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Starting and end trajectory after 25 nanoseconds of the restrained MD simulations of GdmF covalently linked to seco-progeldanamycin (top panel) and its hydroxymethyl derivative (bottom panel). The distance restraint (5 Å) between C-1 and C-19 contained a linearly increasing energy penalty during the simulation. Note, that for the hydroxymethyl derivative the aromatic ring moves out of plane in order to avoid clashes with P129.
