Geometrical Center 43.0797445 11.333982 0.273968058 Geometrical Center 29.753987 -15.5399711 -14.1022379 ----- CONFORMATION NUMBER 0: lig.pdb Electrostatic (4r) Energy: -10.8422154 Desolvation Free Energy: 4.71162571 ---------------------------------------------- Top 20 Min & Max residues contributing to the binding free energy -4.500 114 ARG -3.332 171 TRP -1.555 36 ASP -1.495 9 TYR -1.233 116 ASN -0.893 88 TYR -0.726 38 VAL -0.629 63 SER -0.509 12 ASN -0.483 87 ASP -0.464 71 TRP -0.431 65 TYR -0.421 69 TYR -0.416 119 SER -0.413 130 PHE -0.388 118 PRO -0.275 172 SER -0.204 80 TYR -0.138 163 TYR -0.108 123 THR ----------------- 0.051 92 SER 0.055 7 GLN 0.058 13 LEU 0.064 32 GLY 0.078 124 SER 0.078 14 GLY 0.089 122 GLY 0.158 15 ASP 0.169 31 ASP 0.181 113 THR 0.196 121 THR 0.233 128 GLN 0.290 93 SER 0.351 10 ASN 0.408 35 SER 0.512 120 ILE 0.969 169 GLU 1.137 78 GLU 1.914 112 ASP 5.630 117 GLU Top 20 Min & Max ligand residues contributing to the desolvation free energy -2.822 171 TRP -1.583 9 TYR -0.822 88 TYR -0.678 38 VAL -0.482 71 TRP -0.453 118 PRO -0.436 65 TYR -0.420 130 PHE -0.410 115 THR -0.388 69 TYR -0.171 80 TYR -0.163 163 TYR -0.057 90 PRO -0.044 119 SER -0.004 170 ALA -0.004 89 ASN -0.004 113 THR -0.002 8 ASN -0.002 126 PHE -0.002 37 PHE ----------------- 0.130 7 GLN 0.179 122 GLY 0.199 35 SER 0.215 120 ILE 0.244 93 SER 0.256 121 THR 0.284 63 SER 0.313 116 ASN 0.315 10 ASN 0.322 123 THR 0.338 112 ASP 0.374 172 SER 0.428 12 ASN 0.585 128 GLN 1.095 87 ASP 1.156 169 GLU 1.187 78 GLU 1.267 36 ASP 1.853 114 ARG 2.740 117 GLU Top 20 Min & Max ligand residues contributing to the electrostatics energy -6.353 114 ARG -2.822 36 ASP -1.577 87 ASP -1.546 116 ASN -0.937 12 ASN -0.914 63 SER -0.650 172 SER -0.510 171 TRP -0.429 123 THR -0.372 119 SER -0.351 128 GLN -0.187 169 GLU -0.095 33 VAL -0.090 122 GLY -0.074 7 GLN -0.071 88 TYR -0.060 121 THR -0.050 78 GLU -0.049 8 ASN -0.048 38 VAL ----------------- 0.026 125 THR 0.032 90 PRO 0.034 126 PHE 0.036 10 ASN 0.047 93 SER 0.048 173 GLY 0.058 13 LEU 0.064 32 GLY 0.066 118 PRO 0.078 124 SER 0.078 14 GLY 0.088 9 TYR 0.158 15 ASP 0.169 31 ASP 0.184 113 THR 0.209 35 SER 0.297 120 ILE 0.326 115 THR 1.575 112 ASP 2.890 117 GLU Top 20 Min & Max receptor residues contributing to the desolvation free energy -3.166 279 LEU -1.076 178 PHE -0.478 360 PRO -0.274 280 GLY -0.210 281 GLY -0.140 278 ASN -0.109 162 GLY -0.050 282 TYR -0.003 179 THR -0.002 301 GLY 0.000 182 MET 0.000 22 ASP 0.000 21 HIS 0.000 20 PHE 0.000 19 PRO 0.000 18 ILE 0.000 17 THR 0.000 16 TYR 0.000 15 LEU 0.000 14 SER ----------------- 0.060 365 CYS 0.073 298 THR 0.095 177 GLN 0.100 176 PRO 0.154 181 SER 0.172 362 PHE 0.191 367 GLY 0.223 366 GLY 0.268 160 THR 0.269 358 ARG 0.311 286 ASN 0.343 307 ASP 0.399 207 ASP 0.571 