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. Author manuscript; available in PMC: 2021 Nov 12.
Published in final edited form as: J Phys Chem B. 2020 Nov 2;124(45):10014–10023. doi: 10.1021/acs.jpcb.0c05762

Figure 6.

Figure 6.

Transition-state distances from a representative structure. (Top) Residues stabilizing PO3 intermediate and (Bottom) attacking OH–Pγ and Oβ–Pγ distance. QM-treated atoms are shown with a ball and stick representation, with an additional classical residue, glycine 457, shown in transparent.