Table 5.

Overlap coefficient (OC) between χ1/χ2 probability distributions of the (Ala)₄-X-(Ala)₄ condensed phase simulations and crystallographic survey, using the Drude-2013 and Drude-2019 FF. The differences of OC between the two models are shown in the Diff. OC column where the larger differences indicate improved agreement with the Drude-2019 FF.

X	Drude-201321		Drude-2019		Diff. OC
	χ1	χ2	χ1	χ2	χ1	χ2
ARG	0.82	0.85	0.96	0.97	0.14	0.12
ASN	0.82	0.61	0.84	0.91	0.02	0.30
ASP	0.65	0.79	0.82	0.93	0.17	0.14
CYS	0.87		0.87		0.00
GLN	0.92	0.60	0.95	0.88	0.03	0.28
GLU	0.68	0.81	0.85	0.80	0.17	−0.01
HSD	0.94	0.80	0.94	0.95	0.00	0.15
ILE	0.78	0.89	0.90	0.90	0.12	0.01
LEU	0.88	0.92	0.96	0.92	0.08	0.00
LYS	0.81	0.93	0.89	0.90	0.08	−0.03
MET	0.92	0.88	0.91	0.96	−0.01	0.08
PHE	0.94	0.89	0.82	0.93	−0.12	0.04
SER	0.74		0.86		0.12
THR	0.74		0.88		0.14
TRP	0.86	0.74	0.86	0.80	0.00	0.06
TYR	0.72	0.74	0.91	0.83	0.19	0.09
VAL	0.87		0.82		−0.05	0.00
Average	0.82±0.02	0.80±0.03	0.88±0.01	0.90±0.02	0.06±0.02	0.09±0.03

Errors represent standard errors over the relevant amino acids.