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Table 1 Features of the various MD runs. Summary of the main features of the various MD runs. Columns list the average total solvent accessible surface area (Total SASA), its hydrophobic (H-SASA) and polar component (P-SASA), the average radius of gyration (r. gyr.), the average number of residues in α- or 310-helices (hel. res.), the average number of hydrogen bonds (H-bonds) and the overall G-Factor from Procheck (Procheck).

From: A decoy set for the thermostable subdomain from chicken villin headpiece, comparison of different free energy estimators

Simulation

Total SASA

H-SASA

P-SASA

r. gyr.

hel. res.

H-bonds

Procheck

NATIVE

2990.81

1606.68

1384.12

9.55

17.39

23.8

0.14

F1

3072.17

1712.89

1359.28

9.74

13.69

24.1

0.15

F3

3193.06

1798.77

1394.29

10.43

13.04

24.1

0.18

F4

3117.71

1815.73

1301.98

9.58

5.45

20.9

0.30

F7

3088.72

1825.99

1262.72

10.07

0.29

18.5

0.38