| Chain sequence(s) |
A: MGHHHHHHGSDSEVNQEAKPEVKPEVKPETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQAPEDLDMEDNDIIEAHREQIGGKILFIGSRLYDDIDYYVREKGIESIITESNEDAINLDLPDQVFIVPRGMDSPKQIAISQNVDAVVPLIGIDPPLIEVAKMKEELEAETDIPVIAANVRAVRLTSDKIKTKEFYNEIEVPTPQYQILAKDDFESKLKMEFPVVLKQGQGQGGKDIKVAESLDDVKEYFEEFDHALCEKFIEGSEISIEVLGYNGEYVPLSPIYKGETTLEGIHPLNKIKTAPCLVEGLDNNLVQRTAYKVAKNLGSDGIFEMDFMFSKDEQQLYAIEVNTRPNGTRYLTTATCGVNSLCELVNMAAGKFSIKDIQDKLEYYYATEIPIGHYKGPDLNEPLKSFKNNDWVVHGPEGYQRITIRADSKEQLDRYVEDLI
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:23:30)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/38ae4acd68badf4/tmp/folded.pdb (00:23:30)
[INFO] Main: Simulation completed successfully. (00:34:26)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 1 | M | A | 0.4613 | |
| 2 | G | A | -0.5979 | |
| 3 | H | A | -1.6963 | |
| 4 | H | A | -2.2151 | |
| 5 | H | A | -2.4311 | |
| 6 | H | A | -2.4277 | |
| 7 | H | A | -2.2933 | |
| 8 | H | A | -1.9693 | |
| 9 | G | A | -1.6291 | |
| 10 | S | A | -1.5965 | |
| 11 | D | A | -2.3409 | |
| 12 | S | A | -1.7437 | |
| 13 | E | A | -1.9384 | |
| 14 | V | A | -0.4985 | |
| 15 | N | A | -1.9714 | |
| 16 | Q | A | -2.6799 | |
| 17 | E | A | -2.9815 | |
| 18 | A | A | -2.4470 | |
| 19 | K | A | -2.6443 | |
| 20 | P | A | -1.9132 | |
| 21 | E | A | -2.0181 | |
| 22 | V | A | -0.5579 | |
| 23 | K | A | -1.7318 | |
| 24 | P | A | -1.4454 | |
| 25 | E | A | -1.7776 | |
| 26 | V | A | -0.6148 | |
| 27 | K | A | -2.0033 | |
| 28 | P | A | -1.8103 | |
| 29 | E | A | -2.5209 | |
| 30 | T | A | -1.8483 | |
| 31 | H | A | -2.3605 | |
| 32 | I | A | 0.0000 | |
| 33 | N | A | -1.9198 | |
| 34 | L | A | 0.0000 | |
| 35 | K | A | -0.7037 | |
| 36 | V | A | 0.0000 | |
| 37 | S | A | -1.2064 | |
| 38 | D | A | -1.9369 | |
| 39 | G | A | -1.3556 | |
| 40 | S | A | -0.9472 | |
| 41 | S | A | -1.2402 | |
| 42 | E | A | -1.6120 | |
| 43 | I | A | 0.0880 | |
| 44 | F | A | 1.0276 | |
| 45 | F | A | -0.0668 | |
| 46 | K | A | -1.9304 | |
| 47 | I | A | 0.0000 | |
| 48 | K | A | -2.2320 | |
| 49 | K | A | -2.8759 | |
| 50 | T | A | -1.6581 | |
| 51 | T | A | -1.5373 | |
| 52 | P | A | -2.4158 | |
| 53 | L | A | 0.0000 | |
| 54 | R | A | -2.7273 | |
| 55 | R | A | -2.6489 | |
| 56 | L | A | 0.0000 | |
| 57 | M | A | 0.0000 | |
| 58 | E | A | -2.4643 | |
| 59 | A | A | -2.0562 | |
| 60 | F | A | 0.0000 | |
| 61 | A | A | 0.0000 | |
| 62 | K | A | -3.4576 | |
| 63 | R | A | -3.2092 | |
| 64 | Q | A | -2.4032 | |
