| Chain sequence(s) | MSRKGPRAEVCADCSAPDPGWASISRGVLVCDECCSVHRSLGRHISIVKHLRHSAWPPTLLQMVHTLASNGANSIWEHSLLDPAQVQSGRRKANPQDKVHPIKSEFIRAKYQMLAFVHKLPCRDDDGVTAKDLSKQLHSSVRTGNLETCLRLLSLGAQANFFHPEKGTTPLHVAAKAGQTLQAELLVVYGADPGSPDVNGRTPIDYARQAGHHELAERLVECQYELTDRLAFYLCGRKPDHKNGHYIIPQMADRSRQKCMSQSLDLSELAKAAKKKLQALSNRLFEELAMDVYDEVDRRENDAVWLATQNHSTLVTERSAVPFLPVNPEYSATRNQGRQKLARFNAREFATLIIDILSEAKRRQQGKSLSSPTDNLELSARNQSDLDDQHDYDSVASDEDTDQEPLPSAGATRNNRARSMDSSDLSDGAVTLQEYLELKKALATSEAKVQQLMKVNSSLSDELRKLQREIHKLQAENLQLRQPPGPVPVPSLPSERAEHTLMGPGGSTHRRDRQAFSMYEPGSALKPFGGAPGDELATRLQPFHSTELEDDAIYSVHVPAGLYRIRKGVSASSVTFTPSSPLLSSSQEGSRHASKLSRHGSGAESDYENTQSGEPLLGLEGKRFLELSKEDELHAELESLDGDPDPGLPSTEDVILKTEQVTKNIQELLRAAQEFKHDSFVPCSEKIHLAVTEMASLFPKRPALEPVRSSLRLLNASAYRLQSECRKTVPPEPGAPVDFQLLTQQVIQCAYDIAKAAKQLVTITTREKKQ input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:12:14)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/df0a4c36e7237e/tmp/folded.pdb (00:12:14)
[INFO] Main: Simulation completed successfully. (00:16:11)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 0.2755 | |
| 2 | S | A | -1.1315 | |
| 3 | R | A | -2.6698 | |
| 4 | K | A | -3.1435 | |
| 5 | G | A | -2.4301 | |
| 6 | P | A | -2.1798 | |
| 7 | R | A | -2.5644 | |
| 8 | A | A | -1.6209 | |
| 9 | E | A | -1.7405 | |
| 10 | V | A | -0.5294 | |
| 11 | C | A | 0.0000 | |
| 12 | A | A | -0.1071 | |
| 13 | D | A | 0.0000 | |
| 14 | C | A | 0.0000 | |
| 15 | S | A | -0.8351 | |
| 16 | A | A | -1.0467 | |
| 17 | P | A | -1.0419 | |
| 18 | D | A | -1.9751 | |
| 19 | P | A | 0.0000 | |
| 20 | G | A | 0.0000 | |
| 21 | W | A | 0.0000 | |
| 22 | A | A | 0.0000 | |
| 23 | S | A | 0.0000 | |
| 24 | I | A | 0.0000 | |
| 25 | S | A | 0.0618 | |
| 26 | R | A | -0.1803 | |
| 27 | G | A | 0.0000 | |
| 28 | V | A | 0.0000 | |
| 29 | L | A | 0.0000 | |
| 30 | V | A | 0.0000 | |
| 31 | C | A | 0.0000 | |
| 32 | D | A | -1.0817 | |
| 33 | E | A | -1.5401 | |
| 34 | C | A | 0.0000 | |
| 35 | C | A | 0.0000 | |
| 36 | S | A | 0.0000 | |
| 37 | V | A | 0.0000 | |
| 38 | H | A | 0.0000 | |
| 39 | R | A | 0.0000 | |
| 40 | S | A | 0.1081 | |
| 41 | L | A | 0.0000 | |
| 42 | G | A | 0.1288 | |
| 43 | R | A | -0.2527 | |
| 44 | H | A | -0.5817 | |
| 45 | I | A | 0.0000 | |
| 46 | S | A | 0.0000 | |
| 47 | I | A | 0.0149 | |
| 48 | V | A | 0.0000 | |
| 49 | K | A | -0.4706 | |
| 50 | H | A | 0.0000 | |
| 51 | L | A | -0.7487 | |
| 52 | R | A | -1.8829 | |
| 53 | H | A | -0.8879 | |
| 54 | S | A | -0.5237 | |
| 55 | A | A | -0.2691 | |
| 56 | W | A | -0.2078 | |
| 57 | P | A | -0.2319 | |
| 58 | P | A | -0.3859 | |
| 59 | T | A | -0.5476 | |
| 60 | L | A | -0.0543 | |
| 61 | L | A | -0.1912 | |
| 62 | Q | A | -1.0469 | |
| 63 | M | A | 0.0000 | |
| 64 | V | A | 0.0000 | |
| 65 | H | A | -0.9328 | |
| 66 | T | A | -0.9963 | |
| 67 | L | A | 0.0000 | |
| 68 | A | A | -0.9326 | |
| 69 | S | A | -1.5109 | |
