Table 2.

Results of the 10 independent MC simulations (without energy minimization) of experiment I

Energy*	rmsd†, Å
−37.7	0.4
−29.8	0.6
−22.6	7.6
−22.3	1.2
−22.2	0.8
−21.7	5.9
−21.5	6.8
−21.3	7.8
−21.3	6.8
−21.2	7.4

^*The GM is defined to be the set of energies for which the rmsd is less than 0.1 Å, i.e. E is in the range [−40.7; −40.3] kcal/mol. 

^†The rmsd is calculated between the lowest-energy structure of the ligand FPR and its reference structure, which is the structure obtained after energy-minimizing the x-ray structure of the complex, human α-thrombin-FPR.