Hi Tony, If you're happy to go outside of Coot, you can use ProSMART to do this for you. You can view the results in a table, or coloured by residue using PyMOL or CCP4mg. It will also account for any backbone flexibility between the NCS-related copies, and tell you which side chains may be flipped. It will be distributed as part of the CCP4 package imminently, but for now you can get it from here: http://www2.mrc-lmb.cam.ac.uk/groups/murshudov/ Let me know if you want more info.
Regards, Rob On 20 Jun 2012, at 10:22, Antony Oliver 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: antony.oli...@sussex.ac.uk > tel (office): +44 (0)1273 678349 > tel (lab): +44 (0)1273 677512 > > > > > On 6/20/12 10:04 AM, "Luca Pellegrini" <lp...@cam.ac.uk> 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