| 70 | N | A | -1.7710 | |
| 71 | G | A | -1.0240 | |
| 72 | A | A | 0.0000 | |
| 73 | N | A | -0.6403 | |
| 74 | S | A | -0.3617 | |
| 75 | I | A | 0.0000 | |
| 76 | W | A | 0.0000 | |
| 77 | E | A | 0.0000 | |
| 78 | H | A | -0.4209 | |
| 79 | S | A | -0.2357 | |
| 80 | L | A | -0.5001 | |
| 81 | L | A | 0.9288 | |
| 82 | D | A | -0.2690 | |
| 83 | P | A | -0.3704 | |
| 84 | A | A | -0.4824 | |
| 85 | Q | A | -1.1155 | |
| 86 | V | A | -0.9715 | |
| 87 | Q | A | -1.9125 | |
| 88 | S | A | -1.7182 | |
| 89 | G | A | -2.0447 | |
| 90 | R | A | -2.9344 | |
| 91 | R | A | -3.2314 | |
| 92 | K | A | -2.1755 | |
| 93 | A | A | 0.0000 | |
| 94 | N | A | -2.3153 | |
| 95 | P | A | -1.7279 | |
| 96 | Q | A | -2.1659 | |
| 97 | D | A | -2.1073 | |
| 98 | K | A | -2.3964 | |
| 99 | V | A | -1.5874 | |
| 100 | H | A | -1.9401 | |
| 101 | P | A | -1.1759 | |
| 102 | I | A | -0.8114 | |
| 103 | K | A | 0.0000 | |
| 104 | S | A | 0.0000 | |
| 105 | E | A | -1.9819 | |
| 106 | F | A | 0.0000 | |
| 107 | I | A | 0.0000 | |
| 108 | R | A | -1.1963 | |
| 109 | A | A | -0.5514 | |
| 110 | K | A | 0.0000 | |
| 111 | Y | A | 0.0000 | |
| 112 | Q | A | -0.6863 | |
| 113 | M | A | 0.8049 | |
| 114 | L | A | 0.4685 | |
| 115 | A | A | 0.1217 | |
| 116 | F | A | 0.0000 | |
| 117 | V | A | -0.0964 | |
| 118 | H | A | -0.8337 | |
| 119 | K | A | -1.0071 | |
| 120 | L | A | 0.6253 | |
| 121 | P | A | -0.4181 | |
| 122 | C | A | -1.3773 | |
| 123 | R | A | -3.2929 | |
| 124 | D | A | -3.6034 | |
| 125 | D | A | -3.3489 | |
| 126 | D | A | -2.4120 | |
| 127 | G | A | -1.6412 | |
| 128 | V | A | 0.0489 | |
| 129 | T | A | -1.1990 | |
| 130 | A | A | -1.9848 | |
| 131 | K | A | -2.2665 | |
| 132 | D | A | -2.5731 | |
| 133 | L | A | -1.6135 | |
| 134 | S | A | 0.0000 | |
| 135 | K | A | -2.1211 | |
| 136 | Q | A | -1.9810 | |
| 137 | L | A | 0.0000 | |
| 138 | H | A | 0.0000 | |
| 139 | S | A | -1.0501 | |
| 140 | S | A | -1.3059 | |
| 141 | V | A | 0.0000 | |
| 142 | R | A | -2.4119 | |
| 143 | T | A | -1.5875 | |
| 144 | G | A | -1.5429 | |
| 145 | N | A | -1.9960 | |
| 146 | L | A | 0.0000 | |
| 147 | E | A | -1.3115 | |
| 148 | T | A | -0.8917 | |
| 149 | C | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | R | A | -0.4408 | |
| 152 | L | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | S | A | -0.1124 | |
| 155 | L | A | -0.2292 | |
| 156 | G | A | -1.0577 | |
| 157 | A | A | 0.0000 | |
| 158 | Q | A | -1.2040 | |
| 159 | A | A | 0.0000 | |
| 160 | N | A | -0.9692 | |
| 161 | F | A | -0.2861 | |
| 162 | F | A | 0.4869 | |
| 163 | H | A | 0.0000 | |
| 164 | P | A | -1.1079 | |
| 165 | E | A | -2.3995 | |
| 166 | K | A | -2.1434 | |
| 167 | G | A | 0.0000 | |
| 168 | T | A | -0.3481 | |
| 169 | T | A | 0.0000 | |
| 170 | P | A | 0.0000 | |
| 171 | L | A | 0.0000 | |
| 172 | H | A | 0.0000 | |
| 173 | V | A | -0.8965 | |
| 174 | A | A | 0.0000 | |
| 175 | A | A | 0.0000 | |
