Phil Evans wrote:
On the subject of NCS chains, Paul, I note that you are still using SSM
superposition in determining NCS operators (unless it's been changed
_very_ recently), rather than the LSQ algorithm which would preserve the
sequence register. SSM gets the wrong answer in some cases, eg in some
coiled-coil proteins such as BAR domains, where an out-of-register SSM
superposition can give a lower score than the in-register one, and of
course the correct NCS must be in register.
Hi Phil,
I understand that Bernhard will do this shortly (maybe already done?).
In the meantime you can use the function described in the previous
message (which, if it was not clear, does indeed do a LSQ fit over
matching residue ranges):
(manual-ncs-ghosts imol resno-start resno-end chain-id-list)
There is also a GUI to activate this feature under Extensions -> NCS.
And this indeed is a recent addition.
Regards,
Paul.
