Figure 3.

Torsional states visited during the 100 ns simulation time for LSTa (left) and LSTc (right). For each glycan, the dihedral angle pairs [ϕ₁ and ψ₁ (A and E), ϕ₂ and ψ₂ (B and F), ϕ₃ and ψ₃ (C and G), and ϕ₄ and ψ₄ (D and H)] are shown. The red dots represent conformers that better fit the experimental NMR NOESY data (rmsd_exp min set of conformations), while blue dots correspond to the conformers that exhibit poor agreement with the experimental constraints (rmsd_exp max). The positions and populations of the torsional states are listed in Table 2.