If you use the " superpose mo;lecules" task, using LSQKAB , and fit molecule A over molecule B say, asking for all atoms to be fitted, you will get a list of large deviations for main and side , which should include all those residues with side chains in different rotamers.
Eleanor On 20 June 2012 10:22, Antony Oliver <[email protected]> wrote: > <forgive the cross-posting coot-bb/ccp4-bb> > > Can I second that please? I am possibly in a similar situation - > 2.8 Angstrom structure, 6 molecules in the asymmetric unit, refining with > ncs torsion restraint. > It would be very useful to identify which side-chains are in different > rotamers (without having to look at each and every side-chain). > > Tony. > > --- > Dr Antony W Oliver > > Senior Research Fellow > CR-UK DNA Repair Enzymes Group > Genome Damage and Stability Centre > Science Park Road > University of Sussex > Falmer, Brighton, BN1 9RQ > > email: [email protected] > tel (office): +44 (0)1273 678349 > tel (lab): +44 (0)1273 677512 > > > > > On 6/20/12 10:04 AM, "Luca Pellegrini" <[email protected]> wrote: > > >Hello, > > > >Is there a way to flag up residues that have been modelled with different > >side chain rotamers in two NCS-related molecules? I can use the NCS Ghost > >Control tool to check individual residues but it would be useful to be > >able to produce a list, so that one can zoom in on possible outliers. > > > >Thanks, > >Luca >
