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The PUMP and CHEM configurations as snapshots from simulations. In the PUMP configuration a water wire forms between Glu242 (E242) and Dprp of heme a3. In the CHEM configuration an additional water wire connects Glu242 (E242) to the BNC (heme a3–CuB). Hydrogen atoms attached to nitrogen (blue) and oxygen (red) are shown in white, carbon in cyan, and Fe and Cu atoms in green and orange, respectively. The transparent ribbons show SU I (blue) and II (red).
