The H3 zinc site becomes octahedral with an additional water molecule and a nearby serine residue that coordinates to this zinc. These coordination changes are likely due to the fact that in the UAFF method, the zinc ion is still modeled with a point charge of +2 e, which may be too strong to keep the tetrahedral coordination from crystal structures, especially in the vicinity of neutral histidines. 4.4 Out-of-the-box restraint-based methods have weak predictiveness for binding affinities for VIM-2