cross-posting again for coot and not ccp4bb readers
I've added something to the coot wiki, basically wrapping the rotamer
name function and comparing strings. If different, rotamer info is
added to the list (adding a filter by residue type is an exercise for
reader) and a navigation dialog pops up with differences.
http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/Coot#NCS_Rotamer_differences
Paul.
On 20/06/12 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: [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