364 GLY 0.867 302 LYS 0.932 277 ASN 0.960 342 ASP 1.079 363 THR 1.324 180 GLN 1.627 361 HIS Top 20 Min & Max receptor residues contributing to the electrostatics energy -3.181 160 THR -2.954 302 LYS -2.664 361 HIS -2.065 180 GLN -1.306 360 PRO -1.028 358 ARG -0.968 363 THR -0.959 177 GLN -0.895 181 SER -0.711 362 PHE -0.651 101 LYS -0.525 207 ASP -0.383 364 GLY -0.349 277 ASN -0.324 159 PRO -0.274 9 LYS -0.258 307 ASP -0.185 286 ASN -0.178 365 CYS -0.148 300 THR ----------------- 0.040 284 VAL 0.044 356 PHE 0.051 178 PHE 0.052 279 LEU 0.055 98 ASP 0.064 303 ASN 0.067 338 ALA 0.070 278 ASN 0.077 282 TYR 0.080 281 GLY 0.085 163 PRO 0.105 366 GLY 0.116 158 LEU 0.156 280 GLY 0.307 296 ASP 0.320 367 GLY 0.444 161 GLY 0.724 341 GLU 1.173 368 LEU 5.295 342 ASP Top 20 Min & Max receptor-ligand residue electrostatic contacts -2.798 302 LYS 117 GLU -2.256 361 HIS 114 ARG -1.953 363 THR 114 ARG -1.923 180 GLN 87 ASP -1.722 342 ASP 114 ARG -1.669 160 THR 116 ASN -1.589 160 THR 117 GLU -1.038 360 PRO 36 ASP -0.978 361 HIS 36 ASP -0.930 207 ASP 12 ASN -0.804 181 SER 172 SER -0.554 358 ARG 117 GLU -0.526 177 GLN 171 TRP -0.524 277 ASN 119 SER -0.508 358 ARG 36 ASP -0.506 9 LYS 117 GLU -0.444 177 GLN 63 SER -0.396 180 GLN 63 SER -0.378 307 ASP 123 THR -0.366 364 GLY 114 ARG -------------------------- 0.205 367 GLY 112 ASP 0.205 342 ASP 115 THR 0.229 342 ASP 78 GLU 0.229 342 ASP 116 ASN 0.239 342 ASP 36 ASP 0.247 362 PHE 112 ASP 0.253 161 GLY 117 GLU 0.264 342 ASP 112 ASP 0.291 277 ASN 120 ILE 0.299 180 GLN 172 SER 0.306 366 GLY 112 ASP 0.320 177 GLN 87 ASP 0.343 361 HIS 117 GLU 0.372 358 ARG 114 ARG 0.456 361 HIS 169 GLU 0.702 368 LEU 112 ASP 0.782 341 GLU 117 GLU 0.810 363 THR 117 GLU 0.935 302 LYS 114 ARG 5.597 342 ASP 117 GLU Top 20 Min & Max receptor-ligand residue free energy contacts -2.302 302 LYS 117 GLU -1.955 361 HIS 114 ARG -1.697 342 ASP 114 ARG -1.651 160 THR 116 ASN -1.448 279 LEU 9 TYR -1.275 363 THR 114 ARG -1.218 160 THR 117 GLU -1.137 180 GLN 87 ASP -1.009 362 PHE 171 TRP -0.879 360 PRO 171 TRP -0.777 177 GLN 171 TRP -0.770 360 PRO 36 ASP -0.710 181 SER 172 SER -0.707 178 PHE 171 TRP -0.554 358 ARG 117 GLU -0.543 279 LEU 38 VAL -0.531 207 ASP 12 ASN -0.506 9 LYS 117 GLU -0.493 358 ARG 36 ASP -0.474 361 HIS 36 ASP -------------------------- 0.285 277 ASN 122 GLY 0.300 361 HIS 78 GLU 0.306 302 LYS 118 PRO 0.348 161 GLY 117 GLU 0.372 358 ARG 114 ARG 0.391 366 GLY 112 ASP 0.395 362 PHE 114 ARG 0.396 367 GLY 112 ASP 0.404 362 PHE 169 GLU 0.491 361 HIS 117 GLU 0.532 362 PHE 78 GLU 0.536 180 GLN 172 SER 0.553 177 GLN 87 ASP 0.601 277 ASN 120 ILE 0.702 368 LEU 112 ASP 0.782 341 GLU 117 GLU 0.869 361 HIS 169 GLU 0.936 302 LYS 114 ARG 1.095 363 THR 117 GLU 6.449 342 ASP 117 GLU ---------------------------------------------- THE END