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. > 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... B *************************************************** Dr. Bernhard Lohkamp now York YSBL Div. Molecular Structural Biology Dept. of Medical Biochemistry and Biophysics (MBB) Karolinska Institutet S-17177 Stockholm Sweden phone: (+46) 08-52487698 fax: (+46) 08-327626 email: [EMAIL PROTECTED]
