As one does if one examines the Valdiate -> NCS differences plot.
But I feel that this is a something of a proxy for the original question
(which I took to be "show me NCS related residues that have side-chains
in different rotamers").
The scripting function of interest in Coot is get-rotamer-name, but
there is no function provided to run this over a pair of chains and
compare results.
Paul.
On 20/06/12 11:24, Eleanor Dodson wrote:
If you use the " superpose molecules" 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 <antony.oli...@sussex.ac.uk
<mailto:antony.oli...@sussex.ac.uk>> 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 <mailto:antony.oli...@sussex.ac.uk>
tel (office): +44 (0)1273 678349 <tel:%2B44%20%280%291273%20678349>
tel (lab): +44 (0)1273 677512 <tel:%2B44%20%280%291273%20677512>
On 6/20/12 10:04 AM, "Luca Pellegrini" <lp...@cam.ac.uk
<mailto: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
