Figure 3.

Backbone alignment (aligned on Cα, N, C, and O atoms) of (a) the structures obtained after the equilibration of simulations D_flip (yellow), D_unflip (orange), and E_flip (cyan) is compared with (b) an alignment of the D_flip (yellow), E_unflip (green), and NMR (gray) structures. Only the nonhydrogen atoms of the backbone of residues 5–15 and the side chain of HyAsp15 are shown. The locations where the N- and the C-termini have been truncated from the images for clarity are shown as blue and red spheres, respectively.