Figure 5.

Predicted water molecules around proteins. (A) Using calculations for MD, HyPred, and randomly placed waters within 3 Å of the protein surface, the percentage of crystallographic water molecules with a predicted water molecule within 1 Å is calculated as function of the number of predicted water molecules as the density threshold is progressively decreased (bounded at r < 0.5 electrons/ų). There are 58, 74, and 101 water molecules in the Ub, Mb, and HEWL crystal structures, respectively (vertical black lines).(B) Accuracy, defined as the ratio of the number of crystallographic water molecules correctly predicted relative to the total number predicted, as a function of the total number of predicted water molecules.