Re: [COOT] large non-native peptide .cif restraints

2021-09-02 Thread Paul Emsley
On Wed, 2021-09-01 at 16:55 -0700, Seth Harris wrote: > Hi all, Hi Seth, > I am increasingly dealing with large macrocycles or cyclized peptides that > include unnatural amino acids or > modifications. Early on my approach was to treat most of it as the native > peptide scaffold, then add a

Re: [COOT] large non-native peptide .cif restraints

2021-09-02 Thread Sabine Schneider
Hi Seth, There might be a more straight-forward way, but here is what I would do: - modify a native amino acid to your non-natural residue i.e. in Jligand - assign a new three-letter code and write it out as cif and PDB file - open the cif file in your favorite text editor and define it as

[COOT] large non-native peptide .cif restraints

2021-09-01 Thread Seth Harris
Hi all, I am increasingly dealing with large macrocycles or cyclized peptides that include unnatural amino acids or modifications. Early on my approach was to treat most of it as the native peptide scaffold, then add a few custom 'LINK' records to capture covalent bonds to some non-native moiety,