Re: [ccp4bb] Non-standard amino acids in Coot

2021-06-15 Thread Hall, Gareth A.F. (Dr.)
y, 14 June 2021 at 17:58 To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Non-standard amino acids in Coot On Mon, 2021-06-14 at 10:42 -0400, Cheng Zhang wrote: > I had this issue before and tried several ways to fix it. The best way that > works for me is to edit the PDB and cif > files of t

Re: [ccp4bb] Non-standard amino acids in Coot

2021-06-14 Thread Paul Emsley
On Mon, 2021-06-14 at 10:42 -0400, Cheng Zhang wrote: > I had this issue before and tried several ways to fix it. The best way that > works for me is to edit the PDB and cif > files of this unnatural amino acid for Coot or Phenix. I am already furrowing my brow... > The goal is to allow COOT

Re: [ccp4bb] Non-standard amino acids in Coot

2021-06-14 Thread Cheng Zhang
I had this issue before and tried several ways to fix it. The best way that works for me is to edit the PDB and cif files of this unnatural amino acid for Coot or Phenix. The goal is to allow COOT and Phenix to recognize it as an 'amino acid', not a random HETATM, so they can add peptide bonds and

[ccp4bb] Non-standard amino acids in Coot

2021-06-14 Thread Hall, Gareth A.F. (Dr.)
Dear ccp4bb, I am having an issue with a non-standard amino acid in Coot. I have a cyclic peptide that is stapled using two cysteine residues and a methylene bridge. I have prepared a restraints file using ACEDRG for a methyl cysteine as a surrogate for one of the cysteine residues and I have