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(A) Optimized structure of the whole QM region in the QM/MM calculation of WOC (model 1, S1 state). E354 and R357 are on the CP43 protein, and other residues are on the D1 protein. Blue, N; cyan, H; gray, C; purple, Mn; red, O; yellow, Ca. (B) Carboxylate groups and water ligands around the Mn4CaO5 cluster with numbering of Mn and oxygen atoms.
