Structural, dynamic and ion-channel properties computed from the MD simulations.

The time-averaged backbone RMSD (relative to the crystal structure), the time-averaged side chain RMSD, the number of ions inside the pore (NCl− and NK+), the number of translocation events and the average passage time computed using the 0.1 and 1 M KCl simulations are listed. In addition to NCl−/NK+ ratio, the ratio between the number of translocation events for chloride and potassium (permeation ratio) was computed. A translocation event was defined as the event of an ion traveling across the pore axis from z−15 or vice versa. The pore was defined as −15[19]).