Table 2. Ensemble averages, standard deviations, and standard error of the mean.
| 300 K | 375 K | ||||||
|---|---|---|---|---|---|---|---|
| DEGLYCO | M3N2 | G2F | DEGLCYO | M3N2 | G2F | ||
| < RMSD (Å) > *# | CH2 (H) | 2.15 (0.13, 0.001)+ |
2.12 (0.12, 0.001) |
1.94 (0.13, 0.001) |
2.89 (0.32, 0.003) |
2.91 (0.38, 0.004) |
2.43 (0.24, 0.002) |
| CH3 (H) | 1.73 (0.13, 0.001) |
1.85 (0.17, 0.002) |
1.80 (0.19, 0.002) |
2.37 (0.21, 0.002) |
2.22 (0.12, 0.001) |
2.31 (0.25, 0.002) |
|
| CH2 (K) | 2.31 (0.13, 0.001) |
2.13 (0.3, 0.003) |
2.14 (0.13, 0.001) |
3.0 (0.19, 0.002) |
2.84 (0.270, 0.003) |
2.45 (0.34, 0.003) |
|
| CH3 (K) | 1.77 (0.12, 0.001) |
1.70 (0.15, 0.002) |
1.92 (0.19, 0.002) |
2.12 (0.14, 0.001) |
2.08 (0.28, 0.003) |
2.36 (0.21, 0.002) |
|
| Fc | 4.65 (0.39, 0.004) |
4.25 (0.49, 0.005) |
3.74 (0.28, 0.003) |
8.09 (0.49, 0.005) |
6.97 (1.02, 0.11) |
5.60 (1.03, 0.11) |
|
| < Rg (Å) > *# | CH2 (H) | 14.90 (0.08, 0.001) |
14.88 (0.07, 0.001) |
14.92 (0.07, 0.001) |
14.8 (0.13, 0.001) |
14.70 (0.2, 0.002) |
14.88 (0.1, 0.001) |
| CH3 (H) | 14.39 (0.06, 0.001) |
14.37 (0.06, 0.001) |
14.36 (0.06, 0.001) |
14.43 (0.09, 0.001) |
14.45 (0.07, 0.001) |
14.46 (0.09, 0.001) |
|
| CH2 (K) | 14.84 (0.1, 0.001) |
14.81 (0.15, 0.002) |
14.85 (0.07, 0.001) |
14.79 (0.09, 0.001) |
14.71 (0.17, 0.002) |
14.71 (0.18, 0.002) |
|
| CH3 (K) | 14.39 (0.06, 0.001) |
14.35 (0.07, 0.001) |
14.37 (0.09, 0.001) |
14.47 (0.07, 0.001) |
14.46 (0.09, 0.001) |
14.44 (0.12, 0.001) |
|
| Fc | 26.68 (0.22, 0.002) |
26.48 (0.37, 0.003) |
26.30 (0.19, 0.002) |
24.12 (0.3, 0.003) |
25.75 (0.7, 0.007) |
25.55 (0.51, 0.005) |
|
| < HpASA (Å2) > *† | CH2 (H) | 3493.9 (103.7, 1.12) |
3422.9 (94.1, 1.0) |
3396.6 (84.2, 0.88) |
3411.1 (139.6, 1.45) |
3580.5 (115.3, 1.21) |
3470.9 (138.2, 1.45) |
| CH3 (H) | 2358.0 (89.4, 0.91) |
2346.3 (72.9, 0.76) |
2368.0 (92.8, 0.96) |
2213.4 (109.6, 1.21) |
2333.1 (92.2, 0.97) |
2266.7 (98.0, 1.03) |
|
| CH2 (K) | 3509.5 (110.8, 1.22) |
3631.8 (84.1, 0.88) |
3493.3 (85.0, 0.88) |
3170.6 (203.4, 2.12) |
3576.0 (140.4, 1.54) |
3610.2 (136.5, 1.42) | |
| CH3 (K) | 2367.2 (88.6, 0.89) |
2374.3 (76.5, 0.81) |
2353.2 (77.0, 0.80) |
2304.1 (87.0, 0.91) |
2378.0 (100.0, 1.05) |
2453.8 (130.5, 1.37) | |
| Fc | 14034.9 (187.6, 1.92) | 14125.8 (229.9, 2.35) | 14015.6 (196.8, 2.01) | 13185.5 (425.6, 4.37) | 14081.0 (295.5, 3.11) | 14126.8 (355.1, 3.75) | |
| < |CH2-CH2| (Å) > *‡ | 9.615 (2.1, 0.21) |
14.36 (1.6, 0.17) |
13.67 (1.1, 0.12) |
18.455 (2.5, 0.26) |
15.53 (2.4, 0.25) |
14.785 (1.8, 0.19) |
|
*Averages computed using both 100 ns trajectories at indicated temperature after removal of initial 10 ns for system equilibration. +Standard deviation (σ) and Standard Error of the mean (SE) are provided for each average (σ, SE). Standard error of the mean is calculated as σ/√(number of trajectory samples; 9000). 95% confidence intervals for the mean can be calculated as (average < x > ± SE*1.96). # Structural measures were computed using all heavy atoms. †Hydrophobic surface area was computed using the surface of all carbon atoms and hydrogens attached to carbons. ‡Average distance between Gly234 in CH2 domains of H and K chains.