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Relative energies (kcal/mol) for the structures along the minimum energy path (MEP) for the proton transferred to Glu136 in the quintet state for the H2O pathway. (Arg210, Glu136, and a bridging water were added to the QM subsystem for these structures). Carbon atoms are colored in gray, hydrogen in white, nitrogen in blue, oxygen in red, iron in purple, and boundary carbon atoms for pseudo-bond in cyan.
