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. Author manuscript; available in PMC: 2017 Sep 1.
Published in final edited form as: Biochim Biophys Acta. 2016 Jun 16;1857(9):1594–1606. doi: 10.1016/j.bbabio.2016.06.005

Figure 7.

Figure 7

Water exit pathway P1. Top left: Detailed water pathway highlighting relevant residues. The pathway connects the water pool above the DNC to a solvent-accessible area (pink) via a pocket along the side-chains of residues Arg449 and Arg450 (above water position 3; yellow). Water position 1 is close to residue Glu126II that could be involved in proton transport. Top right: Water occupancy averaged over the entire trajectory (isosurface plot at 25% occupancy), clearly showing the path that connects the water pool to the protein exterior. Bottom: Distances between the center of mass of the water molecule leaving the water pool (WAT) and relevant residues along pathway P1 (Simulation E, see Table 1). The boxed numbers refer to the position of the water molecule as depicted in the top left figure.