Thanks for the quick reply- I tried the replace residue box as well, but it didn't work for me either. After checking that the restraint did read L-peptide under group, the standard, unmutated amino acid remained on-screen after hitting the mutate button. Here's what it says at the bottom of the coot dos box at when I try to do this:
File "C:\WinCoot\share\coot\python\coot_utils.py, line 103, in using_active_atom for <func, aa_args, extra_args> in funcs: TypeError: an integer is required. Any ideas on how to fix this would be greatly appreciated. Thanks, Scott On Sun, Oct 10, 2010 at 11:58 AM, Paul Emsley <[email protected]>wrote: > ________________________________________ > From: Mailing list for users of COOT Crystallographic Software [ > [email protected]] On Behalf Of Scott Horowitz [[email protected]] > Sent: 10 October 2010 15:59 > To: [email protected] > Subject: mutate to unnatural amino acid > > > I'm trying to solve a structure with an unnatural amino acid not in the > coot or ccp4 libraries, and I'd like to be able to mutate a preliminary > structure to have this amino acid for further refinement. I successfully > created a .cif file using libcheck and sketcher in CCP4 (specified when > created to be an L-peptide), and by converting this to a SMILES file, was > able to load it into coot and see it on the screen. I am also able to > directly import the residue by clicking "import cif dictionary", and > importing the files created using libcheck and sketcher. The following > things are true either way I import the residue: In coot, when i go to edit > restraints, it recognizes the residue, and I can make changes; however, when > I open the simple mutate window, the unnatural amino acid I have imported > does not show up. Is there another way to do this? > > ----- > > Yes , if you have a non-standard residue/monomer, you need to use > Extensions -> Modelling -> Replace Residue... > > Section 5.17.3 in the Manual. > > Paul > (from wretched Microsoft web mail) >
