Figure 6.

Conformational analysis of the molecular dynamics simulations. (A) Secondary structures adopted during the simulation calculated with DSSP (31) are shown. (B) The occurrence of β-turn types during each frame of the simulation trajectories is shown. β-turns are computed considering the ΦΨ angles of the PG residues at positions 4 and 5. Inset shows an overlay of the conformation representative of the main cluster computed for each of the four nonapeptides. Residues 3–6 are represented with a thicker line. Carbon atoms have the same colors as those defined for each peptide in (B). Error bars are standard deviations between the 10 simulations.