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Representative structures of the three ligand-based clusters show the transition from a non-prime side bound peptide (B) over an intermediate (C) to the prime side bound and most-populated state (A). The residue-wise contact plots of the ligand residues Ala-1, Ala-2, Pro-3 and Phe-4 (D–G) show the number of native contacts in black and newly formed contacts in grey (running average of 100 ns).
