Figure 2.

Representative configurations of a set of MS-RMD states with different bonding topologies for the same atomic coordinates in the ClC-ec1 antiporter. The configurations represent the three mostly populated diabatic states (with the highest values of c_i²(r)), captured at the windows for ζ_R = 0.8, when Cl^–_cen is either absent (A–C) or present (D–F). The excess proton is attached to E148 (A and D), the first water from E148 (B and E), or the second water (C and F). The protonated species in each diabatic state is shown inside the blue dashed line.