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pK′7 of the residues near the BNC in OOOO and OORR states. In all cases, pK′7 moves to higher values in the more reduced protein. pK′7 fixes all other residues in their lowest energy ionization state in MCCE calculations at pH 7 (Table 1). Thus, there is a hydroxyl on CuB in the OOOO state and no hydroxyls in the BNC in the OORR state. The four propionic acids are found to be ionized, and Tyr I-288, Glu I-286, and His I-334 are neutral in both states.
