from modeller import * from modeller.automodel import * log.verbose() env = Environ() env.io.atom_files_directory = ['.', '../atom_files'] # Create a new class based on 'LoopModel' so that we can redefine # select_loop_atoms class MyLoop(LoopModel): # This routine picks the residues to be refined by loop modeling def select_loop_atoms(self): # Two residue ranges (both will be refined simultaneously) return Selection(self.residue_range('19:A', '28:A'), self.residue_range('45:A', '50:A')) a = MyLoop(env, alnfile = 'alignment.ali', # alignment filename knowns = '5fd1', # codes of the templates sequence = '1fdx', # code of the target loop_assess_methods=assess.DOPE) # assess each loop with DOPE a.starting_model= 1 # index of the first model a.ending_model = 1 # index of the last model a.loop.starting_model = 1 # First loop model a.loop.ending_model = 2 # Last loop model a.make() # do modeling and loop refinement