N28, with its hydrogen, is mostly negative in the covalently bound molecule where it was slightly interacting (<1.5) in the non-covalent, but not much negative with score still ≥ -1.5. This score does include a hydrogen bond contribution in which this atom contributes in the covalent binding (next in paper). Next, O38 and O12 also have a negative component in their distributions with a wider spread. These 2 also have hydrogen bond contributions, as acceptors, and all 3 are polar adjacent to nonpolar amino acids. The negativity means that 1 to 3 of these atoms are repulsive in the overall binding of some of the ligands in the highest binding mode of score ≥ 97.