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Mg2+-Mg2+ distance along the reaction coordinate Qep=ET+(PT1a+PT1b)/2+PT2 for the catalytic reaction of the protonated Asp132 system. Arrows indicate the Mg2+-Mg2+ distances in reactant, transition-state like, and product structures10,12 (PDB codes 1ZBL, 2G8H and 2G8F, and 2G8V, respectively; left to right). The data points are calculated from reweighted string simulations and the curve is a spline fit to guide the eye.
