Table 1 Average values and root-mean-square fluctuations of parameters calculated from MD trajectories after 4000 ps

M ± 2 m

σ

M ± 2 m

σ

C _α -atoms trace rmsd for full protein

0.36540 ± 0.00058

0.05404

0.35817 ± 0.00045

0.04326

C _α -atoms trace rmsd for domain I

0.30890 ± 0.00026

0.02438

0.31012 ± 0.00040

0.03861

C _α -atoms trace rmsd for domain II

0.18125 ± 0.00030

0.02758

0.18347 ± 0.00042

0.04051

C _α -atoms trace rmsd for domain III

0.17547 ± 0.00014

0.01277

0.20157 ± 0.00024

0.02270

Distance between centers of the domains I and II for all trajectories

3.26007 ± 0.00193

0.17880

3.33949 ± 0.00196

0.18727

Distance between centers of the domains I and II excluding trajectories 1,6,7,8,13 with "close" conformation for more than 500 ps

3.33688 ± 0.00159

0.11779

3.44489 ± 0.00212

0.14451

Distance between centers of the domains I and III

3.06352 ± 0.00087

0.08099

3.04624 ± 0.00069

0.06581

Distance between centers of the domains II and III

2.72471 ± 0.00050

0.04679

2.70452 ± 0.00048

0.04580

C _α -atoms trace rmsd of Asn311-Gly327 after fitting of domain II to the initial conformation

0.18791 ± 0.00025

0.02324

0.18904 ± 0.00045

0.04320

C _α -atoms trace rmsd of Gly422-Val437 after fitting of domain III to the initial conformation

0.17349 ± 0.00033

0.03101

0.19476 ± 0.00032

0.03070