Re: [phenixbb] Number of atoms and average b-factors for specific chain IDs (with the option of specifying multiple chain IDs).

Is there anyway to get this quickly? Either by phenix util, web util, or whatever?

Number of atoms is easy: phenix.pdb_atom_selection your.pdb 'chain A or chain B' For the average B-factor you'll have to go to Python: import iotbx.pdb from cctbx.array_family import flex import sys pdb_inp = iotbx.pdb.input(file_name=sys.argv[1]) hierarchy = pdb_inp.construct_hierarchy() sel = hierarchy.atom_selection_cache().selection("chain A or chain B") print "number of atoms:", sel.count(True) print "mean b:", flex.mean(hierarchy.select(sel).atoms().extract_b()) Save to a file and run with "phenix.python". Ralf