Figure 7.

The angle of benzamidine along the center-of-mass/amidine axis compared to a vector pointing outward from the binding site. An angle larger than 90° represents a conformation where the amidine group is pointing toward the binding site. Several flips were observed in all milestones above 2 Å, implying that the orientation of the ligand is well sampled along all of the milestones except for those deepest in the binding pocket, where the orientation found in the crystal structure is preferred, and the amidine group is pointing down into the site.