Sort of semi-related (wrt low res fitting), it would be great to have a way to fix specific chi angles, analogous to the fixed atoms interface.
Specifically, I'd like to use this to freeze rotamers during real-space refinement, with only backbone torsions free to allow for bending of helices and whatnot.
Cheers,
Oli.
On Mon, 13 Jun 2016 12:28:05 +0100, Paul Emsley <[log in to unmask]> wrote:
>On 11/06/16 17:09, Manikandan KARUPPASAMY wrote:
>> Hi coot-users,
>>
>>
>> I would like to fit only the Calpha traces of helices using 'Real
>> space refine zone' and/or 'Rigid body fit zone' options.
>
>Let's imagine that you mean "C-alpha atoms" (rather than a model
>representation). You can't refine C-alpha atoms with real space
>refinement. You can use rigid body fit zone.
>
>>
>> Since the homology models have side-chain coordinates, the fiting
>> option places the side-chain densities into the map.
>
>You can delete the side-chains (that's what I would do):
>
>(delete-sidechain-range 0 "A" 1 100)
>
>>
>> How can I restrict the fiting to only Calpha traces?
>>
>
>Create a new molecule with CAs only with the selection:
>
>(new-molecule-by-atom-selection 0 "//*//CA[C]")
>
>Paul.
|