[MMTK] problems with reading in protein peptide chains

Michael Lawrence Stoppelman stoppeml@purdue.edu
Thu, 5 Dec 2002 14:21:58 -0500 (EST)


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---559023410-851401618-1039116118=:5298
Content-Type: TEXT/PLAIN; charset=US-ASCII

Hi,

I am trying to read in a PDB file and it is complaining about an atom that
is in the PDB file.

from MMTK import *
from MMTK.PDB import *
from MMTK.Proteins import *

configuration2 = PDBConfiguration('1A1P-modeled.pdb')

print configuration2.peptide_chains[0].residues

chain = PeptideChain(configuration2.peptide_chains[0], \
          model='no_hydrogens', c_terminus = 0, n_terminus = 0)

When you run it returns this:

[AminoAcidResidue ILE:
  Atom 1HD1 at [2.4929999999999999, -14.680999999999999,
-4.7160000000000002]
  Atom CG2 at [1.905, -12.967000000000001, -7.649]
  Atom HB at [0.76300000000000001, -14.423, -6.5590000000000002]
  Atom H at [-1.6779999999999999, -14.247, -5.8689999999999998]
  Atom CD1 at [2.6379999999999999, -13.602, -4.6779999999999999]
  Atom 1HG2 at [1.5940000000000001, -13.34, -8.625]
  Atom HA at [-0.441, -11.638999999999999, -6.7039999999999997]

...[SNIP]....

Traceback (most recent call last):
  File "align.py", line 12, in ?
    model='no_hydrogens', c_terminus = 0, n_terminus = 0)

...[SNIP]...

line 298, in setResidueConfiguration
    raise IOError, 'Atom '+atom.name+' of PDB residue ' + \
IOError: Atom 1HD1 of PDB residue ILE not found in residue Ile of object
.Ile1

Any ideas?

Thanks,
Michael Stoppelman

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