Fig. 5.
Backbone amide generalized-order parameters (S2) averaged for both monomers, with error bars reflecting the difference. (A) Experimental data (black) (6) and simulation (red) for unliganded protease. General trends of flexibility are reproduced, although simulated values are lower. (B) Order parameters for inhibitor-bound HIV-PR from simulation (blue) and from two experiments of HIV-PR bound to DMP323 [black triangles (5) and black circles (18)]. The loss of flexibility in the flap tip region (residues 49–52) as compared with that in A is readily observed in data from simulations and from experiments.