Fig. 3. Experimental structures match the designs. (A) Observed NOEs for PD-i3 (top) and PD-i6 (bottom). (B) Overlay of the designed model (green and red) with the ensemble of the 10 lowest-energy structures (in grey) for each peptide in water. (C) RMSD to the designed conformation during unrestrained MD trajectories (3 × 100 ns), starting from the lowest-energy NMR structure.
