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Starting poses for MD and BLUES simulations. The amino acids in sticks are he226 and Asp320, the purple sphere represents a sphere of 6 Å around the heme iron. Caffeine SOMs C10 is in orange, C12 is in cyan, C14 is in dark red, and C8 is in marine blue. The nitrogen atoms to which C10, C12, and C14 are bound, as well as C8, are labeled as well as Phe226.
