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
