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Panel a-c: Representative configurations of H-bonds between protonated D1-D61 and polar moieties at 1 (red, a), 22 (gray, b) and 48 ns (blue, c), including interactions with D1-E333 (h1), the µ-oxo bridge linking Mn(3) and Mn(4) (h2), and a water moiety H-bonded to the µ-oxo bridge (h3). X-ray structure is shown in magenta. Panel d: H-bond distances for h1-h3, along a 50 ns MD simulation.
