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Structural changes upon reduction of 1 to 2. Both figures contain an overlay of structures obtained with the def2-SV(P) (transparent) and def2-TZVPD basis sets. The selected bond distances are for the def2-TZVPD basis set, with those of the def2-SV(P) basis set in parentheses. The second-sphere Gln173 residue is also included.