| 176 | K | A | -2.3493 | |
| 177 | A | A | -1.4249 | |
| 178 | G | A | -1.5921 | |
| 179 | Q | A | -1.1974 | |
| 180 | T | A | -0.6851 | |
| 181 | L | A | -0.1771 | |
| 182 | Q | A | 0.0000 | |
| 183 | A | A | 0.0000 | |
| 184 | E | A | 0.0000 | |
| 185 | L | A | 0.0000 | |
| 186 | L | A | 0.0000 | |
| 187 | V | A | 0.1232 | |
| 188 | V | A | 0.4437 | |
| 189 | Y | A | 0.0431 | |
| 190 | G | A | -0.5655 | |
| 191 | A | A | 0.0000 | |
| 192 | D | A | -1.0561 | |
| 193 | P | A | 0.0000 | |
| 194 | G | A | -0.5921 | |
| 195 | S | A | -0.6327 | |
| 196 | P | A | -0.4853 | |
| 197 | D | A | 0.0000 | |
| 198 | V | A | 0.5339 | |
| 199 | N | A | -0.8798 | |
| 200 | G | A | -0.9457 | |
| 201 | R | A | -1.0051 | |
| 202 | T | A | -0.7869 | |
| 203 | P | A | 0.0000 | |
| 204 | I | A | -1.3024 | |
| 205 | D | A | -1.7296 | |
| 206 | Y | A | -1.6440 | |
| 207 | A | A | 0.0000 | |
| 208 | R | A | -3.5889 | |
| 209 | Q | A | -2.6266 | |
| 210 | A | A | -1.9723 | |
| 211 | G | A | -2.2674 | |
| 212 | H | A | -2.7156 | |
| 213 | H | A | -3.2762 | |
| 214 | E | A | -3.2653 | |
| 215 | L | A | 0.0000 | |
| 216 | A | A | 0.0000 | |
| 217 | E | A | -3.0645 | |
| 218 | R | A | -1.7650 | |
| 219 | L | A | 0.0000 | |
| 220 | V | A | -1.0881 | |
| 221 | E | A | -1.6673 | |
| 222 | C | A | -0.8190 | |
| 223 | Q | A | -0.8339 | |
| 224 | Y | A | 0.0000 | |
| 225 | E | A | -0.8128 | |
| 226 | L | A | -0.3153 | |
| 227 | T | A | -0.0708 | |
| 228 | D | A | 0.0000 | |
| 229 | R | A | -0.3006 | |
| 230 | L | A | 0.0000 | |
| 231 | A | A | 0.0000 | |
| 232 | F | A | -0.0048 | |
| 233 | Y | A | 0.3882 | |
| 234 | L | A | 0.5313 | |
| 235 | C | A | -0.2707 | |
| 236 | G | A | -0.9304 | |
| 237 | R | A | -2.2952 | |
| 238 | K | A | -2.4125 | |
| 239 | P | A | -2.2523 | |
| 240 | D | A | -3.4668 | |
| 241 | H | A | -2.9033 | |
| 242 | K | A | -3.2503 | |
| 243 | N | A | -2.8438 | |
| 244 | G | A | -1.9019 | |
| 245 | H | A | -1.6414 | |
| 246 | Y | A | -0.4546 | |
| 247 | I | A | -0.1155 | |
| 248 | I | A | 0.5304 | |
| 249 | P | A | 0.1171 | |
| 250 | Q | A | -1.1048 | |
| 251 | M | A | -0.8820 | |
| 252 | A | A | -1.2570 | |
| 253 | D | A | -2.2741 | |
| 254 | R | A | -3.0281 | |
| 255 | S | A | -2.6413 | |
| 256 | R | A | -3.5044 | |
| 257 | Q | A | -3.0266 | |
| 258 | K | A | -2.3232 | |
| 259 | C | A | -0.4335 | |
| 260 | M | A | 0.0699 | |
| 261 | S | A | -0.1464 | |
| 262 | Q | A | -0.7288 | |
| 263 | S | A | -0.6921 | |
| 264 | L | A | 0.4942 | |
| 265 | D | A | -1.4162 | |
| 266 | L | A | -0.2935 | |
| 267 | S | A | -0.8106 | |
| 268 | E | A | -1.7741 | |
| 269 | L | A | -0.1421 | |
| 270 | A | A | -1.2916 | |
| 271 | K | A | -2.8399 | |
| 272 | A | A | -1.9463 | |
| 273 | A | A | -1.8632 | |
| 274 | K | A | -2.7843 | |
| 275 | K | A | -3.2408 | |
| 276 | K | A | -3.0282 | |
| 277 | L | A | 0.0000 | |
| 278 | Q | A | -2.0250 | |
| 279 | A | A | -1.1580 | |