| 65 | G | A | -2.4290 | |
| 66 | K | A | -3.1214 | |
| 67 | E | A | -3.3648 | |
| 68 | M | A | -2.8260 | |
| 69 | D | A | -2.7616 | |
| 70 | S | A | -2.4542 | |
| 71 | L | A | 0.0000 | |
| 72 | R | A | -3.3481 | |
| 73 | F | A | 0.0000 | |
| 74 | L | A | -1.2660 | |
| 75 | Y | A | -0.6954 | |
| 76 | D | A | -1.6114 | |
| 77 | G | A | -0.8685 | |
| 78 | I | A | 0.2207 | |
| 79 | R | A | -1.8208 | |
| 80 | I | A | 0.0000 | |
| 81 | Q | A | -2.4087 | |
| 82 | A | A | -2.5239 | |
| 83 | D | A | -3.0503 | |
| 84 | Q | A | -2.5386 | |
| 85 | A | A | 0.0000 | |
| 86 | P | A | 0.0000 | |
| 87 | E | A | -3.8100 | |
| 88 | D | A | -3.4477 | |
| 89 | L | A | -2.3971 | |
| 90 | D | A | -3.3372 | |
| 91 | M | A | 0.0000 | |
| 92 | E | A | -3.5460 | |
| 93 | D | A | -3.1376 | |
| 94 | N | A | -2.4065 | |
| 95 | D | A | -1.8972 | |
| 96 | I | A | -0.7990 | |
| 97 | I | A | 0.0000 | |
| 98 | E | A | -2.0388 | |
| 99 | A | A | 0.0000 | |
| 100 | H | A | -2.5818 | |
| 101 | R | A | -3.0895 | |
| 102 | E | A | -2.5252 | |
| 103 | Q | A | -1.5275 | |
| 104 | I | A | 0.4742 | |
| 105 | G | A | -0.7540 | |
| 106 | G | A | -0.8343 | |
| 107 | K | A | -1.6115 | |
| 108 | I | A | 0.0000 | |
| 109 | L | A | 0.0000 | |
| 110 | F | A | 0.0000 | |
| 111 | I | A | 0.0000 | |
| 112 | G | A | 0.0000 | |
| 113 | S | A | 0.0000 | |
| 114 | R | A | -0.8197 | |
| 115 | L | A | -0.5759 | |
| 116 | Y | A | 0.0000 | |
| 117 | D | A | -1.0267 | |
| 118 | D | A | 0.0000 | |
| 119 | I | A | 0.0000 | |
| 120 | D | A | -1.2461 | |
| 121 | Y | A | -1.3832 | |
| 122 | Y | A | -1.4508 | |
| 123 | V | A | 0.0000 | |
| 124 | R | A | -3.3619 | |
| 125 | E | A | -3.1306 | |
| 126 | K | A | -2.1023 | |
| 127 | G | A | -2.0061 | |
| 128 | I | A | 0.0000 | |
| 129 | E | A | -2.0824 | |
| 130 | S | A | 0.0000 | |
| 131 | I | A | 0.0000 | |
| 132 | I | A | 0.0000 | |
| 133 | T | A | 0.0000 | |
| 134 | E | A | 0.0000 | |
| 135 | S | A | -1.1187 | |
| 136 | N | A | -1.5691 | |
| 137 | E | A | -2.1460 | |
| 138 | D | A | -2.1536 | |
| 139 | A | A | -0.8607 | |
| 140 | I | A | 0.5660 | |
| 141 | N | A | -0.3495 | |
| 142 | L | A | -0.7612 | |
| 143 | D | A | -1.4857 | |
| 144 | L | A | -1.1110 | |
| 145 | P | A | -1.7253 | |
| 146 | D | A | -2.4961 | |
| 147 | Q | A | -1.1792 | |
| 148 | V | A | 0.4027 | |
| 149 | F | A | 1.1781 | |
| 150 | I | A | 0.7231 | |
| 151 | V | A | 0.0000 | |
| 152 | P | A | -1.1804 | |
| 153 | R | A | -2.2168 | |
| 154 | G | A | -1.8862 | |
| 155 | M | A | -1.9925 | |
