Hi,
We are currently studying a system for which many structures are available.
We thought it would be a great idea to compare X-H (N-H in our case)
orientations to spot residues for which the orientation varies in the
different structures, i.e. for which there might be important motions.
We thought this could be useful to eliminate such residues with
tremendous motions from diffusion tensor optimization and test them as
diffusing independently (local tm).
Is there a way to do that in relax ?
We saw the sample script 'xh_vector_dist.py' which allows one to plot
the vector orientations distribution. However, what we would like to get
would be a file containing the orientations which could allow us to
compare different structures quantitatively on a per residue basis...
Thanks for help !
Sébastien Morin
X-H vector orientations