| 280 | L | A | -0.8196 | |
| 281 | S | A | -1.0888 | |
| 282 | N | A | -2.2159 | |
| 283 | R | A | -2.4939 | |
| 284 | L | A | -0.4748 | |
| 285 | F | A | 0.0000 | |
| 286 | E | A | -2.4472 | |
| 287 | E | A | -1.5673 | |
| 288 | L | A | -0.5040 | |
| 289 | A | A | 0.0000 | |
| 290 | M | A | -0.0744 | |
| 291 | D | A | 0.0000 | |
| 292 | V | A | 0.0000 | |
| 293 | Y | A | 0.0000 | |
| 294 | D | A | 0.0000 | |
| 295 | E | A | 0.0000 | |
| 296 | V | A | 0.0000 | |
| 297 | D | A | 0.0000 | |
| 298 | R | A | -0.4345 | |
| 299 | R | A | -0.5013 | |
| 300 | E | A | -0.5379 | |
| 301 | N | A | 0.0000 | |
| 302 | D | A | -0.0865 | |
| 303 | A | A | 0.5264 | |
| 304 | V | A | 0.1611 | |
| 305 | W | A | 0.0000 | |
| 306 | L | A | 1.3137 | |
| 307 | A | A | 0.4646 | |
| 308 | T | A | -0.1926 | |
| 309 | Q | A | -0.5607 | |
| 310 | N | A | -1.2458 | |
| 311 | H | A | -0.8247 | |
| 312 | S | A | -0.3823 | |
| 313 | T | A | -0.3772 | |
| 314 | L | A | 0.6033 | |
| 315 | V | A | 1.1542 | |
| 316 | T | A | 0.1317 | |
| 317 | E | A | -0.9888 | |
| 318 | R | A | -1.8355 | |
| 319 | S | A | -0.8571 | |
| 320 | A | A | -0.3166 | |
| 321 | V | A | -0.1270 | |
| 322 | P | A | -0.1595 | |
| 323 | F | A | 0.2018 | |
| 324 | L | A | 0.0000 | |
| 325 | P | A | 0.7969 | |
| 326 | V | A | 1.2437 | |
| 327 | N | A | 0.0000 | |
| 328 | P | A | -0.6322 | |
| 329 | E | A | -1.6582 | |
| 330 | Y | A | -0.6403 | |
| 331 | S | A | -0.7482 | |
| 332 | A | A | -0.4555 | |
| 333 | T | A | -0.7206 | |
| 334 | R | A | -1.0125 | |
| 335 | N | A | 0.0000 | |
| 336 | Q | A | -1.6544 | |
| 337 | G | A | -1.5135 | |
| 338 | R | A | 0.0000 | |
| 339 | Q | A | -1.3208 | |
| 340 | K | A | -2.3892 | |
| 341 | L | A | 0.0000 | |
| 342 | A | A | -1.3166 | |
| 343 | R | A | -2.4140 | |
| 344 | F | A | -1.6747 | |
| 345 | N | A | -2.1264 | |
| 346 | A | A | -1.0069 | |
| 347 | R | A | -1.5190 | |
| 348 | E | A | -2.1102 | |
| 349 | F | A | 0.0000 | |
| 350 | A | A | -0.6785 | |
| 351 | T | A | -0.8861 | |
| 352 | L | A | -0.2600 | |
| 353 | I | A | 0.0000 | |
| 354 | I | A | 0.2772 | |
| 355 | D | A | -0.3938 | |
| 356 | I | A | 0.0000 | |
| 357 | L | A | 0.0000 | |
| 358 | S | A | -0.4485 | |
| 359 | E | A | 0.0000 | |
| 360 | A | A | -1.5482 | |
| 361 | K | A | -1.7744 | |
| 362 | R | A | -2.6333 | |
| 363 | R | A | -2.4809 | |
| 364 | Q | A | -2.4346 | |
| 365 | Q | A | -2.6596 | |
| 366 | G | A | -2.1970 | |
| 367 | K | A | -2.4071 | |
| 368 | S | A | -1.0208 | |
| 369 | L | A | 0.3550 | |
| 370 | S | A | -0.2280 | |
| 371 | S | A | -0.6583 | |
| 372 | P | A | -0.9109 | |
| 373 | T | A | -1.2527 | |
| 374 | D | A | -2.3947 | |
| 375 | N | A | -1.6259 | |
| 376 | L | A | -0.0520 | |
| 377 | E | A | -0.8787 | |
| 378 | L | A | 0.5491 | |
| 379 | S | A | -0.3055 | |
| 380 | A | A | -1.3155 | |
| 381 | R | A | -2.6497 | |
| 382 | N | A | -3.1899 | |
| 383 | Q | A | -2.8648 | |
