Table 1.

Decomposition of total intermolecular interaction energies (kcal/mol) between ligand and rMrgA receptor, calculated for the residues within 5 Å of the ligand.

Ligand	Coulomb	VDW	Hbonds	TOTAL
Adenine	−2.37 (100)	−11.63 (100)	−28.17 (100)	−42.17 (100)
1MA	−1.20 (50)	−16.16 (138)	−23.87 (84)	−41.23 (97)
6BAP	−0.35 (14)	−29.90 (257)	−12.58 (44)	−42.82 (101)
HPX	−3.06 (129)	−12.64 (108)	−13.95 (49)	−29.65 (70)
Guanine	−3.27 (137)	−14.26 (122)	−16.59 (58)	−34.12 (80)
Adenosine	−1.23 (51)	−22.84 (196)	−12.95 (45)	−37.02 (87)

The numbers in parentheses are percentages of interaction energies relative to that for adenine.