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. Author manuscript; available in PMC: 2023 Apr 27.
Published in final edited form as: J Am Chem Soc. 2022 Apr 15;144(16):7208–7214. doi: 10.1021/jacs.1c13455

Figure 3.

Figure 3.

Average distances between the Y730 oxygen and C439 sulfur, as well as between the transferring hydrogen and the C439 sulfur, Y730 oxygen, and water oxygen. These distances were obtained from the final iteration of the converged string with (A) flipped Y731 or (B) stacked Y731. Both strings have Y731, Y730, C439, Q349, and water in the QM region, as well as E623 for the stacked string, and use four reaction coordinates. Configurations corresponding to the reactant, top of the barrier, and product with the transferring hydrogen shown in bright cyan and water circled in magenta for part (B) are also shown.