| 384 | S | A | -1.7392 | |
| 385 | D | A | -1.9334 | |
| 386 | L | A | -0.7133 | |
| 387 | D | A | -2.5303 | |
| 388 | D | A | -3.1483 | |
| 389 | Q | A | -3.2319 | |
| 390 | H | A | -2.6662 | |
| 391 | D | A | -2.3646 | |
| 392 | Y | A | -0.6827 | |
| 393 | D | A | -1.3438 | |
| 394 | S | A | -0.0638 | |
| 395 | V | A | 1.3612 | |
| 396 | A | A | 0.3450 | |
| 397 | S | A | -1.0767 | |
| 398 | D | A | -3.1699 | |
| 399 | E | A | -3.6070 | |
| 400 | D | A | -3.5084 | |
| 401 | T | A | -2.4422 | |
| 402 | D | A | -3.2560 | |
| 403 | Q | A | -3.1163 | |
| 404 | E | A | -2.7014 | |
| 405 | P | A | -1.0645 | |
| 406 | L | A | 0.8328 | |
| 407 | P | A | 0.1067 | |
| 408 | S | A | -0.1042 | |
| 409 | A | A | -0.3631 | |
| 410 | G | A | -0.4692 | |
| 411 | A | A | -0.6253 | |
| 412 | T | A | -1.4445 | |
| 413 | R | A | -2.9572 | |
| 414 | N | A | -3.2840 | |
| 415 | N | A | -3.4502 | |
| 416 | R | A | -3.4135 | |
| 417 | A | A | -2.0995 | |
| 418 | R | A | -2.5513 | |
| 419 | S | A | -1.1920 | |
| 420 | M | A | -0.3672 | |
| 421 | D | A | -1.7140 | |
| 422 | S | A | -1.3643 | |
| 423 | S | A | -1.2806 | |
| 424 | D | A | -1.5926 | |
| 425 | L | A | 0.0076 | |
| 426 | S | A | -1.2085 | |
| 427 | D | A | -2.0274 | |
| 428 | G | A | -0.8858 | |
| 429 | A | A | 0.2668 | |
| 430 | V | A | 1.4652 | |
| 431 | T | A | 0.9263 | |
| 432 | L | A | 1.6363 | |
| 433 | Q | A | -0.4071 | |
| 434 | E | A | -0.6344 | |
| 435 | Y | A | 1.0622 | |
| 436 | L | A | 0.2631 | |
| 437 | E | A | -1.4990 | |
| 438 | L | A | 0.2956 | |
| 439 | K | A | -1.0642 | |
| 440 | K | A | -1.8882 | |
| 441 | A | A | -0.4855 | |
| 442 | L | A | -0.0883 | |
| 443 | A | A | -0.9985 | |
| 444 | T | A | -0.9319 | |
| 445 | S | A | -1.3910 | |
| 446 | E | A | -2.0037 | |
| 447 | A | A | -1.3789 | |
| 448 | K | A | -1.9005 | |
| 449 | V | A | -0.3812 | |
| 450 | Q | A | -1.5366 | |
| 451 | Q | A | -1.5488 | |
| 452 | L | A | -0.0926 | |
| 453 | M | A | 0.0666 | |
| 454 | K | A | -1.3786 | |
| 455 | V | A | -0.1129 | |
| 456 | N | A | -1.1027 | |
| 457 | S | A | -1.0260 | |
| 458 | S | A | -0.9577 | |
| 459 | L | A | -0.3442 | |
| 460 | S | A | -1.3868 | |
| 461 | D | A | -2.8213 | |
| 462 | E | A | -2.5160 | |
| 463 | L | A | -1.3544 | |
| 464 | R | A | -3.3270 | |
| 465 | K | A | -3.1673 | |
| 466 | L | A | -1.8880 | |
| 467 | Q | A | -2.6803 | |
| 468 | R | A | -3.5917 | |
| 469 | E | A | -2.3757 | |
| 470 | I | A | -0.6702 | |
| 471 | H | A | -2.1823 | |
| 472 | K | A | -2.3256 | |
| 473 | L | A | -0.8992 | |
| 474 | Q | A | -1.4183 | |
| 475 | A | A | -1.3663 | |
| 476 | E | A | -1.8307 | |
| 477 | N | A | -1.5683 | |
| 478 | L | A | -0.5829 | |
| 479 | Q | A | -1.5102 | |
| 480 | L | A | -0.6679 | |
| 481 | R | A | -2.0713 | |
| 482 | Q | A | -2.0118 | |
| 483 | P | A | -1.4724 | |
| 484 | P | A | -0.7582 | |
| 485 | G | A | -0.5712 | |
| 486 | P | A | 0.4252 | |
