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Average combined ϕ and ψ deviations per residue from the bound state crystal structure (PDB id: 2FLU).31 Black bars are for the β-turn 4-mer, 77DEET80, and red bars are for the β-hairpin 13-mer, 72AQLQLDEETGEFL84. Data were analyzed over the last 0.1 μs of the simulations. (A) Uncapped peptide. (B) Capped peptide. (C) pThr-80 peptide.
