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Geometries of the reactant (a, d, and g), transition state (b, e, and h), and intermediate state (c, f, and i) of snapshots 1 (a–c), 2 (d–f), and 3 (g–i) studied in our proposed mechanism. QM atoms are represented by balls and sticks. The remaining part of the substrate and residues His-242, His-244, and Met-314 are represented as sticks. For atom colors, see Fig. 2.
