On May 14, 2009, at 4:48 AM, Schubert, Carsten [PRDUS] wrote:
Sometimes truncation/mutation to poly-gly or poly-Ser is desirable. If not already present could this be another option? Another interesting option would be to be able to change OR keep the residue names of the template to be mutated. Sometimes it is useful to chop the sidechains, but still be able to tell what residue this is supposed to be via the residue name. Again some of this may already be present, haven’t had a chance to play around with this.
None of this actually changes the atom names - I just looked at the pdbtools source code and it only deletes atoms after Cbeta. Specifying an atom selection to keep can also be used for poly-Gly or poly-Ser:
phenix.pdbtools model.pdb keep="backbone" phenix.pdbtools model.pdb remove="sidechain"
. . . these will actually get rid of Cbeta too, so poly-Gly, and phenix.pdbtools model.pdb keep="backbone or name cb or name cg or name cg1 or name og1 or name sg1" will chop off everything but the beta and gamma positions (without branching). Smaller residues will be untouched. I don't think there's a simple way to actually change the identity of every residue in phenix/cctbx, but I've found that this usually just creates problems anyway. I'm working on a graphical frontend to pdbtools - it may take another week or two for it to be usable, but it will make all of this relatively easy, I hope. -Nat ------------------- Nathaniel Echols Lawrence Berkeley Lab 510-486-5136 [email protected]