| 487 | V | A | 1.7875 | |
| 488 | P | A | 1.2368 | |
| 489 | V | A | 1.8876 | |
| 490 | P | A | 0.9447 | |
| 491 | S | A | 0.7310 | |
| 492 | L | A | 1.2241 | |
| 493 | P | A | -0.1098 | |
| 494 | S | A | -1.3398 | |
| 495 | E | A | -2.8673 | |
| 496 | R | A | -3.1469 | |
| 497 | A | A | -2.4707 | |
| 498 | E | A | -2.6956 | |
| 499 | H | A | -1.5192 | |
| 500 | T | A | -0.0571 | |
| 501 | L | A | 1.6935 | |
| 502 | M | A | 1.4644 | |
| 503 | G | A | 0.2717 | |
| 504 | P | A | -0.5655 | |
| 505 | G | A | -0.9906 | |
| 506 | G | A | -0.9101 | |
| 507 | S | A | -0.7766 | |
| 508 | T | A | -1.1342 | |
| 509 | H | A | -2.6164 | |
| 510 | R | A | -3.8454 | |
| 511 | R | A | -4.4784 | |
| 512 | D | A | -4.3900 | |
| 513 | R | A | -3.7359 | |
| 514 | Q | A | -2.3057 | |
| 515 | A | A | -0.2279 | |
| 516 | F | A | 1.6752 | |
| 517 | S | A | 1.1623 | |
| 518 | M | A | 1.6720 | |
| 519 | Y | A | 0.8224 | |
| 520 | E | A | -1.1890 | |
| 521 | P | A | -1.0728 | |
| 522 | G | A | -1.0377 | |
| 523 | S | A | -0.2109 | |
| 524 | A | A | 0.2555 | |
| 525 | L | A | 0.5830 | |
| 526 | K | A | -0.6694 | |
| 527 | P | A | -0.0568 | |
| 528 | F | A | 1.1071 | |
| 529 | G | A | 0.2112 | |
| 530 | G | A | -0.3018 | |
| 531 | A | A | -0.5037 | |
| 532 | P | A | -0.8952 | |
| 533 | G | A | -1.7930 | |
| 534 | D | A | -2.6212 | |
| 535 | E | A | -1.9890 | |
| 536 | L | A | 0.0778 | |
| 537 | A | A | -0.0307 | |
| 538 | T | A | -0.6236 | |
| 539 | R | A | -1.2006 | |
| 540 | L | A | -0.0143 | |
| 541 | Q | A | -0.6087 | |
| 542 | P | A | 0.2101 | |
| 543 | F | A | 1.0564 | |
| 544 | H | A | -0.2370 | |
| 545 | S | A | -0.5433 | |
| 546 | T | A | -1.1526 | |
| 547 | E | A | -1.4665 | |
| 548 | L | A | -0.9212 | |
| 549 | E | A | -2.7514 | |
| 550 | D | A | -3.0142 | |
| 551 | D | A | -2.2878 | |
| 552 | A | A | -0.2734 | |
| 553 | I | A | 2.2093 | |
| 554 | Y | A | 2.2571 | |
| 555 | S | A | 1.7329 | |
| 556 | V | A | 2.2189 | |
| 557 | H | A | 0.7860 | |
| 558 | V | A | 1.8108 | |
| 559 | P | A | 1.0076 | |
| 560 | A | A | 0.6989 | |
| 561 | G | A | 0.7760 | |
| 562 | L | A | 1.9854 | |
| 563 | Y | A | 1.4150 | |
| 564 | R | A | -0.4876 | |
| 565 | I | A | 0.3355 | |
| 566 | R | A | -1.9611 | |
| 567 | K | A | -2.1221 | |
| 568 | G | A | -0.6471 | |
| 569 | V | A | 0.8074 | |
| 570 | S | A | 0.3443 | |
| 571 | A | A | 0.1626 | |
| 572 | S | A | 0.0534 | |
| 573 | S | A | 0.5413 | |
| 574 | V | A | 1.9965 | |
| 575 | T | A | 1.6750 | |
| 576 | F | A | 2.1724 | |
| 577 | T | A | 0.6805 | |
| 578 | P | A | -0.0132 | |
| 579 | S | A | -0.3158 | |
| 580 | S | A | -0.1671 | |
| 581 | P | A | 0.6401 | |
| 582 | L | A | 2.0776 | |
| 583 | L | A | 2.0767 | |
| 584 | S | A | 0.8199 | |
| 585 | S | A | -0.3125 | |
| 586 | S | A | -1.4587 | |
| 587 | Q | A | -2.3316 | |
| 588 | E | A | -2.7189 | |
| 589 | G | A | -2.0805 | |
| 590 | S | A | -1.9837 | |
| 591 | R | A | -2.5166 | |
