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bit Xplor-NIH VMD-XPLOR
Pydoc: module pasd.selectTools
 
pasd.selectTools		 index


 
# stereospecific selection conversion
#
# WARNING: this is specific to Xplor-NIH protein atom naming conventions!
#

 
Functions
       
makeSelectionNonStereoSpecific(sel)
Converts, eg. (leu hd1*) to (leu hd*)
 
Argument is an atomSel.AtomSel.
 
Returns a selection string.
segidResidKeysInSelection(selection)
Return list of string keys of the form segid#resid
stereoPartnerForSelection(sel)
converts, eg., (leu hd1*) to (leu hd2*)
 
Returns ( selString, message )

 
Data
        methylSelectionString = '(\n (resn ALA and name HB*) or\n (resn VAL and n...T and name HE*) or \n (resn THR and name HG2*)\n)\n'
stereoSets = {'IUPAC': {'ARG': [('HB3', 'HB2', 'HB*'), ('HG3', 'HG2', 'HG*'), ('HD3', 'HD2', 'HD*')], 'ASN': [('HB3', 'HB2', 'HB*'), ('HD21', 'HD22', 'HD2*')], 'ASP': [('HB3', 'HB2', 'HB*')], 'CYS': [('HB3', 'HB2', 'HB*')], 'GLN': [('HB3', 'HB2', 'HB*'), ('HG3', 'HG2', 'HG*'), ('HE21', 'HE22', 'HE2*')], 'GLU': [('HB3', 'HB2', 'HB*'), ('HG3', 'HG2', 'HG*')], 'GLY': [('HA3', 'HA2', 'HA*')], 'HIS': [('HB3', 'HB2', 'HB*')], 'ILE': [('HG3', 'HG2', 'HG*')], 'LEU': [('HB3', 'HB2', 'HB*'), ('CD1', 'CD2', 'CD*'), ('HD1*', 'HD2*', 'HD*')], ...}, 'XPLOR': {'ARG': [('HB1', 'HB2', 'HB*'), ('HG1', 'HG2', 'HG*'), ('HD1', 'HD2', 'HD*')], 'ASN': [('HB1', 'HB2', 'HB*'), ('HD21', 'HD22', 'HD2*')], 'ASP': [('HB1', 'HB2', 'HB*')], 'CYS': [('HB1', 'HB2', 'HB*')], 'GLN': [('HB1', 'HB2', 'HB*'), ('HG1', 'HG2', 'HG*'), ('HE21', 'HE22', 'HE2*')], 'GLU': [('HB1', 'HB2', 'HB*'), ('HG1', 'HG2', 'HG*')], 'GLY': [('HA1', 'HA2', 'HA*')], 'HIS': [('HB1', 'HB2', 'HB*')], 'ILE': [('HG1', 'HG2', 'HG*')], 'LEU': [('HB1', 'HB2', 'HB*'), ('CD1', 'CD2', 'CD*'), ('HD1*', 'HD2*', 'HD*')], ...}}