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A. Free energy profile for rotation around the glycosidic torsion angle χ in the Hoogsteen control structure with incoming dCTP+. Minima correspond to the syn (33°) and anti (217°) domains, with syn ∼5 kcal/mol lower in energy.
B. Free energy profile for rotation around the glycosidic torsion angle χ in the Hoogsteen control structure with incoming unprotonated dCTP. Minima correspond to the syn(43°) and anti (211°) domains, with anti ∼3.5 kcal/mol lower in energy.
