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. Author manuscript; available in PMC: 2009 Nov 9.
Published in final edited form as: J Am Chem Soc. 2009 Jun 10;131(22):7598–7608. doi: 10.1021/ja8091938

Figure 5.

Figure 5

Free energy curve for the zinc-bound water deprotonation reaction as a function of the radial distance of the CEC to the catalytic zinc, RZn–CEC. The thickness of the line denotes the standard deviation, which was evaluated to be 0.4 kcal/mol. Also shown is the largest EVB state population cmax2 (colored contours) as a function of the center of excess charge coordinate RZn-CEC. Red indicates high probability while blue indicates low probability. (A) His64 in the “out” orientation. (B) His64 in the “in” orientation.