Analysing the UHBD solvation energy terms
The table lists experimental dG values (dGexp, calculated from corrected Ki), the electrostatic binding energy as well as the solvation energy terms for protein and ligand calculated by UHBD, the van der Waals and electrostatic interaction energies calculated from amber output by amber2golpe, the non-bonded electrostatic and van de Waals energies given in anal output.| RMSD | Fri Nov 18 15:41:14 CET 2005 | ||||||||||||
| xray/min | kcal/mol | amber2golpe | amber2golpe | amber non-bonded | amber non-bonded | ||||||||
| res | [A] | dGexp | dG_bind_elec | dG_solv_prot e1-e2 | dG_solv_lig e3-e4 | total amber vdw | total amber elec | eel | vdw | ||||
| A04.0 | 0.803 | -9.739 | -2.315 | -4.164 | -4.004 | -34.885 | -6.920 | -1491.559 | -2125.327 | ||||
| A12.0 | 0.82 | -9.164 | -2.726 | -3.191 | -3.626 | -25.992 | -6.256 | -1489.991 | -2117.528 | ||||
| A13.0 | 0.807 | -7.228 | -2.633 | -3.297 | -3.555 | -25.508 | -6.749 | -1491.404 | -2116.922 | ||||
| A14.0 | 0.774 | -8.493 | -2.428 | -4.109 | -4.252 | -35.798 | -7.497 | -1492.361 | -2125.238 | ||||
| A14.1 | 0.735 | -8.493 | -2.471 | -4.078 | -4.191 | -35.409 | -7.449 | -1492.404 | -2125.992 | ||||
| A15.0 | 0.815 | -9.077 | -2.537 | -3.992 | -4.104 | -35.321 | -7.400 | -1492.933 | -2127.771 | ||||
| A16.0 | 0.998 | -9.488 | -2.425 | -4.246 | -3.462 | -30.358 | -6.898 | -1490.204 | -2120.770 | ||||
| A17.0 | 1.103 | -10.2 | -1.870 | -4.121 | -3.490 | -34.282 | -6.178 | -1491.147 | -2126.685 | ||||
| A18.0 | 0.873 | -10.85 | -0.856 | -6.840 | -6.455 | -37.495 | -9.718 | -1493.968 | -2128.968 | ||||
| A19.0 | 0.32 | -9.105 | -2.383 | -4.398 | -6.258 | -28.580 | -7.940 | -1488.505 | -2122.727 | ||||
| A19.1 | 0.34 | -9.105 | -2.441 | -4.480 | -6.295 | -28.193 | -8.014 | -1488.565 | -2122.338 | ||||
| A19.4 | 0.347 | -9.105 | -1.984 | -4.422 | -6.196 | -28.835 | -7.567 | -1488.355 | -2122.917 | ||||
| A20.0 | 0.377 | -11.58 | -1.949 | -3.488 | -5.275 | -22.218 | -6.404 | -1490.546 | -2115.878 | ||||
| A20.1 | 0.174 | -11.58 | -2.146 | -3.688 | -5.348 | -21.389 | -6.731 | -1490.791 | -2114.960 | ||||
| A21.0 | 0.415 | -5.727 | -2.644 | -4.063 | -6.107 | -21.438 | -8.234 | -1488.163 | -2118.657 | ||||
| A21.1 | 0.579 | -5.727 | -2.881 | -4.590 | -6.225 | -24.253 | -8.261 | -1488.418 | -2115.776 | ||||
| A22.0 | 0.493 | -6.147 | -1.424 | -3.836 | -5.115 | -33.946 | -7.561 | -1491.384 | -2126.808 | ||||
| A23.0 | 0.919 | -7.12 | -0.324 | -6.559 | -6.070 | -35.840 | -7.753 | -1487.539 | -2124.712 | ||||
| A24.0 | 0.662 | -7.39 | -1.364 | -5.465 | -5.458 | -31.395 | -7.470 | -1488.561 | -2121.409 | ||||
| A25.0 | 0.98 | -7.662 | -0.924 | -7.039 | -6.289 | -37.004 | -10.448 | -1485.261 | -2130.701 | ||||
| A26.0 | 0.457 | -7.193 | -2.541 | -4.309 | -5.382 | -33.385 | -8.884 | -1485.113 | -2125.738 | ||||
| A28.0 | 0.957 | -8.445 | -2.595 | -8.855 | -10.161 | -56.085 | -20.743 | -1507.779 | -2161.036 | ||||
| A29.0 | 0.759 | -12.55 | 1.558 | -6.477 | -8.891 | -46.183 | -12.946 | -1491.759 | -2141.790 | ||||
| A30.0 | 0.613 | -10.17 | -2.442 | -5.609 | -7.758 | -34.665 | -9.609 | -1491.324 | -2128.562 | ||||
| A31.0 | 0.763 | -8.454 | -0.908 | -6.172 | -6.907 | -35.327 | -10.422 | -1495.109 | -2129.087 | ||||
| A32.0 | 0.861 | -11.18 | -1.300 | -5.527 | -6.342 | -35.927 | -9.586 | -1493.643 | -2131.605 | ||||
| A33.0 | 0.633 | -8.453 | -1.016 | -5.031 | -6.203 | -34.201 | -8.527 | -1492.630 | -2129.524 | ||||
| A34.0 | 0.888 | -10.09 | -3.025 | -5.309 | -7.747 | -35.293 | -15.993 | -1497.598 | -2130.923 | ||||
| A35.0 | 0.769 | -9.521 | -1.109 | -5.168 | -6.080 | -41.592 | -9.182 | -1491.407 | -2137.624 | ||||
| A36.0 | 0.911 | -9.979 | -0.859 | -4.906 | -5.638 | -38.215 | -8.198 | -1492.658 | -2134.540 | ||||
| A37.0 | 1.054 | -10.17 | -0.308 | -5.938 | -6.435 | -34.979 | -8.836 | -1493.423 | -2131.526 | ||||
| A38.0 | 0.947 | -8.021 | -4.224 | -4.996 | -6.226 | -32.570 | -10.881 | -1493.571 | -2124.852 | ||||
| A39.0 | 1.484 | -10.5 | -1.456 | -9.820 | -8.293 | -40.180 | -15.089 | -1505.312 | -2142.654 | ||||
| A40.0 | 1.636 | -10.3 | -1.107 | -9.551 | -8.186 | -47.902 | -15.092 | -1506.615 | -2152.361 | ||||
| A41.0 | 1.475 | -10.15 | -1.887 | -9.340 | -8.701 | -40.964 | -15.344 | -1507.036 | -2143.159 | ||||
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