Figure 4.

Distributions of water molecules inside C1C2. (a–c) Distributions of water molecules in the D₀ state (a), the P₁ state (b), and the eP₂ state (c) calculated by the 3D-RISM method are shown. Red arrows indicate regions where water populations newly appear upon the formation of the eP₂ state. Black arrows indicate the constriction sites. (d) Snapshot structures of MD simulations of the D₀ state (orange) and the eP₂ one (yellow). Water molecules in the eP₂ state are shown. (e) Radial distribution functions of oxygen atoms of water molecules around the oxygen atom of the main-chain carbonyl group of His173 calculated by the 3D-RISM method. To see this figure in color, go online.