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

Table 1.

Overlap analysis between TR/pMH1 and pMH1: 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 1						Helix G-ALPHA 2						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	85, 85, 100	0.0598	0.0537	83, 83, 100	0.5340	0.4450	88, 90, 98	1.4069	1.2814	75, 98, 76	2.2926	2.8038	93, 93, 99	2.1500	2.1343	60, 100, 60	103.9811	182.3447
2	86, 88, 98			82, 82, 100			78, 78, 100	1.8610	1.5301	76, 97, 78			89, 90, 99			59, 100, 59
3	81, 88, 92			82, 82, 100			87, 87, 100			76, 95, 79			93, 93, 99			62, 100, 62
4	79, 89, 88	0.0190	0.0193	81, 81, 100			78, 81, 95			78, 95, 82			91, 100, 91			50, 99, 50
5	84, 92, 90	0.0846	0.0878	79, 79, 100			71, 82, 84	0.4921	0.4932	81, 96, 84			92, 100, 92			44, 98, 45
6	91, 96, 94			80, 80, 100			73, 86, 83			83, 96, 86			85, 88, 95	0.4209	0.3899	63, 94, 65
7	93, 100, 93			81, 81, 100			72, 84, 83			87, 100, 87			91, 100, 91	0.3083	0.3403	57, 95, 59
8	98, 100, 98			84, 84, 100			81, 86, 94	0.0892	0.0817	79, 100, 80			81, 100, 81	0.6711	0.7932	86, 93, 91	1.3926	1.4022
9	96, 100, 96			86, 86, 100			91, 91, 100	0.2003	0.1906	63, 100, 63			82, 100, 82			84, 90, 92
10	93, 100, 93			89, 89, 100			93, 93, 100			59, 100, 59			88, 100, 88			78, 92, 84	0.4004	0.4381
11	89, 100, 89	0.0206	0.0231	94, 94, 100	1.4719	1.4062	95, 97, 97			65, 100, 65			80, 100, 80			92, 98, 93	0.7684	0.8160
12	84, 99, 85			96, 96, 100			95, 98, 97			75, 100, 75			84, 99, 84			93, 100, 93
13	82, 96, 85			97, 97, 100			89, 99, 89	0.1597	0.1909	82, 82, 99			85, 100, 85			81, 100, 81	2.0290	2.4793
14	98, 99, 99	0.0046	0.0046	97, 98, 99			86, 100, 86			77, 80, 96			80, 85, 93			81, 100, 81
15	89, 100, 89	0.0179	0.0175	97, 98, 99			85, 100, 85			88, 92, 95	0.9357	0.9507	77, 88, 86	0.1092	0.1131	79, 100, 79
16	82, 95, 86			94, 96, 98			80, 100, 80			90, 96, 93			65, 81, 77			81, 100, 81
17	76, 82, 92			89, 92, 98			75, 100, 75			95, 100, 95			72, 93, 76	0.0451	0.0550	80, 100, 80
18	73, 79, 90			89, 91, 98			81, 100, 81			99, 100, 99			76, 87, 86	0.0505	0.0506	88, 99, 89
19	70, 80, 86	0.0292	0.0295	89, 91, 98			84, 100, 84			98, 98, 100			85, 98, 87	0.0480	0.0540	95, 100, 95	0.7683	0.7799
20	68, 81, 81			87, 90, 96			86, 100, 86			96, 97, 99			63, 82, 73	0.0498	0.0566	91, 95, 96
21	71, 84, 82			96, 97, 99			98, 100, 98	0.0354	0.0350	98, 98, 99			71, 100, 71	0.0876	0.1137	89, 100, 89	4.1430	4.6340
22	74, 88, 82			92, 92, 100			96, 98, 98			94, 100, 94			77, 96, 80			86, 100, 86
23	78, 89, 86			93, 93, 100			89, 92, 97			83, 100, 83	0.9217	1.0670	76, 85, 88	0.0506	0.0490	85, 100, 85
24	80, 93, 85	0.0111	0.0123	96, 96, 100			81, 89, 89	0.0682	0.0687	85, 100, 85			97, 97, 100	0.1365	0.1321	70, 80, 85
25	82, 97, 84			98, 98, 100			74, 86, 84			79, 100, 79			87, 93, 93			84, 100, 84
26	90, 93, 97	0.0064	0.0061	92, 92, 100			73, 85, 84			89, 99, 90			88, 91, 97			94, 99, 95	4.9333	5.1232
27	83, 83, 100	0.0161	0.0138	88, 88, 100	0.5348	0.4679	77, 86, 88			87,100, 87			87, 87, 99	0.0332	0.0330	61, 61, 100	1988.2326	1872.1905
28	86, 87, 99			89, 89, 100			79, 88, 88			79, 100, 79			85, 100, 85			89, 89, 100
29	91, 95, 96	0.1143	0.1213	86, 86, 100			75, 89, 83			83, 97, 85			58, 100, 58			68, 100, 68
30	96, 99, 97			85, 85, 100			76, 93, 81	0.0267	0.0302	80, 91, 87			69, 100, 69			86, 86, 100
31	90, 100, 90			87, 87, 100			83, 96, 86			82, 90, 90	0.3559	0.3519	79, 97, 81			80, 80, 100
32	91, 100, 91			87, 89, 98			89, 97, 92	0.0171	0.0182	83, 90, 92			89, 99, 89			85, 85, 100
33	92, 98, 94			90, 94, 96	0.0312	0.0304	88, 99, 89	0.1696	0.1927	82, 88, 92	0.1732	0.1651	94, 97, 97	0.0003	0.0003	75, 75, 100
34							86, 100, 86			85, 91, 92	0.4278	0.4305	63, 64, 98	0.0768	0.0573	58, 98, 60
35							86, 100, 86			85, 92, 91			56, 56, 99			96, 98, 97	21.7853	22.0348
36							82, 100, 82			84, 92, 90			80, 81, 99			81, 100, 81	2.8521	3.5230
37							86, 100, 86			84, 94, 89	0.2988	0.3086
38							84, 96, 87			85, 97, 87
39							82, 93, 88			84, 99, 84
40							83, 91, 91	0.0391	0.0391	80, 100, 80
Σ		0.3836	0.3890		2.5719	2.3495		4.5653	4.1518		5.4057	6. 0776		4.2379	4.3724		2131.2861	2095.7657

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.)