| mutant | timeseries | projected efield (MV/cm) | std dev (MV/cm) | t0 | g | Neff |
|---|---|---|---|---|---|---|
solvent | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
48.908 +- 0.464 | 18.472 | 2400.0 | 17.4 | 1586.4 | |
WT | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
23.652 +- 0.997 | 12.904 | 68000.0 | 190.9 | 167.6 | |
V281C | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
35.362 +- 1.263 | 11.580 | 29100.0 | 10.7 | 84.2 | |
M314H | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
27.196 +- 0.514 | 11.621 | 23100.0 | 13.5 | 511.5 | |
M314Y | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
23.061 +- 0.729 | 10.574 | 10200.0 | 94.1 | 210.4 | |
M314L | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
26.698 +- 0.653 | 12.513 | 22800.0 | 19.6 | 367.8 | |
V323C | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
46.182 +- 0.398 | 12.214 | 19800.0 | 10.8 | 940.5 | |
V323S | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
45.745 +- 0.565 | 12.011 | 22724.0 | 16.1 | 452.2 | |
V323T | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
42.536 +- 0.605 | 12.386 | 14100.0 | 38.0 | 418.6 | |
L325Y | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
46.499 +- 0.847 | 13.464 | 5700.0 | 96.2 | 252.5 | |
T338M | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
13.844 +- 0.365 | 5.918 | 20700.0 | 35.4 | 262.4 | |
T338N | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
46.589 +- 0.503 | 12.205 | 2400.0 | 46.9 | 588.1 | |
T338Q | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
10.530 +- 0.457 | 7.176 | 19500.0 | 42.6 | 246.4 | |
T338V | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
39.998 +- 0.809 | 12.124 | 23100.0 | 30.7 | 224.6 | |
T338I | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
35.946 +- 0.659 | 11.789 | 19200.0 | 33.8 | 319.7 | |
T338F | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
37.607 +- 1.068 | 14.657 | 26400.0 | 19.1 | 188.4 | |
T338L | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
23.590 +- 0.342 | 5.465 | 16800.0 | 51.6 | 255.8 | |
Y340F | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
29.843 +- 0.540 | 12.221 | 19800.0 | 19.9 | 513.2 | |
Y340H | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
43.102 +- 1.059 | 13.816 | 10200.0 | 116.2 | 170.4 | |
Y340K | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
39.457 +- 0.787 | 12.736 | 17400.0 | 48.2 | 261.6 | |
M341C | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
29.957 +- 0.690 | 10.557 | 13500.0 | 70.4 | 234.4 | |
M341H | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
38.403 +- 0.805 | 14.510 | 0.0 | 92.4 | 324.6 | |
A403C | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
22.675 +- 0.669 | 13.717 | 11400.0 | 44.2 | 420.7 | |
A403S | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
33.793 +- 0.635 | 11.188 | 1500.0 | 91.9 | 310.3 | |
A403T | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
26.741 +- 0.848 | 12.852 | 15900.0 | 61.4 | 229.7 | |
A403V | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
19.667 +- 0.572 | 10.931 | 2100.0 | 76.5 | 364.7 | |
V323C A403T | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
31.746 +- 0.606 | 11.903 | 22200.0 | 20.2 | 386.5 | |
V323S A403T | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
40.802 +- 0.615 | 13.184 | 600.0 | 64.1 | 458.9 | |
T338M A403T | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
44.849 +- 0.950 | 10.827 | 29100.0 | 6.9 | 130.2 | |
T338M A403C | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
34.557 +- 0.432 | 9.769 | 26400.0 | 7.0 | 511.6 | |
T338M A403S | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
15.185 +- 0.315 | 5.698 | 24000.0 | 18.4 | 326.5 | |
M314L L325Y T338M | ||||||
|
src_tbosutinib_c4+d2_refine_waters_tls_38
initial model final snapshot trajectory |
19.681 +- 0.686 | 9.942 | 23400.0 | 31.4 | 210.0 |
