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Active site models for (a) X(di-μ-oxo)-Asp84H-Tyr122· and (b) X(μ-oxo)(μ-hydroxo)-Tyr122·. Asp84 sidechain is protonated in (a) and not in (b). The outer-shell residue sidechains shown in Figure 2, including Gln43, Trp48 (or Phe48), Trp111, Asp237, and water-627, are also included in calculations but not shown here.
