On 28 Aug 2008, at 17:03, Bernhard Lohkamp wrote:
> Phil,
>
>> 1) If I phosphorylate a THR, it comes up with the wrong chirality
>> at
>> CB. Looking at the dictionary file generated libcheck_TPO.cif,
>> for some reason it specified it a "both" chirality which is wrong
>>
>> TPO chir_02 CB CA CG2 OG1 both
>>
>> Editing this to match THR.cif
>>
>> TPO chir_02 CB CA OG1 CG2 positiv
>>
>> gives the correct chirality (after rebuild or regularisation)
>
> That's something for Garib to fix in the library. I hope he reads
> this.
Where is coot supposed to find its monomer libraries from? On our
Linux systems it seems to get them from the CCP4 installation, but on
my Mac it finds them in /sw/share/coot/lib/data/monomers, presumably
from the coot distro
>
>
>> 2) Since there are no rotamers for TPO, I tried using the chi
>> angles
>> editing,but picking the CA-CB bond rotates the main chain instead
>> of
>> the side chain
>
> Try clicking a main chain atom first and you should be able to change
> the rotation of the side chains. The (usual) Coot rule applies: The
> part
> of the first atom clicked stays and the rest rotates. I guess you
> clicked a side chain atom first...
Yes I did. Thanks
Phil
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