Figure 2

Conformational drifts (Å) during 5 ns MD trajectories recorded on the WT protein (a,d,g), L28A mutant (b,e), and L28P mutant (c,f) of nph SH3 domain. Only three curves are displayed, corresponding to the two extreme drifts and to a medium drift. The extreme conformational drifts observed among the MD runs are shown as curves, colored in black (WT), red (L28A) or green (L28P). The starting point of each trajectory was a WT nph SH3 conformer, generated using the sets full (a,b,c), reduced (d,e,f) and random (g) of NMR restraints. In the WT conformers, the L28 sidechain were then modified to A or P sidechains. When 8 runs were performed, the regression lines of the drifts are displayed as black lines. The drifts of the 4 runs performed for the randomly-reduced sets of restraints, are shown in the plot (g).