Erratum:
In the python code I sent last posting there were a couple of errors.
Replacement lines for makeResidueAtomSets below.
Tim
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elif (chemAtomSet.isEquivalent is None) and atom.atomSet and (len(atom.atomSet.atoms) > 1):# aromatic rotation prev set
if equivalent.get(name) is None:
equivalent[name] = []
equivalent[name].append(atom)
elif (chemAtomSet.isEquivalent is None) and (not atom.atomSet) and aromaticsEquivalent:# aromatic rotation to be set
if equivalent.get(name) is None:
equivalent[name] = []
equivalent[name].append(atom)
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Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
University of Cambridge Phone: +44 1223 766022 (office)
80 Tennis Court Road +44 7816 338275 (mobile)
Old Addenbrooke's Site +44 1223 364613 (home)
Cambridge CB2 1GA WWWeb: http://www.bio.cam.ac.uk/~tjs23
United Kingdom http://www.pantonia.co.uk
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------ +NH3CH(CH(CH3)OH)C(O)NHCH(CH(CH3)CH2CH3)C(O)NHCH(CH2CH2SCH3)CO2- -------
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