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Key residues, conformational change, and water molecules in the MotA/B channel. (A) Key residues. (B) Conformational change of A3 and B induced by the Asp32 protonation and its H-bond formation with Asp170 in A3. Representative snapshots of (C) water distribution in the channel during the sampling MD and (D) water wire formed during H3O+ permeation in SMD2.
