The F483 side chain torsion was evenly distributed in the mutant states (where it consisted of non-interacting dummy atoms) and had a wide distribution between 50° and 200° in the wild type states, with a highly significant peak at 70° and a smaller one at approximately 150°.
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Rationalization of stereospecific binding of propranolol to cytochrome P450 2D6 by free energy calculations.
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