. 2013 Jul 31;288(37):26658–26667. doi: 10.1074/jbc.M113.453803

TABLE 1.

Comparison of dynamic properties of the two wild-type A1 with those of the eight GOF mutants

Number	Name	C_αRMSD^a		DMC^a	θ^a	Ratio of θ >30°	SASA^a	Occupancy^b
Number	Name	Body	N-terminal arm	DMC^a	θ^a	Ratio of θ >30°	SASA^a	Arg⁵⁷⁸–Glu⁵⁰¹	Arg⁵⁷⁸–Glu⁵⁴²
		Å		Å	°		Å²	%
1	WT	1.24 ± 0.16	3.18 ± 0.49	21.9 ± 0.2	22.6 ± 1.5	2.30	14.43 ± 0.95	95.7 ± 3.2	2.10 ± 3.55
2	WT-NC	1.11 ± 0.16	4.04 ± 0.52	22.2 ± 0.6	21.5 ± 1.6	0.50	12.07 ± 1.26	96.9 ± 1.0	3.07 ± 1.24
3	R543Q	1.47 ± 0.11	8.43 ± 2.28	23.9 ± 1.3	27.8 ± 3.4	34.0	16.85 ± 1.85	6.53 ± 4.2	45.9 ± 5.2
4	I546V	1.42 ± 0.03	8.27 ± 4.65	24.2 ± 0.7	27.3 ± 3.2	35.6	15.76 ± 1.23	8.61 ± 6.6	48.5 ± 5.2
5	ΔSS	1.61 ± 0.41	9.75 ± 5.23	24.2 ± 0.9	26.5 ± 1.9	25.5	18.88 ± 0.46	0.65 ± 0.7	38.5 ± 13.6
6	E501A	1.34 ± 0.12	8.53 ± 3.08	22.8 ± 0.8	24.1 ± 2.4	10.0	14.60 ± 1.34	N/A	50.2 ± 2.1
7	R578Q	1.53 ± 0.05	8.96 ± 4.67	24.0 ± 0.9	27.6 ± 2.4	36.4	15.57 ± 2.50	N/A	N/A
8	R578W	1.85 ± 0.33	7.25 ± 2.01	22.8 ± 0.2	30.1 ± 9.0	43.7	19.05 ± 1.16	N/A	N/A
9	R578P	1.37 ± 0.03	11.4 ± 2.08	24.3 ± 0.9	23.8 ± 0.8	11.1	14.73 ± 0.71	N/A	N/A
10	R578L	1.49 ± 0.08	6.29 ± 1.04	23.4 ± 1.3	24.0 ± 1.2	19.7	14.51 ± 0.45	N/A	N/A

^a The data were averaged over the entire simulation duration of 100 ns for each of the three runs and shown as means ± S.E.

^b The occupancy values were presented as means ± S.D. of three different occupancies measured from three independent simulations within simulation time of 100 ns for each A1. θ is the α2-α1 interhelical angle of A1, and SASA denotes the average solvent-accessible surface area of the hydrophobic residues 553–556 in the β2-strand.