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Protonation at the 2-Position The lowest energy S2 and O2 protonated structures calculated for [s 2 Urd+H] + and [s 4 Urd+H] + , S2A S2 and O2A S4 both display C2- endo sugar puckering with anti nucleobase orientations and S2HO2HO3 and O2HO2HO3 dual hydrogen-bonding interactions, respectively, providing stability through an ion-dipole interaction, although both are calculated to be more than 20 kJ/mol (B3LYP) and 17 kJ/mol (MP2) less stable than the calculated ground conformers

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After refinement, annealed omit maps were used to correct the course of the C-terminal chain residues in both orthorhombic and monoclinic crystal forms (Fig

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