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Donor O–H distances (circles) and H---O-phenolate distances (squares) for the Tyr16-phenolate (red) and Asp103-phenolate (blue) hydrogen bonds as functions of the O–O distance of each hydrogen bond. These distances were determined from QM/MM calculations of the phenolate bound to pKSI D40N with three different QM regions: (A) Tyr57 and Tyr32 MM, (B) Tyr57 QM and Tyr32 MM, and (C) Tyr57 and Tyr32 QM. All calculations included Tyr16, Asp103, Asp40Asn, and the phenolate in the QM region.
