[ccp4bb] coot: fit ligand

2010-01-22 Thread Tim Gruene
Dear all, we would like to ask coot to fit the Val-Lys dipeptide of a thermolysin structure. We read in a PDB-file with the VK-fragment and run the Other Modelling Tools-Find Ligands tool. Unfortunately coot rips the pair apart and only places the valine into the density, the lysine is simply

Re: [ccp4bb] coot: fit ligand

2010-01-22 Thread Dale Tronrud
Good old Val-Lys. I've noticed in the recent overhaul of the PDB they adopted the convention that any peptide less than three amino acids in length is now HETATOMs instead of ATOMs. This may be screwing up Coot's ability to link the dipeptide. I suggest you edit the PDB file to change these