Table 1. Energetic and Geometric Properties of Groups of Constructs of Different Apparent Dimerization and Statistical Significance of the Distributions^a.

TOXCAT range (% GpA)	25–50%	50–75%	75–100%	100–125%	125+%	correlation with TOXCAT
number of constructs	7	7	4	4	3
average TOXCAT (% GpA)	37 ± 1	58 ± 2	88 ± 4	118 ± 2	141 ± 7
CATM energy score (kcal/mol)b	–14.7 ± 2.5	–27.1 ± 2.5	–30.0 ± 2.0	–39.1 ± 2.8	–41.7 ± 7.5	p < 0.000001d
van der Waals (kcal/mol)	–26.2 ± 5.3	–33.7 ± 4.5	–33.6 ± 2.1	–39.3 ± 2.4	–39.0 ± 11.1	p < 0.005d
Cα-H hydrogen bonding (kcal/mol)	–5.2 ± 1.1	–8.0 ± 1.9	–9.7 ± 0.5	–12.0 ± 2.3	–13.0 ± 0.8	p < 0.000001d
solvation (kcal/mol)	16.7 ± 1.9	14.2 ± 1.9	13.3 ± 2.0	11.7 ± 2.4	10.6 ± 2.7	p < 0.00005d
crossing angle (deg)	–51 ± 4	–47 ± 6	–49 ± 2	–41 ± 7	–39 ± 7	p < 0.01d
number of Cα-H hydrogen bonds	4.6 ± 1.0	5.1 ± 1.1	6.0 ± 0.0	7.5 ± 1.0	8.0 ± 0.0	N/Ae
interface surface area (Å2)	4810 ± 490	4660 ± 500	4630 ± 190	4770 ± 540	4510 ± 280	–
interhelical distance (Å)	7.1 ± 0.2	6.7 ± 0.3	6.5 ± 0.1	6.4 ± 0.1	6.5 ± 0.0	p < 0.00005d
van der Waals/interface surface area [kcal/(mol Å2)]	–0.0054 ± 0.0012	–0.0073 ± 0.0015	–0.0073 ± 0.0005	–0.0083 ± 0.0008	–0.0086 ± 0.0021	p < 0.001d
sequences with GxxxG	2/7	4/7	3/4	4/4	3/3	p < 0.01f
sequences with Sm-xxx-Smc	6/7	7/7	4/4	4/4	3/3	–
sequences with Gly at N1	0/7	3/7	3/4	4/4	3/3	p < 0.0001f
sequences with Gly at C1	7/7	7/7	4/4	4/4	3/3	–
sequences with Gly at C5	2/7	1/7	0/4	2/4	1/3	–

^aAll values are reported as averages ± standard deviation unless noted. The outlier TNR12 was excluded from the 100–125% group.

^bValues are reported as averages ± standard error as in Figure 4.

^cSm-xxx-Sm are defined by any combinations of Gly, Ala, Ser, and Cys at the first and last position.

^dRank order (Spearman) correlation analysis.⁶⁰

^eRank correlation statistics not applicable to noncontinuous variable.

^fPoint Biserial Correlation analysis.⁶²