Figure 3:

Correlations between various variables during proton transport through hHv1. (A) Simulation setup with 2 H₃O⁺ molecules located in the channel, H₃O⁺(1) is in I and H₃O⁺(2) is in C. F150 is in its closed conformation and prevents H₃O⁺(1) from transferring to C. The representations are the same as in Figure 2. The distances found in panels D and E are represented for clarity. (B) F150 reorients outwards and H₃O⁺(1) is found in a bridging position between E153 and D112. (C) H₃O⁺(2) is found in a bridging position between D185 and E119. (D) The position of the H₃O⁺(1) ion (the origin is located at the center of the helical bundle) of the channel is correlated with the distance between E153 and D112 (d2) and with the X₁ dihedral angle of F150. (E) The position of the H₃O⁺(2) is correlated with the distance between D185 and E119 (d4). The data points come from five separate simulations (#28 in red, #30 in green, #31 in blue, #32 in cyan and #33 in yellow, see Table S5).