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Trisaccharide predicted conformation for compound 2 and compound 1 adjusting the backbone dihedral angles: τ, α/β, γ, δ/ε, ω/w for the former and τ, α/β, ω/w for the latter, in accord to the average values estimated using the MD simulation sampling procedure (material and methods). Possible extra-residue (GlcA) hydrogen bonds, contributing to 2 and 1 conformation stability, are underlined by dashed lines joining donor and acceptors atoms.
