Table 1.

Binding free energy of BXA for the wild-type CEN and all the I38 mutation models.

Mutation	ΔGbind	Mutation	ΔGbind
WT	−8.97	I38Q	0.59
I38T	−2.3	I38E	0.96
I38F	−14.84	I38H	9.08
I38M	−0.65	I38L	−6.9
I38A	−6.52	I38K	2.17
I38G	−7.6	I38P	−14.91
I38R	9.45	I38W	−11.33
I38N	−9.01	I38V	−5.37
I38D	−5.71	I38Y	0.29
I38C	−8.99	I38S	−4.51