diff --git a/glycoshield/lib.py b/glycoshield/lib.py index 512ab710006faf4b9da33314f7ac0284fd8d7a7c..8f74353c6533553ea6c5280d2a5733a8cfeba333 100644 --- a/glycoshield/lib.py +++ b/glycoshield/lib.py @@ -132,13 +132,13 @@ class glycoshield: if self.initialsugarframes[isugar] == 0: self.initialsugarframes[isugar] = self.usugar.trajectory.n_frames # select (part of) the protein that is connected to the sugar - tripep = self.usugar.select_atoms('protein and resid {} and name N CA C O'.format(" ".join([str(i) for i in resids_on_sugar]))) + tripep = self.usugar.select_atoms('protein and resid {} and name in N CA C O OT1'.format(" ".join([str(i) for i in resids_on_sugar]))) # Test whether sequon is in the 2:N-1 range: self._test_sequon(resids_on_protein, protchain) # select sequon on protein - sequon = self.uprot.select_atoms('segid {} and resid {} and name N CA C O'.format(protchain, " ".join([str(i) for i in resids_on_protein]))) + sequon = self.uprot.select_atoms('segid {} and resid {} and name in N CA C O OT1'.format(protchain, " ".join([str(i) for i in resids_on_protein]))) # the selection has to have same length for protein and peptide with the sugar! # Now select part of the peptide that should be transplanted onto protein. By default we do not transplant the part which gets selected.