Figure 5.

The effect of mutation on backbone dihedral angles. QM energy profiles are shown for the (a) 136 φ, (b) 136 ψ, (c) 137 ψ and (d) 48 φ dihedral angles. The energy associated with the dihedral angle found in the crystal structure is used as a reference (0 kcal mol⁻¹ on the vertical axis). Additionally, MD probability distributions are shown for (e) 136 φ, (f) 136 ψ, (g) 137 ψ and (h) 48 φ dihedral angles as extracted from 3 × 50 ns MD trajectories of ligand-free wild-type (black), Y48A (green) and Y137A (blue) FimH. For each angle, the probability 〈x〉 of finding the dihedral angles at a certain value is plotted.