TABLE 2.

Interaction Energy of βCD, E_int, with Residues of αHL and Its Mutants Averaged over MD Trajectories (van der Waals, E_vdw, and Electrostatic, E_ele, Contributions to the Energy Are Also Shown; E_int = E_vdw + E_ele Reported is the Average Value ± Standard Deviation in kcal/mol)^a

(a) βCD–αHLa
residue	Evdw	Eele	Eint
Glu111	−0.9 ± 0.1	1.9 ± 6.2	1.0 ± 6.2
Met113	−21.0 ± 2.0	−2.8 ± 2.0	−23.8 ± 2.8
Thr115	−12.3 ± 1.4	−1.6 ± 3.3	−13.9 ± 3.2
Thr145	−17.1 ± 1.7	−6.9 ± 3.4	−24.0 ± 3.3
Lys147	−3.0 ± 0.5	−4.0 ± 7.3	−7.0 ± 7.2
total	−54.3 ± 2.9	−13.5 ± 6.3	−67.8 ± 6.9
(b) βCD–M113V (final configuration)
residue	Evdw	Eele	Eint
Glu111	−6.8 ± 2.4	−40.6 ± 15.5	−47.4 ± 15.3
Met113	−17.4 ± 1.4	−1.1 ± 0.6	−18.5 ± 1.5
Thr115	−1.5 ± 0.3	0.9 ± 0.7	−0.6 ± 0.9
Thr145	−9.8 ± 1.0	−1.6 ± 1.0	−11.4 ± 1.4
Lys147	−28.0 ± 2.7	4.3 ± 10.7	−23.7 ± 9.8
total	−63.5 ± 3.8	−38.0 ± 9.6	−101.5 ± 10.2
(c) βCD–M113N
residue	Evdw	Eele	Eint
Glu111	−1.5 ± 1.5	5.5 ± 8	4.0 ± 8
Met113	−17.1 ± 1.8	−12.8 ± 4.5	−29.9 ± 4.4
Thr115	−12.3 ± 1.0	−2.8 ± 2.8	−15.1 ± 2.8
Thr145	−17.1 ± 1.3	−3.8 ± 2.5	−20.9 ± 2.6
Lys147	−5.0 ± 0.9	−12.6 ± 12.3	−17.6 ± 12.6
total	−52.9 ± 2.3	−26.5 ± 8.2	−79.4 ± 8.2
(d) βCD–M113A
residue	Evdw	Eele	Eint
Glu111	−1.0 ± 0.3	0.98 ± 6.6	−0.05 ± 6.6
Ala113	−1.0 ± 0.3	0.50 ± 0.3	−4.3 ± 1.0
Thr115	−12.6 ± 1.3	−3.2 ± 2.6	−15.8 ± 2.9
Thr145	−16.7 ± 2.2	−6.6 ± 3.6	−23.3 ± 4.3
Lys147	−4.1 ± 1.2	−5.7 ± 10.7	−9.7 ± 11.2
total	−39.3 ± 3.5	−14.0 ± 7.4	−53.3 ± 9.2
(e) βCD–M113E
residue	Evdw	Eele	Eint
Thr117	−12.3 ± 1.3	−2.7 ± 2.7	−14.9 ± 3.0
Glu113	−1.4 ± 0.7	−6.4 ± 8.0	−7.7 ± 8.0
Thr115	−6.4 ± 1.6	−1.4 ± 2.1	−7.7 ± 2.8
Thr145	−2.3 ± 0.9	−0.1 ± 1.0	−2.4 ± 1.5
Lys147	−0.2 ± 0.7	4.0 ± 3.7	3.8 ± 3.7
total	−22.3 ± 3.4	−6.4 ± 7.7	−28.9 ± 6.6

^aData are calculated on the basis of the MD trajectory in this work. They compare well with our previous work.¹⁹