Figure 3

Mean distances (Å) between structure centers of mass observed in MD simulations started from NMR conformers calculated using the three restraints sets: (a) the set full of NMR restraints of the PDB entry 1S1N, (b) a set reduced of restraints where the restraints least redundant with respect to the full set were removed, (c) a set random of restraints, where randomly picked-up restraints were removed. The segments describe the distance ranges, observed for WT (black), L28A (red) and L28P (green) sequences. The distances are calculated between centers of mass of several protein regions: hairpin loop (hp), α-helix (a), N/C terminal parts (nc, n, c), RT loop (rt), n-src loop (src), strands β1 (b1) and β2 (b2), written at the bottom of the plot.