Table 2

Average values of geometrical property statistics during the last 30 ns of MD simulations
Model ΔSASA (A2) RMSD (A) Rg (A)
Total Basic Helix I Loop Helix II Basic
mon1 mon2 mon1 mon2 mon1 mon2 mon1 mon2 mon1 mon2 mon1 mon2
HOMODIMER (TWI_A/TWI_B) Wt -2266.56 (70.3) 3.64 (0.72) 2.99 (0.77) 2.32 (0.78) 3.01 (0.53) 0.43 (0.09) 0.39 (0.08) 2.02 (0.26) 1.21 (0.14) 0.97 (0.42) 1.01 (0.15) 8.35 (0.30) 7.46 (0.47)
R118C -2007.47 (111) 6.47 (0.45) 4.85 (1.02) 2.96 (0.19) 3.75 (0.38) 0.48 (0.11) 1.22 (0.36) 1.37 (0.12) 2.78 (0.32) 1.83 (0.56) 1.90 (0.47) 7.53 (2.51) 7.93 (0.64)
S144R -1743.64 (98.6) 3.50 (0.66) 6.09 (0.95) 2.51 (0.78) 3.06 (0.77) 0.52 (0.16) 0.64 (0.10) 1.37 (0.19) 1.54 (0.22) 0.90 (0.22) 0.97 (0.23) 7.83 (0.51) 7.60 (0.51)
K145E -1846.84 (134) 2.86 (0.40) 3.43 (0.41) 3.40 (0.78) 3.27 (0.38) 1.59 (0.13) 1.39 (0.13) 2.18 (0.16) 3.94 (3.94) 2.11 (0.42) 2.26 (0.26) 7.28 (0.25) 7.22 (0.28)
HETERODIMER (E47/TWI) Wt -1829.10 (88.8) 2.64 (0.25) 2.45 (0.57) 3.49 (0.24) 2.29 (0.53) 0.72 (0.13) 0.39 (0.08) 1.42 (0.25) 1.66 (0.24) 1.08 (2.29) 0.90 (0.26) 7.75 (0.68) 7.70 (0.44)
R118C -1797.56 (111.7) 2.91 (0.34) 3.27 (0.62) 3.80 (0.24) 2.80 (0.38) 1.27 (0.30) 1.22 (0.36) 1.60 (0.34) 1.43 (2.28) 0.60 (0.11) 0.96 (0.24) 7.20 (0.22) 7.43 (0.50)
S144R -1977.27 (78.2) 2.46 (0.37) 3.85 (0.35) 2.44 (0.22) 2.29 (0.55) 0.73 (0.11) 0.64 (0.10) 0.76 (0.13) 1.63 (0.15) 1.08 (0.14) 1.48 (0.15) 7.89 (0.39) 7.33 (0.27)
K145E -1902.91 (73) 3.23 (0.25) 4.46 (0.56) 4.02 (0.25) 5.39 (0.46) 2.22 (0.18) 1.39 (0.13) 2.21 (0.18) 2.68 (0.27) 2.21 (0.21) 2.11 (0.29) 8.19 (0.26) 8.07 (0.44)

Standard deviations are shown in parentheses. Å – angstrom (10-10 m); wt – wild-type; Rg – radius of gyration; RMSD – root-mean-square-deviation, taking as reference their respective starting structures. mon1 is monomer TWI_A in the homodimer and monomer E47 in the heterodimer; mon2 is monomer TWI_B in the homodimer and monomer TWI in the heterodimer.

Maia et al.

Maia et al. BMC Bioinformatics 2012 13:184   doi:10.1186/1471-2105-13-184

Open Data