diff --git a/propka/molecular_container.py b/propka/molecular_container.py index 5b7e99b..45473b2 100644 --- a/propka/molecular_container.py +++ b/propka/molecular_container.py @@ -48,10 +48,10 @@ class MolecularContainer: def top_up_conformations(self): """Makes sure that all atoms are present in all conformations.""" - for name in self.conformation_names: - if (name != '1A' and (len(self.conformations[name]) - < len(self.conformations['1A']))): - self.conformations[name].top_up(self.conformations['1A']) + first = self.conformations[self.conformation_names[0]] + for name in self.conformation_names[1:]: + if len(self.conformations[name]) < len(first): + self.conformations[name].top_up(first) def find_covalently_coupled_groups(self): """Find covalently coupled groups."""