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. Author manuscript; available in PMC: 2014 May 24.
Published in final edited form as: J Chem Inf Model. 2013 May 15;53(5):1127–1137. doi: 10.1021/ci400147s

Figure 1.

Figure 1

(a) Representative structure of 1 from HREX simulations showing the carbohydrate unit and the first three amino acids (TVP). The H-bond is shown in black dotted line. The hydrogen’s involved in the ROE signals are identified using orange spheres and the interaction is highlighted using red arrows. (b) GalNAc (HN) − 1T/1S (O) H-bond distribution for 1, 10, 11, 2, 3, 14. Distances presented in Å.