Table 3 Components of the free energies (in kcal/mol) calculated according to the MM/DDDC-HP(+HB) model. The distance dependent dielectric constant is 1r. The constant term x const is -13.355 kcal/mol
Original base | Mutated | ΔGexp | ΔGcalc | vdW | Coul | H | P | HB |
|---|---|---|---|---|---|---|---|---|
T3-A39 | C-G | 0.400 | 0.311 | -50.460 | -12.925 | 36.028 | 47.532 | -6.508 |
| Â | G-C | 0.600 | 0.204 | -50.326 | -12.684 | 35.875 | 47.203 | -6.508 |
| Â | A-T | 0.400 | -0.091 | -50.384 | -12.669 | 35.965 | 46.861 | -6.508 |
A4-T38 | C-G | 1.000 | 1.245 | -49.982 | -13.112 | 35.965 | 48.057 | -6.327 |
| Â | T-A | 1.400 | 2.666 | -49.455 | -13.227 | 35.992 | 48.858 | -6.147 |
| Â | G-C | 1.100 | 1.456 | -49.704 | -13.341 | 36.114 | 48.070 | -6.327 |
C5-G37 | T-A | 0.800 | 1.681 | -50.791 | -13.042 | 36.270 | 49.108 | -6.508 |
| Â | A-T | 0.600 | 0.404 | -50.786 | -12.985 | 36.360 | 47.860 | -6.689 |
| Â | G-C | 0.700 | 0.659 | -50.921 | -12.952 | 36.417 | 47.978 | -6.508 |
C6-G36 | T-A | 0.900 | 1.176 | -50.637 | -12.833 | 36.068 | 48.622 | -6.689 |
| Â | A-T | 1.000 | 1.918 | -50.517 | -12.560 | 35.698 | 49.161 | -6.508 |
| Â | G-C | 0.600 | 1.016 | -50.216 | -12.680 | 35.837 | 47.939 | -6.508 |
T7-A35 | G-C | 0.400 | 0.018 | -50.525 | -13.005 | 35.845 | 47.387 | -6.327 |
| Â | A-T | -0.200 | 0.301 | -50.387 | -13.076 | 35.731 | 47.715 | -6.327 |
| Â | C-G | 0.900 | 0.725 | -50.472 | -12.987 | 36.267 | 47.781 | -6.508 |
C8-G34 | T-A | 0.500 | 1.878 | -50.138 | -13.246 | 36.020 | 48.924 | -6.327 |
| Â | A-T | 3.600 | 2.417 | -49.584 | -12.945 | 35.415 | 49.213 | -6.327 |
| Â | G-C | 3.400 | 1.965 | -49.762 | -13.259 | 36.086 | 48.583 | -6.327 |
T9-A33 | A-T | 2.800 | 2.387 | -49.570 | -12.933 | 36.187 | 48.386 | -6.327 |
| Â | G-C | 1.000 | 1.111 | -49.390 | -13.552 | 36.308 | 47.427 | -6.327 |
| Â | C-G | 0.300 | 0.489 | -50.729 | -12.988 | 36.235 | 47.834 | -6.508 |
G10-C32 | A-T | 0.400 | 0.974 | -50.711 | -12.531 | 36.073 | 48.187 | -6.689 |
| Â | T-A | 0.500 | 1.377 | -50.195 | -13.338 | 36.243 | 48.530 | -6.508 |
| Â | C-G | 0.200 | 0.654 | -51.175 | -12.775 | 36.602 | 48.227 | -6.870 |
G11-C31 | C-G | 1.400 | -0.061 | -50.889 | -13.098 | 36.203 | 47.768 | -6.689 |
| Â | A-T | 1.100 | 0.760 | -50.512 | -13.375 | 35.925 | 48.766 | -6.689 |
| Â | T-A | 2.300 | 0.451 | -51.217 | -12.921 | 36.481 | 48.332 | -6.870 |
C12-G30 | G-C | 2.500 | 2.764 | -48.826 | -13.604 | 36.091 | 48.425 | -5.966 |
| Â | A-T | 2.500 | 1.043 | -50.496 | -12.687 | 36.059 | 48.030 | -6.508 |
| Â | T-A | 2.700 | 2.161 | -49.468 | -13.250 | 35.898 | 48.845 | -6.508 |
G13-C29 | A-T | 2.900 | 2.337 | -50.000 | -12.972 | 36.226 | 48.766 | -6.327 |
| Â | C-G | 3.400 | 2.413 | -49.823 | -12.729 | 36.460 | 48.188 | -6.327 |
| Â | T-A | 3.200 | 2.546 | -49.982 | -12.803 | 36.574 | 48.621 | -6.508 |
G14-G28 | C-G | 3.700 | 2.728 | -49.462 | -12.929 | 36.226 | 48.215 | -5.966 |
| Â | T-A | 3.700 | 2.834 | -49.692 | -12.379 | 35.851 | 48.556 | -6.147 |
| Â | A-T | 3.100 | 2.202 | -50.081 | -13.153 | 36.145 | 48.793 | -6.147 |
T15-A27 | G-C | 2.900 | 1.728 | -50.522 | -12.607 | 36.887 | 47.834 | -6.508 |
| Â | A-T | 2.000 | 1.089 | -50.515 | -12.812 | 36.617 | 47.663 | -6.508 |
| Â | C-G | 2.500 | 0.966 | -50.540 | -12.811 | 36.544 | 47.637 | -6.508 |
G16-C26 | C-G | 0.900 | 1.793 | -49.675 | -12.665 | 36.140 | 47.676 | -6.327 |
| Â | T-A | 1.000 | 1.767 | -50.112 | -12.163 | 35.993 | 47.912 | -6.508 |
| Â | A-T | 0.600 | 1.276 | -50.287 | -13.133 | 36.279 | 48.280 | -6.508 |
A17-T25 | C-G | 0.200 | 1.168 | -50.790 | -12.598 | 36.796 | 47.624 | -6.508 |
| Â | T-A | -0.100 | 1.134 | -50.710 | -12.660 | 36.638 | 47.729 | -6.508 |
| Â | G-C | -0.200 | 1.256 | -50.358 | -12.788 | 36.760 | 47.506 | -6.508 |
T18-A24 | C-G | 2.000 | 1.796 | -49.628 | -13.518 | 36.648 | 47.978 | -6.327 |
| Â | A-T | 2.800 | 2.799 | -49.290 | -13.722 | 36.428 | 48.885 | -6.147 |
| Â | G-C | 1.100 | 1.749 | -49.774 | -13.455 | 36.261 | 48.399 | -6.327 |
A19-T23 | T-A | 0.400 | 1.239 | -50.111 | -12.649 | 36.212 | 47.650 | -6.508 |
| Â | C-G | 0.500 | 1.378 | -50.196 | -12.587 | 36.216 | 47.808 | -6.508 |
| Â | G-C | 0.400 | 0.780 | -50.410 | -12.892 | 36.243 | 47.703 | -6.508 |
wild- type | -- | 0.000 | 1.158 | -50.404 | -13.063 | 36.234 | 48.254 | -6.508 |