FIG 7.
Intrinsic conformational properties of the cyclic peptide. (A) RMSD values (in angstroms) computed on the C-α atoms of the MD trajectory frames against the starting structure. (B) Time evolution of the radius of gyration (Rg; in angstroms) computed on the C-α atoms of the peptide. (C) Far-UV CD spectrum of the peptide in phosphate buffer at neutral pH. (D) RMSD values (in angstroms) computed on the C-α atoms of the trajectory frames against the conformation of the linear peptide in the complex with AP33 (gray line; PDB accession number 4GAG). RMSD values (in angstroms) of the trajectory structures versus the starting conformation of the cyclic peptide (black) are shown for comparative purposes.