Mirijanian and Voth. 10.1073/pnas.0707500105.

Supporting Information

Files in this Data Supplement:

SI Figure 5
SI Table 1
SI Table 2
SI Table 3




SI Figure 5

Fig. 5. A plot of the x and y coordinates of CG site 2 for the HEb89 DSRU from the atomistic simulation and the CG simulation. The results of the atomistic simulations of the HEb89 DSRU are reproduced here from Mirijanian et al. (1).

1. Mirijanian D T, Chu J-W, Ayton G S, Voth G A (2007) Atomistic and coarse-grained analysis of double spectrin repeat units: The molecular origins of flexibility. J Mol Biol 365:523-534.





Table 1. Parameters of the bonding potentials of the coarse-grained HEb89 spectrin DSRU

Bonds

k, Kcal/mol/Å2

Average length, Å

5-2

1.90

14.27

5-3

6.50

10.62

4-3

6.97

12.34

4-1

2.18

16.70

6-1

2.26

18.98

6-3

2.15

12.77

6-5

0.74

20.40

7-3

0.62

11.93

7-5

1.64

10.18

7-2

3.86

15.83

7-4

0.03

22.84

9-8

1.64

10.18

9-1

2.63

15.83

8-1

1.90

14.26

11-2

2.18

16.70

10-2

2.26

18.98

The numbering scheme is according to the CG sites defined in Fig. 1. The errors in the force constants are determined to be approximately 30%.





Table 2. Parameters of the bending angle potentials of the coarse-grained HEb89 spectrin DSRU

Angles

k, Kcal/mol/rad2

Average angle, degrees

2-5-3

24.68

145.64

3-4-1

65.65

156.26

2-7-3

10.62

117.35

4-6-3

18.85

65.31

3-6-1

14.06

126.09

7-3-4

52.84

140.45

7-3-5

143.07

53.29

7-3-2

53.43

36.21

6-3-1

53.92

32.64

4-6-1

17.97

61.57

11-10-2

17.97

61.57

4-1-6

261.77

30.21

11-2-10

261.77

30.21

5-7-2

65.63

62.10

8-9-1

65.63

62.10

7-2-5

18.11

39.11

9-1-8

18.11

39.11

1-3-2

19.86

158.99

8-1-4

43.02

175.40

11-2-5

43.02

175.40

8-1-6

41.50

145.25

11-2-7

88.66

144.66

9-1-4

88.66

144.66

10-2-5

41.50

145.24

9-1-6

39.86

154.61

10-2-7

39.86

154.61

The numbering scheme is according to the CG sites defined in Fig. 1. The errors in the force constants are determined to be approximately 30%.





Table 3. Parameters of the dihedral angle potentials of the coarse-grained HEb89 spectrin DSRU

Dihedral angle

k, Kcal/mol

Average angle, degrees

2-5-7-3

82.94

165.54

1-4-6-3

110.54

170.40

6-5-4-7

27.72

178.24

8-9-6-4

22.52

132.82

5-7-10-11

22.52

132.82

The numbering scheme is according to the CG sites defined in Fig. 1. The errors in the force constants are determined to be approximately 30%.