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Result of dynamic cascade of docking pose 5 displays His41 closer to the methide quinone carbonyl than in the docking results, d(H-NImidazole) = 2.181 Å, and 3.184 Å, respectively, inducing H capture by the carbonyl. Additionally, O(His164) is closer to H(Cys145), 2.133 Å, compared with the docked structure of 2.492 Å, suggesting H(Cys145) detachment and formation of S(Cys145) thiolate. An evolution of this structural arrangement is shown in Figure 15.
