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Root-mean-square fluctuation (RMSF) of Cα atoms of A. tenebrosa inhibitors during molecular dynamics simulation. A. tenebrosa inhibitors (A) ATPI-I and (B) ATPI-II were simulated in free form (green line) and in complex with kallikrein-related peptidase 5 (KLK5) (blue line), KLK7 (red line), and KLK14 (orange line). Cα RMSF values were averaged over the last 5 ns of the trajectories (n = 3). Residues at the N- and C-terminus are not shown.