| 592 | H | A | -1.9503 | |
| 593 | A | A | -1.4122 | |
| 594 | S | A | -0.8869 | |
| 595 | K | A | -1.0790 | |
| 596 | L | A | 0.1217 | |
| 597 | S | A | -1.0307 | |
| 598 | R | A | -2.1986 | |
| 599 | H | A | -2.2689 | |
| 600 | G | A | -1.6192 | |
| 601 | S | A | -1.2852 | |
| 602 | G | A | -1.1925 | |
| 603 | A | A | -1.2608 | |
| 604 | E | A | -2.4390 | |
| 605 | S | A | -1.8816 | |
| 606 | D | A | -2.2700 | |
| 607 | Y | A | -0.7955 | |
| 608 | E | A | -2.2926 | |
| 609 | N | A | -2.4034 | |
| 610 | T | A | -1.5937 | |
| 611 | Q | A | -1.9536 | |
| 612 | S | A | -1.6505 | |
| 613 | G | A | -1.6576 | |
| 614 | E | A | -1.7550 | |
| 615 | P | A | -0.2897 | |
| 616 | L | A | 1.4686 | |
| 617 | L | A | 2.0949 | |
| 618 | G | A | 1.1210 | |
| 619 | L | A | 0.5641 | |
| 620 | E | A | -1.6523 | |
| 621 | G | A | -1.9809 | |
| 622 | K | A | -2.7515 | |
| 623 | R | A | -1.4406 | |
| 624 | F | A | 0.9842 | |
| 625 | L | A | 1.4862 | |
| 626 | E | A | -0.0187 | |
| 627 | L | A | 0.4302 | |
| 628 | S | A | -1.0838 | |
| 629 | K | A | -2.8560 | |
| 630 | E | A | -3.8814 | |
| 631 | D | A | -3.6980 | |
| 632 | E | A | -2.6207 | |
| 633 | L | A | -0.1405 | |
| 634 | H | A | -0.8625 | |
| 635 | A | A | -1.0253 | |
| 636 | E | A | -1.6916 | |
| 637 | L | A | -0.3619 | |
| 638 | E | A | -1.2197 | |
| 639 | S | A | -0.6654 | |
| 640 | L | A | 0.0922 | |
| 641 | D | A | -1.8161 | |
| 642 | G | A | -2.1077 | |
| 643 | D | A | -2.9424 | |
| 644 | P | A | -2.3771 | |
| 645 | D | A | -2.4913 | |
| 646 | P | A | -1.9596 | |
| 647 | G | A | -0.9965 | |
| 648 | L | A | -0.4356 | |
| 649 | P | A | -0.4826 | |
| 650 | S | A | -1.1162 | |
| 651 | T | A | -1.4166 | |
| 652 | E | A | -1.7521 | |
| 653 | D | A | -1.3619 | |
| 654 | V | A | 0.0000 | |
| 655 | I | A | -0.3622 | |
| 656 | L | A | 0.1484 | |
| 657 | K | A | -1.2156 | |
| 658 | T | A | 0.0000 | |
| 659 | E | A | -1.8655 | |
| 660 | Q | A | -2.0497 | |
| 661 | V | A | 0.0000 | |
| 662 | T | A | -1.8922 | |
| 663 | K | A | -3.1631 | |
| 664 | N | A | 0.0000 | |
| 665 | I | A | 0.0000 | |
| 666 | Q | A | -2.7588 | |
| 667 | E | A | -3.1182 | |
| 668 | L | A | 0.0000 | |
| 669 | L | A | -1.9107 | |
| 670 | R | A | -3.3241 | |
| 671 | A | A | -2.6130 | |
| 672 | A | A | 0.0000 | |
| 673 | Q | A | -2.4538 | |
| 674 | E | A | -2.3995 | |
| 675 | F | A | -0.4796 | |
| 676 | K | A | -2.1392 | |
| 677 | H | A | -1.3829 | |
| 678 | D | A | -1.9066 | |
| 679 | S | A | -1.4318 | |
| 680 | F | A | 0.0000 | |
| 681 | V | A | -1.2572 | |
| 682 | P | A | -1.4495 | |
| 683 | C | A | 0.0000 | |
| 684 | S | A | 0.0000 | |
| 685 | E | A | -1.8815 | |
| 686 | K | A | -1.9595 | |
| 687 | I | A | 0.0000 | |
| 688 | H | A | -0.6377 | |
| 689 | L | A | 0.0837 | |
| 690 | A | A | 0.0000 | |
| 691 | V | A | 0.0000 | |
| 692 | T | A | -0.6946 | |
| 693 | E | A | -1.6181 | |
| 694 | M | A | 0.0000 | |
| 695 | A | A | -0.9558 | |
