Molecular recognition and packing frustration in a helical protein
Fig 3
Im9 binding free energies for H1→H4.
(A) Binding free energies, ΔGbind, for the association of H1 and H4 with native and nonnative packing angles generated by rotating H1 (filled black circles), or H4 (open red squares). ΔGbind is computed from multiple PMF values as in Fig 2 (S1 Text). (B) PMFs describing distance-dependent free energies for the association of H1 and H4 in native (black curve) and nonnative orientations of H4 rotated by +30° (blue curve) or −30° (red curve). Standard deviations of the mean from block averaging are shown as vertical bars (A) or shaded regions (B). (C) Two-dimensional PMF of H1 and H4 packing angles, constructed by the same procedure as that in Fig 2C (S1 Text). White regions have no sampling.