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Correlation of the energy-unweighted contact density (Sth) to the molecular dynamics Stertiary (Ster). Q* = 0.45 is used to match the simulation’s average value of Stertiary. There is good agreement for core residues and reasonable agreement for helical and sheet residues. The diagonal line Ster = Sth is indicated in black along with the separate correlation lines for core (red) and sheet (black) in a and α-helical (green), minicore (black), and turn and coil (red) residues in b.