| 696 | S | A | -0.9878 | |
| 697 | L | A | -0.5606 | |
| 698 | F | A | 0.0000 | |
| 699 | P | A | -1.6917 | |
| 700 | K | A | -2.6932 | |
| 701 | R | A | -2.7580 | |
| 702 | P | A | 0.0000 | |
| 703 | A | A | -1.2068 | |
| 704 | L | A | -0.8864 | |
| 705 | E | A | -1.9669 | |
| 706 | P | A | -1.3980 | |
| 707 | V | A | 0.0000 | |
| 708 | R | A | -2.2964 | |
| 709 | S | A | -1.5421 | |
| 710 | S | A | 0.0000 | |
| 711 | L | A | -1.2837 | |
| 712 | R | A | -1.9651 | |
| 713 | L | A | -0.9073 | |
| 714 | L | A | 0.0000 | |
| 715 | N | A | -0.7085 | |
| 716 | A | A | -0.3303 | |
| 717 | S | A | 0.0000 | |
| 718 | A | A | 0.0000 | |
| 719 | Y | A | 0.4352 | |
| 720 | R | A | -0.6238 | |
| 721 | L | A | 0.0000 | |
| 722 | Q | A | -1.2906 | |
| 723 | S | A | -1.1721 | |
| 724 | E | A | -1.7412 | |
| 725 | C | A | 0.0000 | |
| 726 | R | A | -2.4768 | |
| 727 | K | A | -1.9848 | |
| 728 | T | A | -0.9220 | |
| 729 | V | A | 0.1203 | |
| 730 | P | A | -0.8017 | |
| 731 | P | A | -1.2768 | |
| 732 | E | A | -1.9948 | |
| 733 | P | A | -1.2172 | |
| 734 | G | A | -1.1769 | |
| 735 | A | A | -0.9182 | |
| 736 | P | A | -0.7965 | |
| 737 | V | A | -0.4865 | |
| 738 | D | A | -1.2959 | |
| 739 | F | A | -0.0839 | |
| 740 | Q | A | -0.6554 | |
| 741 | L | A | 0.2199 | |
| 742 | L | A | 0.0000 | |
| 743 | T | A | -0.5556 | |
| 744 | Q | A | -1.1180 | |
| 745 | Q | A | -0.9566 | |
| 746 | V | A | 0.0000 | |
| 747 | I | A | -0.1245 | |
| 748 | Q | A | -0.5556 | |
| 749 | C | A | 0.0000 | |
| 750 | A | A | 0.0000 | |
| 751 | Y | A | 0.5782 | |
| 752 | D | A | -0.3204 | |
| 753 | I | A | 0.0000 | |
| 754 | A | A | -1.0483 | |
| 755 | K | A | -1.9305 | |
| 756 | A | A | 0.0000 | |
| 757 | A | A | 0.0000 | |
| 758 | K | A | -2.1603 | |
| 759 | Q | A | -1.5590 | |
| 760 | L | A | 0.0000 | |
| 761 | V | A | -0.8309 | |
| 762 | T | A | -0.9738 | |
| 763 | I | A | 0.0000 | |
| 764 | T | A | 0.0000 | |
| 765 | T | A | -2.3308 | |
| 766 | R | A | -3.5632 | |
| 767 | E | A | -3.6184 | |
| 768 | K | A | -3.8995 | |
| 769 | K | A | -4.2951 | |
| 770 | Q | A | -3.2522 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.7828 | 4.927 | View | CSV | PDB |
| 4.5 | -0.8652 | 4.927 | View | CSV | PDB |
| 5.0 | -0.9664 | 4.927 | View | CSV | PDB |
| 5.5 | -1.0668 | 4.927 | View | CSV | PDB |
| 6.0 | -1.147 | 4.927 | View | CSV | PDB |
| 6.5 | -1.1954 | 4.927 | View | CSV | PDB |
| 7.0 | -1.2123 | 4.927 | View | CSV | PDB |
| 7.5 | -1.2064 | 4.927 | View | CSV | PDB |
| 8.0 | -1.1864 | 4.927 | View | CSV | PDB |
| 8.5 | -1.155 | 4.927 | View | CSV | PDB |
| 9.0 | -1.1113 | 5.0102 | View | CSV | PDB |
ALA alanine
ARG arginine
ASN asparagine
ASP aspartic acid
CYS cysteine
GLN glutamine
GLU glutamic acid
GLY glycine
HIS histidine
ILE isoleucine
LEU leucine
LYS lysine
MET methionine
PHE phenylalanine
PRO proline
SER serine
THR threonine
TRP tryptophan
TYR tyrosine
VAL valine