Table 5. Torsion angles and energies of K-5a2 and 25a in different binding poses.

	Torsion angles (°)								NNRTI energy* (kcal/mol)
	τ1	τ2	τ3	τ4	τ5	τ6	τ7	τ8
WT RT/K-5a2	14	−17	−84	−71	2	−8	−97	—	−161.4
K103N RT/K-5a2	11	−23	−83	−73	6	−11	−102	—	−162.4
E138K RT/K-5a2	9	−19	−87	−68	2	−9	−97	—	−162.7
Y188L RT/K-5a2	3	−49	−66	−70	4	−2	−94	—	−160.9
WT RT/ETR†	—	—	—	16	−2	−13	−95	—	N/A
WT RT/25a	23	−26	−79	−79	1	0	−109	−40	−191.1
K103N RT/25a	7	−22	−81	−74	3	0	−110	−53	−187.7
E138K RT/25a	19	−29	−76	−77	0	3	−108	−53	−188.5
K103N/Y181C RT/25a	−4	−26	−76	−77	4	−1	−107	−54	−186.2
V106A/F227L RT/25a	14	−24	−72	−82	4	−4	−103	−163	−187.3
K101P RT/25a	5	−24	−84	−81	5	6	−112	−44	−190.1
Y181I RT/25a	−2	−15	−87	−72	6	4	−107	−57	−189.2
WT RT/RPV‡	—	—	—	10	−7	−13	−103	−28	N/A

* The NNRTI energy refers to the energy of K-5a2 or 25a itself at the specific conformations in different RT complexes. It was calculated using the MacroModel program in the Schrödinger software suite.

† Torsion angles of ETR were measured using the structure from PDB ID: 3MEC.

‡ Torsion angles of RPV were measured using the structure from PDB ID: 4G1Q.