| 156 | D | A | -2.6771 | |
| 157 | S | A | -1.5033 | |
| 158 | P | A | 0.0000 | |
| 159 | K | A | -1.7664 | |
| 160 | Q | A | -1.8648 | |
| 161 | I | A | -0.8868 | |
| 162 | A | A | 0.0000 | |
| 163 | I | A | -0.8352 | |
| 164 | S | A | -0.8300 | |
| 165 | Q | A | -1.0960 | |
| 166 | N | A | -1.6047 | |
| 167 | V | A | 0.0000 | |
| 168 | D | A | -1.6557 | |
| 169 | A | A | 0.0000 | |
| 170 | V | A | 0.0000 | |
| 171 | V | A | 0.0000 | |
| 172 | P | A | 0.0000 | |
| 173 | L | A | 0.0000 | |
| 174 | I | A | 0.0000 | |
| 175 | G | A | -0.0759 | |
| 176 | I | A | 0.5632 | |
| 177 | D | A | -0.3179 | |
| 178 | P | A | -0.3491 | |
| 179 | P | A | -0.4409 | |
| 180 | L | A | -0.4470 | |
| 181 | I | A | -0.9971 | |
| 182 | E | A | -1.4443 | |
| 183 | V | A | 0.0000 | |
| 184 | A | A | 0.0000 | |
| 185 | K | A | -2.4677 | |
| 186 | M | A | 0.0000 | |
| 187 | K | A | 0.0000 | |
| 188 | E | A | -3.0735 | |
| 189 | E | A | -3.5857 | |
| 190 | L | A | 0.0000 | |
| 191 | E | A | -2.6809 | |
| 192 | A | A | -2.4614 | |
| 193 | E | A | -2.9791 | |
| 194 | T | A | -2.1589 | |
| 195 | D | A | -2.7975 | |
| 196 | I | A | -1.6341 | |
| 197 | P | A | -0.9512 | |
| 198 | V | A | 0.0000 | |
| 199 | I | A | 0.0000 | |
| 200 | A | A | -0.1113 | |
| 201 | A | A | 0.0000 | |
| 202 | N | A | -1.4877 | |
| 203 | V | A | -1.7473 | |
| 204 | R | A | -2.2723 | |
| 205 | A | A | 0.0000 | |
| 206 | V | A | 0.0000 | |
| 207 | R | A | -2.5542 | |
| 208 | L | A | 0.0000 | |
| 209 | T | A | -1.6039 | |
| 210 | S | A | -1.7584 | |
| 211 | D | A | -1.9670 | |
| 212 | K | A | -1.4183 | |
| 213 | I | A | -0.8163 | |
| 214 | K | A | -2.1427 | |
| 215 | T | A | 0.0000 | |
| 216 | K | A | 0.0000 | |
| 217 | E | A | -2.8437 | |
| 218 | F | A | 0.0000 | |
| 219 | Y | A | 0.0000 | |
| 220 | N | A | -3.4363 | |
| 221 | E | A | -3.4224 | |
| 222 | I | A | 0.0000 | |
| 223 | E | A | -3.1167 | |
| 224 | V | A | 0.0000 | |
| 225 | P | A | -0.9272 | |
| 226 | T | A | -0.8824 | |
| 227 | P | A | 0.0000 | |
| 228 | Q | A | -0.8009 | |
| 229 | Y | A | -0.1874 | |
| 230 | Q | A | -0.1435 | |
| 231 | I | A | 0.6531 | |
| 232 | L | A | 0.0000 | |
| 233 | A | A | -2.3095 | |
| 234 | K | A | -4.0022 | |
| 235 | D | A | -3.6020 | |
| 236 | D | A | -3.0730 | |
| 237 | F | A | 0.0000 | |
| 238 | E | A | -3.2265 | |
| 239 | S | A | -2.3230 | |
| 240 | K | A | -2.4012 | |
| 241 | L | A | -1.9431 | |
| 242 | K | A | -2.4982 | |
| 243 | M | A | 0.0000 | |
| 244 | E | A | -2.1579 | |
