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Contributions of individual amino acid residues (ordered along the × axis) computed as average of total QM-MM interaction energy difference between RC and TS in the Diels-Alder reaction between 1,4-benzoquinone and cyclopentadiene in the wild-type CALB (A), in the Ser105Ala CALB (B), in the Ser105Ala/Ile189Ala CALB (C) and in the Ser105Ala/Ile189Ala/Ile285Ala CALB (D). Averaged values derived from AM1/MM MD simulations.
