resonance originating from neighboring Ha/Hns, A12ValHa-A13LeuH:
noe_restraints.violations: d=2.08, lower=1.54, upper=2.63, d_avg=8.16, u_viol=5.54
Aria2_REJECT_run3_NOEs_it8: Value=2.08, Upper=2.63, Lower=1.54, Mean Viol=5.54, Struc Value=2.24
In the set of best structures selected by ARIA the A12ValHa-A13LeuH distance is between 2.15 and 2.45. So the Struc Value and d_avg don't agree.
If I click on "Calculate Violations" in Structure:Restraints and Violations:Restraints, the Mean Viol value changes from 5.54 to 0.12, and the Viol fraction changes from 100% to 2%, which seems to be in agreement with the calculated structures.
Does anybody have an idea why the d_avg reported in noe_restraints.violations is apparently wrong?
Thanks,
Wolfgang
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