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The final snapshots from the explicit solvent SCC-DFTB/MM simulations. The key residues and substrate are shown explicitly. The aliphatic hydrogen atoms are omitted for clarity. The water molecules within approximately 5 Å of Oε2 of Glu647, Glu541 and Glu695 are shown in red, respectively. (a) NanA; (b) NanB; (c) NanC.
