Figure 5

Peptide conformation S3. Conformation of 1 + Ca with the lowest potential energy value determined with the Ca ion in a six-coordinate environment. (A) Full peptide displaying the Ω-loop involving residues V14-N25. (B) Portion of S3 showing the MD-predicted hydrogen bonds originating the Asx turn between residues D15 and N17, and the γ-turn between residues P24 and A26.