Table 3:

Comparison of the averaged dipole moment values for all the solutes in the binding pockets versus in bulk solution for Drude model of P38, Factor Xa, and TYK2 protein.

Protein	Solute	Pocket		Bulk		Difference	% Difference
		Average	Std. Error	Average	Std. Error
P38 Kinase	BENX	0.616	0.005	0.656	0.003	−0.041	−6.60
	PRPX	0.431	0.003	0.447	0.002	−0.016	−3.74
	MAMY	2.741	0.005	2.740	0.001	0.001	0.05
	IMIA	5.634	0.029	5.731	0.003	−0.097	−1.72
	MEOH	2.546	0.003	2.630	0.002	−0.083	−3.27
	AALD	3.595	0.010	3.664	0.002	−0.068	−1.90
	ACEY	7.108	0.033	7.137	0.003	−0.029	−0.40
	FORM	6.368	0.014	6.606	0.005	−0.238	−3.74
Factor Xa	BENX	0.582	0.016	0.654	0.003	−0.072	−12.37
	PRPX	0.418	0.012	0.443	0.002	−0.025	−5.98
	MAMY	2.737	0.018	2.739	0.002	−0.002	−0.07
	IMIA	5.715	0.071	5.727	0.004	−0.012	−0.21
	MEOH	2.526	0.008	2.630	0.003	−0.104	−4.12
	AALD	3.515	0.027	3.666	0.002	−0.151	−4.30
	ACEY	7.023	0.030	7.132	0.003	−0.109	−1.55
	FORM	6.402	0.038	6.600	0.006	−0.198	−3.09
TYK2	BENX	0.495	0.009	0.656	0.003	−0.161	−32.55
	PRPX	0.407	0.008	0.449	0.001	−0.042	−10.29
	MAMY	2.970	0.026	2.738	0.002	0.232	7.82
	IMIA	5.488	0.042	5.732	0.003	−0.244	−4.45
	MEOH	2.489	0.032	2.627	0.002	−0.139	−5.57
	AALD	3.523	0.015	3.669	0.003	−0.146	−4.15
	ACEY	6.931	0.012	7.134	0.003	−0.204	−2.94
	FORM	6.180	0.032	6.599	0.004	−0.419	−6.78