| 245 | F | A | -0.9183 | |
| 246 | P | A | -0.8123 | |
| 247 | V | A | 0.0000 | |
| 248 | V | A | 0.3314 | |
| 249 | L | A | 0.0000 | |
| 250 | K | A | -0.8451 | |
| 251 | Q | A | -1.6615 | |
| 252 | G | A | 0.0000 | |
| 253 | Q | A | -2.2503 | |
| 254 | G | A | -2.3677 | |
| 255 | Q | A | -1.9199 | |
| 256 | G | A | -1.5780 | |
| 257 | G | A | -2.0810 | |
| 258 | K | A | -3.0764 | |
| 259 | D | A | -2.8355 | |
| 260 | I | A | -0.6942 | |
| 261 | K | A | -0.6039 | |
| 262 | V | A | 0.4364 | |
| 263 | A | A | 0.0000 | |
| 264 | E | A | -1.9419 | |
| 265 | S | A | -1.6067 | |
| 266 | L | A | -1.6998 | |
| 267 | D | A | -2.9916 | |
| 268 | D | A | -2.5804 | |
| 269 | V | A | 0.0000 | |
| 270 | K | A | -3.8148 | |
| 271 | E | A | -3.9005 | |
| 272 | Y | A | 0.0000 | |
| 273 | F | A | 0.0000 | |
| 274 | E | A | -3.9902 | |
| 275 | E | A | -3.7738 | |
| 276 | F | A | -2.9313 | |
| 277 | D | A | -3.3272 | |
| 278 | H | A | -2.0486 | |
| 279 | A | A | 0.0000 | |
| 280 | L | A | 0.0000 | |
| 281 | C | A | 0.0000 | |
| 282 | E | A | 0.0000 | |
| 283 | K | A | -0.7770 | |
| 284 | F | A | 0.0000 | |
| 285 | I | A | 0.0000 | |
| 286 | E | A | -2.2358 | |
| 287 | G | A | 0.0000 | |
| 288 | S | A | 0.0000 | |
| 289 | E | A | -0.7281 | |
| 290 | I | A | 0.0000 | |
| 291 | S | A | 0.0000 | |
| 292 | I | A | 0.0000 | |
| 293 | E | A | 0.0000 | |
| 294 | V | A | 0.0000 | |
| 295 | L | A | 0.0000 | |
| 296 | G | A | 0.0000 | |
| 297 | Y | A | -0.8579 | |
| 298 | N | A | -1.6616 | |
| 299 | G | A | -1.6345 | |
| 300 | E | A | -1.0709 | |
| 301 | Y | A | 0.0000 | |
| 302 | V | A | 0.0000 | |
| 303 | P | A | -0.3121 | |
| 304 | L | A | 0.0000 | |
| 305 | S | A | -0.1569 | |
| 306 | P | A | 0.0000 | |
| 307 | I | A | 0.0000 | |
| 308 | Y | A | 0.3676 | |
| 309 | K | A | -0.2405 | |
| 310 | G | A | 0.0000 | |
| 311 | E | A | -1.0465 | |
| 312 | T | A | -1.1000 | |
| 313 | T | A | -0.8929 | |
| 314 | L | A | -0.6442 | |
| 315 | E | A | -1.4012 | |
| 316 | G | A | -0.7246 | |
| 317 | I | A | 0.7477 | |
| 318 | H | A | -0.6937 | |
| 319 | P | A | -0.4500 | |
| 320 | L | A | 0.2137 | |
| 321 | N | A | -0.4275 | |
| 322 | K | A | 0.0000 | |
| 323 | I | A | 1.3104 | |
| 324 | K | A | 0.2044 | |
| 325 | T | A | 0.5088 | |
| 326 | A | A | 0.0000 | |
| 327 | P | A | 0.6624 | |
| 328 | C | A | 0.0000 | |
| 329 | L | A | 0.9012 | |
| 330 | V | A | -0.4401 | |
| 331 | E | A | -2.0214 | |
| 332 | G | A | -1.9202 | |
| 333 | L | A | -1.6051 | |
| 334 | D | A | -2.0880 | |
