The modeling presented here is over a range of scores, within the primary docking mode, and the x-ray structure is from a low entropic energetic state of the protein-ligand complex. The use of distributions over a small range of protein-ligand energies matches if one considers the wiggle of an x-ray determined epitope within the cavity. Any small discrepancies could be due to 1) fixed x-ray structure versus dynamic modeling, 2) the use of different x-ray structures, 3) computational modeling of the bound ligand including additional explicit waters. Lastly, in (whose x-ray structure 7SI9 is used here) the relevance of Mpro's HIS 164 in the structure activity is pointed out in their analysis, and the modeled binding here with Mpro contains this amino acid.