Fig. S1. A plot comparing the root mean squared fluctuations extracted from the simulations together with those inferred from the crystallographic B-factors.

Fig. S2. The hydrogen atom identifiers taken from Grdadolnik et al. 1998. An animation of a trajectory showing the positions of structural water molecules in the vicinity of the C-terminus of vancomycin is also provided.

Table S1. The distances between pairs of hydrogens inferred from NOESY-NMR experiments of monomeric vancomycin, obtained from the simulations, and from the crystal structure 1AA5.

Movie S1. An animation showing the formation of stable networks of structural waters.

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