[MMTK] Ignoring side chains

[Peter]

khinsen at cea.fr wrote:
> Peter wrote:
> 
>> Yes, another PDB problem to report ;)
> 
> Are you working through the whole PDB?

No, I'm "only" trying to parse 494 PDB files.

I want to extract (just) the protein backbone psi/phi angles, but I'm 
beginning to appreciate just how nasty some PDB files can be.

As I don't care about the side chains for this application (and they 
often contain errors that MMTK doesn't like), I have experimented with 
the following idea:  Adding a method to delete every non-backbone atom 
(before building the model)

I understand that this something you may not want to add to 
MMTK/Scientific, but what I propose is adding the following methods in 
Scientific/IO/PDB.py to do this, based on the existing deleteHydrogens() 
method:

class Group:

     def deleteAllExceptBackbone(self):
         """Removes all peptide sidechains atoms, and any terminal atoms
         """
         delete = []
         for a in self.atom_list:
             if a.name not in ['N','CA','C','O'] :
                 delete.append(a)
	for a in delete:
             self.deleteAtom(a)

class Chain:

     def deleteAllExceptBackbone(self):
         """Removes all peptide sidechains atoms, and any terminal atoms
         """
         for r in self.residues:
             r.deleteAllExceptBackbone()

class Structure:

     def deleteAllExceptBackbone(self):
         """Removes all peptide sidechains atoms, and any terminal atoms
         """
         for r in self.residues:
             r.deleteAllExceptBackbone()

In addition, I would also make the following change so that we can 
delete "duplicate entries" without causing a key error (see also my 
email about 1BTY and deleteHydrogens):

class Group:

     def deleteAtom(self, atom):
         """Removes |atom| (an Atom object) from the group. An exception
         will be raised if |atom| is not part of the group.
         """
	self.atom_list.remove(atom)
	#Made this conditional to cope with duplicate entries
         #where deleting second entry would fail:
	if atom.name in self.atoms :
             del self.atoms[atom.name]

This allows the following code to be used, which used to fail at the 
createPeptideChains line:

import MMTK.PDB
import MMTK.Proteins
configuration = MMTK.PDB.PDBConfiguration("5CYT.pdb")
configuration.deleteHydrogens() #redundant
configuration.deleteAllExceptBackbone()
chains = configuration.createPeptideChains(model = "no_hydrogens")
protein = MMTK.Proteins.Protein(chains)

Thank you

Peter