Table 3.

Residual decomposition analysis of binding free energies for relevant amino acid residues. All values are reported in Kcal/mol. The values for all residues are shown in Table S2 (Supplementary Materials).

AA Residue	SAM	SFG	1a	2a	2b	4c
Asn43	−0.7	−0.3	−3.4	−3.5	−0.9	−1.1
Tyr47	−2.2	0.0	0.0	0.0	−0.2	−0.1
Gly73	−1.8	−1.2	0.0	0.6	0.0	−0.8
Ser74	−1.0	−2.0	−6.2	−4.8	−1.0	−5.1
Lys76	0.1	−0.9	−4.3	−10.4	0.1	−6.2
Asp99	−12.7	−6.1	−5.2	−2.6	−4.0	−8.2
Leu100	−2.6	−2.9	−2.3	−2.3	−2.6	−2.6
Asp114	−1.8	−1.6	−1.3	−1.2	−1.0	−1.0
Cys115	−2.5	−2.9	−2.7	−2.5	−2.4	−1.6
Asp130	−4.4	0.3	2.7	0.7	1.2	2.1
Met131	−2.4	−3.5	−3.0	−2.9	−4.1	−4.7
Tyr132	−2.8	−1.6	−1.3	−2.2	−1.2	−1.7