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Progression of the BDFE(O–H) in the Cys-, Tyr-, and His-ligated heme-iron models with a change of the Fz component of OEEF. The average values of the LEF Fz observed in the Cys-, Tyr-, and His-ligated proteins in Nature are indicated by dashed vertical lines. Note that the thermal enthalpic, and entropic contributions to the change of the free energy were neglected (see SI for Computational Details).
