Dear CCP4BB, Sorry about the non-ccp4 question, it has to do with CNS v1.2 and (perhaps) Coot.
Also, can you avoid "hilarious" replies such as "go build a better model" or "provide us with the data and current model, we will build and refine and publish it for you" (no harm meant there, this is not targetted at anyone). Please note that I have also posted to cnsbb in order to get more replies. Help is really needed since I do not know why I get these extra OXT atoms introduced in the model. Please read on further: Date: Mon, 5 Mar 2007 13:34:54 +0100 (CET) From: Fred. Vellieux <[EMAIL PROTECTED]> To: [EMAIL PROTECTED] Subject: CNS v1.2 and unwanted introduction of OXT Hello all, I am a newbie wrt Coot and CNS v1.2 I have reconstructed a model using Coot and wish to refine it (until now I was using CNS v1.1). The generate step gives me a PDB file that contains: REMARK coordinates built for atom: SUB1 HIS 115 OXT REMARK coordinates built for atom: SUB1 LEU 116 OXT REMARK coordinates built for atom: SU11 THR 3422 OXT REMARK coordinates built for atom: SU11 LEU 3426 OXT Until now (with CNS v1.1 or the previous round of refinement using v1.2) this introduction of erroneous OXT atoms never happened. Does anyone have an idea of how to prevent it? There are certainly OXT atoms present at the end of each chain but I do not want to have these extra OXT atoms for refinement (they probably have unwanted effects). In particular HIS 115 is connected to LEU 116 and this is followed by a gap, an area where there is no density. CNS v1.2 recognises the gap. Any help there would be most welcome. I definitely want CNS not to introduce these 4 OXT atoms. Fred. -- Fred. Vellieux, esq. ================================= IBS J.-P. Ebel CEA CNRS UJF / LBM 41 rue Jules Horowitz 38027 Grenoble Cedex 01 France Tel: (+33) (0) 438789605 Fax: (+33) (0) 438785494 ================================= -- Fred. Vellieux, esq. ================================= IBS J.-P. Ebel CEA CNRS UJF / LBM 41 rue Jules Horowitz 38027 Grenoble Cedex 01 France Tel: (+33) (0) 438789605 Fax: (+33) (0) 438785494 =================================
