Fig. 5.

Conformational distributions of MdfA obtained following MD simulations. Starting from each initial conformation (O_o vs. I_f) and Glu26/Asp34 protonation state, the conformational distributions of the MD simulations were calculated as a function of d₁ and d₂ (d₁: minimum distance between Cα atoms of residues 156–165 (TM5) and those of residues 253–262 (TM8); d₂: minimum distance between Cα atoms of residues 139–148 (TM5) and those of residues 270–279 (TM8)). Cyan squares indicate the corresponding distances in the initial conformations (O_o: this study; I_f PDB 4ZOW), and the blue circles indicate the position of the peak in the plot for O_o(E26⁻/D34^p)