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Incorrect structural predictions with accurate energy predictions. In each case, the wild-type rotamer geometry deviated from the crystal structure reference state by more than 30° for the ΔΔGcalc of the S44A mutant in T4-Lysozyme (2LZM). The X-ray model is shown in blue and the predicted models is shown in green. All of the atoms in licorice are heavy atoms except for the hydrogen of the hydroxyl group of S43.
