At ligand (score) number 100 or 250 it can be seen that the difference in the running average RMSD is approximately 2. The running average isn't just a displacement of molecules by some distance but also includes the orientation and conformational change, in this case with respect to the reference molecule. There is clearly a much larger spread of docked ligands in the case of or approximate, as earlier in using binding volume. This estimate using volume is heuristically linear and the net result of delocalization and less binding interaction could be much more than x20. Having a more free and less interacting ligand is a result of an inappropriate to that region ligand which will slip away if the net protein-ligand interaction potential does not trap it and the CS molecule is not trapped in S197.