Fig. 4.

Hotspot-based restraints. (a) Hotspot-based restraints are derived according to Eq. (2) from hotspot residues (green) and applied to scaffold positions (gold). (b) The rigid-body conformation of native barstar (green) was locally docked (purple) and then minimized (orange) against its target surface on barnase (pale cyan) in the presence of strong hotspot-based restraints. The hotspot aspartates are shown as sticks in all three models. The distances between the C^α atoms of the hotspot residues in the native state compared to the redocked state are 1 Å, and after minimization, the distances are below 0.2 Å.