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Distribution of pKa values calculated for Cys74 (the catalytic base of D → L racemization) for E2·D-glu2 and E2·D-glu2·DPA. Each structure, selected via QR factorization of a collection of simulation snapshots, was each used in pKa calculation using the MEAD algorithm from the H++ program18. Details of parameters employed in these pKa calculations are located in the Computational Procedures section of the Materials and Methods.
