ADL: Error while choosing torsion in flexible residues

Manishi Pandey manishi.pandey03 at gmail.com
Sat Apr 11 04:13:22 PDT 2009


Hi All!

While choosing flexible residues in an enzyme, I am facing following error
codes. When I click upon the command to "Choose torsions on currently
selected residues", I got first set of error codes and when I unselected
certain residues to check whether there is any problem with the residues and
tried to do the same.. I got the second set of error codes. Kindly help me
out of this.

Traceback (most recent call last):
  File "/soft/mgl/MGLToolsPckgs/ViewerFramework/VF.py", line 716, in tryto
    result = apply( command, args, kw )
  File "/soft/mgl/MGLToolsPckgs/AutoDockTools/autoflexCommands.py", line
373, in doit
    map(self.setAutoFlexFields, flex_residues)
  File "/soft/mgl/MGLToolsPckgs/AutoDockTools/autoflexCommands.py", line
415, in setAutoFlexFields
    rotatables = rbs.select(bondlist)
  File "/soft/mgl/MGLToolsPckgs/MolKit/bondSelector.py", line 529, in select
    rotatable = BondOrderBondSelector().select(bnds,1)
  File "/soft/mgl/MGLToolsPckgs/MolKit/bondSelector.py", line 505, in select
    atype.assignHybridization(allAts)
  File "/soft/mgl/MGLToolsPckgs/PyBabel/atomTypes.py", line 137, in
assignHybridization
    self.valence_two()
  File "/soft/mgl/MGLToolsPckgs/PyBabel/atomTypes.py", line 263, in
valence_two
    angle1 = bond_angle(k.coords, a.coords, l.coords)
  File "/soft/mgl/MGLToolsPckgs/PyBabel/util.py", line 48, in bond_angle
    (a[2] - b[2]) * (c[2] - b[2]) ) / dist
ZeroDivisionError: float division

raceback (most recent call last):
  File "/soft/mgl/MGLToolsPckgs/ViewerFramework/VF.py", line 716, in tryto
    result = apply( command, args, kw )
  File "/soft/mgl/MGLToolsPckgs/AutoDockTools/autoflexCommands.py", line
380, in doit
    flexList = filter(lambda x: x.torscount!=0, flex_residues)
  File "/soft/mgl/MGLToolsPckgs/AutoDockTools/autoflexCommands.py", line
380, in <lambda>
    flexList = filter(lambda x: x.torscount!=0, flex_residues)
AttributeError: Residue instance has no attribute 'torscount'



Manishi


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