. 2013 May 24;34(21):1862–1879. doi: 10.1002/jcc.23328

Table 3.

Overlap analysis between TR/pMH2 and pMH2: For each parameter, we calculated the three percentage scores po_∪IPR [eq. (7)], Inline graphic [eq. (8)], and [eq. (9)] depicted in Figure 2

	Helix G-ALPHA						Helix G-BETA						Ruled surface

	Average curvature (nm⁻¹)			Average torsion (nm⁻¹)			Average curvature (nm⁻¹)			Average torsion (nm⁻¹)			Average dist. par. (nm)			Average con. curvature (–)

Pos.	po_∪IPR, ,	ΣIPR_TR/pMH	ΣIPR_pMH	po_∪IPR, ,	ΣIPR_TR/pMH	ΣIPR_pMH	po_∪IPR, ,	ΣIPR_TR/pMH	ΣIPR_pMH	po_∪IPR, ,	ΣIPR_TR/pMH	ΣIPR_pMH	po_∪IPR, ,	ΣIPR_TR/pMH	ΣIPR_pMH	po_∪IPR, ,	ΣIPR_TR/pMH	ΣIPR_pMH
1	52, 100, 52	0.0224	0.0466	85, 85, 100	0.7992	0.8767	86, 89, 97	0.0351	0.0321	79, 79, 100	0.5437	0.4363	53, 98, 53	0.0537	0.0938	63, 75, 80	7192.7912	242.0003
2	51, 100, 51			81, 81, 100			87, 92, 95	0.028	0.0269	78, 78, 100			59, 98, 60			42, 58, 60
3	49, 100, 49			77, 78, 99			73, 73, 100	0.1603	0.0987	73, 77, 93			93, 93, 100	0.0698	0.0681	2, 2, 77
4	47, 100, 47			74, 75, 98			55, 55, 100			65, 75, 83	0.5008	0.5179	98, 98, 100			3, 3, 87
5	45, 100, 45			71, 73, 96			55, 55, 100			57, 75, 71			96, 99, 97			3, 3, 98
6	44, 100, 44			70, 73, 95			57, 57, 100			59, 85, 66			83, 99, 83	0.0263	0.0312	2, 2, 100
7	45, 100, 45			78, 82, 94			60, 60, 100			48, 50, 91	2.0719	1.2935	89, 99, 90	0.0370	0.0406	1, 1, 92
8	26, 72, 29	0.0099	0.0199	86, 92, 93			65, 65, 100			35, 35, 100			72, 88, 80	0.0501	0.0555	1, 1, 99
9	21, 58, 25			81, 91, 88			72, 73, 98			39, 39, 100			81, 82, 98	1.3196	0.7605	1, 1, 88	1231.3657	8.7009
10	32, 67, 37			74, 90, 81			53, 72, 68	0.0254	0.0265	45, 45, 100			70, 70, 100			5, 5, 90
11	32, 64, 39			75, 94, 79			54, 76, 64			57, 57, 100			70, 70, 100			9, 9, 96
12	42, 80, 47			76, 99, 77			72, 80, 88			64, 64, 100			59, 59, 100			8, 8, 85,	7.3921	1.4899
13	58, 100, 58	0.0089	0.0129	73, 100, 73			79, 79, 100	0.0623	0.0481	71, 71, 100			34, 34, 100			28, 33, 64
14	66, 100, 66			69, 100, 69			79, 79, 100			71, 75, 94			36, 44, 64	0.5815	0.5131	52, 73, 65
15	79, 100, 79			63, 100, 63			78, 78, 100			74, 81, 90			36, 53, 54			80, 80, 100	5.9707	3.8108
16	91, 100, 91	0.0112	0.0116	58, 100, 58			79, 79, 100			87, 100, 87			57, 80, 66			63, 63, 100
17	86, 92, 93			54, 96, 55			79, 79, 100			60, 100, 60			78, 100, 78	0.7831	1.1470	53, 53, 100
18	81, 87, 93	0.0163	0.0152	65, 87, 72	2.3438	1.7700	77, 77, 100			58, 65, 85	0.2331	0.1365	86, 100, 86			46, 46, 100
19	75, 83, 90			70, 82, 83			73, 73, 100			36, 39, 81			81, 100, 81			46, 46, 100
20	71, 80, 87	0.1551	0.1555	66, 79, 80			69, 69, 100			50, 51, 97	1.0263	0.6155	59, 100, 59			45, 45, 100
21	67, 77, 85			61, 73, 79			73, 81, 88	0.0053	0.0052	58, 58, 100			55, 100, 55			44, 44, 100
22	64, 74, 83			57, 68, 77			58, 75, 72			63, 64, 99			55, 100, 55			67, 67, 100
23	62, 72, 82			54, 65, 76			64, 64, 100	0.0400	0.0293	56, 58, 93			69, 100, 69			73, 73, 100
24	58, 72, 75			52, 62, 76			56, 56, 100			48, 56, 78	0.5330	0.3836	86, 100, 86			76, 100, 76
25	60, 75, 76			51, 60, 76			63, 65, 96			47, 55, 77			77, 100, 77			63, 100, 63
26	64, 78, 79			51, 59, 78			69, 70, 98			58, 58, 100	1.0473	0.6229	64, 70, 88	0.0447	0.0356	41, 49, 72	1.9430	1.3216
27	68, 82, 81			52, 59, 82			74, 77, 95			58, 58, 100			72, 96, 74	0.0246	0.0390	2, 2, 93	1513.3005	33.3980
28	70, 85, 80			51, 56, 85			87, 88, 99			62, 62, 100			21, 94, 21			93, 100, 93	937.5715	1011.3564
29	70, 89, 76			48, 52, 85			91, 100, 91	0.0066	0.0073	65, 65, 100			50, 77, 59	0.0037	0.0012	89, 89, 100	3.3865	2.8846
30							81, 100, 81	0.0060	0.0075	54, 54, 100			17, 21, 49			81, 81, 100
31							91, 100, 91	0.0115	0.0121	45, 52, 78	0.0901	0.0592	12, 12, 89			89, 89, 100
32							86, 92, 93			50, 90, 53	1.7403	1.7507	6, 6, 100	1.2107	0.6915	75, 75, 100
33							86, 86, 100	0.0433	0.0620	60, 100, 60			37, 38, 93			9, 95, 9
34							73, 73, 100			80, 100, 80			63, 66, 93			36, 79, 40	0.9998	1.9758
35							84, 93, 89			76, 80, 95
36							54, 100, 54			62, 66, 91
37							57, 100, 57			52, 56, 88	0.9036	0.5611
38							65, 100, 65			46, 50, 84
Σ		0.2238	0.2617		3.1430	2.647		0.4238	0.3557		8.6901	6.3772		4.2048	3.4771		10,894.7210	1306.9383

The results are highlighted according to the super-score (1st group: gray and bold, 2nd group: gray, and 3rd group: white). We calculated the sum of the IPRs in the obtained ranges and declared the overall sum in the last row. (We quoted four decimal places, since three decimal places are significant and the fourth decimal place contains the round-off error.)