Hi,
It has been a bit since I was in NMR, but I would propose CYRANGE
(http://www.bpc.uni-frankfurt.de/cyrange.html), based on the
recommendation of the PDB NMR Validation Task Force
(https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3884077/).
You can do both superposition and per-residue RMSD and find a way of
exporting the values to a PDB file somehow, in CcpNmr Analysis
(https://www.ccpn.ac.uk/), but that is a full NMR analysis package (even
if it is quite user-friendly ;-) ).
All the best,
Rasmus
On 26/05/2021 16:04, Harry Powell - CCP4BB wrote:
Hi
Given that there are plenty of people on this BB who are structural biologists
rather than “just” crystallographers, I thought someone here might be able to
help.
If I have a structure in the PDB (e.g. 2kv5) that is an ensemble of structures
that fit the NOEs, is there a tool available that will give me some idea about
the bits of the structure that do not vary much (“rigid”) and the bits that are
all over the place (“flexible”)?
Would superpose or gesamt be a good tool for this? Ideally I’d like something
that could add a figure to the B columns in a PDB file so I could see something
in QTMG (or PyMol if forced…) or do other useful things with the information.
Harry
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Rasmus H. Fogh Tel.: +44 (0)1223 353033
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