814 RMSD filter improvement
|Opened on:||Monday, December 2, 2013 - 03:34|
|Last modified:||Tuesday, December 10, 2013 - 23:01|
From 814 description:
"there is an RMSD condition on most of the residues, to maintain the ferredoxin-like fold"
In addition to maintaining the fold, the filter is also enforcing the macro protein position and rotation. I don't think that was the intent?
Some scripts (GAB BiS especially) tend to rotate the entire 5 protein group about the symmetry axis. This can cause condition violation even though the individual protein fold is almost unchanged. In all cases encountered so far, the condition can be re-satisfied with manual moves (strictly translate and rotate not altering fold). Manual realignment to the guide can waste a great deal of time.
I would like to suggest there should be a function very much like "align guide" to move (translate and rotate only) the model used as the RMSD reference.