FIGURE 4.

The distributions of ${\theta }_{\mathrm{H}}$ and the structures corresponding to the mean values in distributions. (Top panels) The distributions of ${\theta }_{\mathrm{H}}$ in different MD simulations starting from the structures corresponding to the metastable states of (a) apo, (b) evodiamine‐bound, and (c) avanafil‐bound systems. The value of ${\theta }_{\mathrm{H}}$ in the initial structure corresponding to a given metastable state is shown as a dashed line. (Bottom panels) The conformations of the α14 helix and the H‐loop, in the representative structures from the selected states, are colored and labeled.