Figure 6.

Committor distribution and the reaction coordinate of the Y68A mutant. (a) Committor distribution when only the QM region is under constraint. (b) Committor distribution when the QM region and 3 residues, Leu198, Glu199, and Met40, are under constraint. (c) Relative positions of the 3 residues involved in the reaction coordinate (red) to the QM region (blue). Ala68 and Glu90 are shown in yellow. (d) Another view of the QM region and residues in the reaction coordinate, focusing on the catechol molecule. Distance between Leu198 Cγ/Cδ and the catechol C61 are labeled by dashed lines. (e) Another view of the QM region, Ala68, and Glu90. Distance between Ala68 Cγ and the donor atom is labeled by the black dashed line. (f) Progress of the reaction: the black solid line and the red solid line indicate the bond breaking (donor-methyl group distance) and bond forming (acceptor-methyl group distance). The blue solid line is the donor–acceptor distance, the green solid line is the distance between the Ala68 Cγ and the donor atom. The purple solid line is the distance between the Leu198 Cγ and the catechol C61.