| 335 | N | A | -1.4729 | |
| 336 | N | A | -1.7570 | |
| 337 | L | A | -0.9373 | |
| 338 | V | A | 0.0000 | |
| 339 | Q | A | -1.4367 | |
| 340 | R | A | -1.9397 | |
| 341 | T | A | -1.2772 | |
| 342 | A | A | 0.0000 | |
| 343 | Y | A | -0.7782 | |
| 344 | K | A | -1.7282 | |
| 345 | V | A | 0.0000 | |
| 346 | A | A | 0.0000 | |
| 347 | K | A | -1.8225 | |
| 348 | N | A | -1.6195 | |
| 349 | L | A | 0.0000 | |
| 350 | G | A | -1.6035 | |
| 351 | S | A | 0.0000 | |
| 352 | D | A | -0.8879 | |
| 353 | G | A | 0.0000 | |
| 354 | I | A | 0.0000 | |
| 355 | F | A | 0.0000 | |
| 356 | E | A | 0.0000 | |
| 357 | M | A | 0.0000 | |
| 358 | D | A | -0.4538 | |
| 359 | F | A | 0.0000 | |
| 360 | M | A | 0.0000 | |
| 361 | F | A | 0.0000 | |
| 362 | S | A | 0.0000 | |
| 363 | K | A | -3.2017 | |
| 364 | D | A | -3.6409 | |
| 365 | E | A | -3.7569 | |
| 366 | Q | A | -3.2942 | |
| 367 | Q | A | -2.0490 | |
| 368 | L | A | 0.0000 | |
| 369 | Y | A | -0.2716 | |
| 370 | A | A | 0.0000 | |
| 371 | I | A | -0.1470 | |
| 372 | E | A | -0.8483 | |
| 373 | V | A | 0.0000 | |
| 374 | N | A | -0.4493 | |
| 375 | T | A | 0.0000 | |
| 376 | R | A | -0.1708 | |
| 377 | P | A | 0.0000 | |
| 378 | N | A | 0.0000 | |
| 379 | G | A | -0.6133 | |
| 380 | T | A | 0.0000 | |
| 381 | R | A | -0.3623 | |
| 382 | Y | A | 0.0000 | |
| 383 | L | A | 0.0000 | |
| 384 | T | A | 0.0000 | |
| 385 | T | A | 0.0000 | |
| 386 | A | A | 0.0000 | |
| 387 | T | A | 0.0000 | |
| 388 | C | A | 0.0000 | |
| 389 | G | A | -0.6956 | |
| 390 | V | A | 0.0000 | |
| 391 | N | A | -0.3422 | |
| 392 | S | A | 0.0000 | |
| 393 | L | A | 0.0000 | |
| 394 | C | A | 0.0000 | |
| 395 | E | A | 0.0000 | |
| 396 | L | A | 0.0000 | |
| 397 | V | A | 0.0000 | |
| 398 | N | A | 0.0000 | |
| 399 | M | A | 0.0000 | |
| 400 | A | A | -0.4454 | |
| 401 | A | A | -0.7198 | |
| 402 | G | A | -1.1197 | |
| 403 | K | A | -1.2983 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -1.2817 | |
| 406 | I | A | -1.0100 | |
| 407 | K | A | -3.0117 | |
| 408 | D | A | -3.2483 | |
| 409 | I | A | 0.0000 | |
| 410 | Q | A | -3.1038 | |
| 411 | D | A | -3.5857 | |
| 412 | K | A | -2.7422 | |
| 413 | L | A | -1.2504 | |
| 414 | E | A | -1.3280 | |
| 415 | Y | A | 0.4631 | |
| 416 | Y | A | -0.2492 | |
| 417 | Y | A | -0.7321 | |
| 418 | A | A | 0.0000 | |
| 419 | T | A | 0.0000 | |
| 420 | E | A | 0.0000 | |
| 421 | I | A | 0.0000 | |
| 422 | P | A | 0.2947 | |
| 423 | I | A | 0.0696 | |
| 424 | G | A | -0.8417 | |
| 425 | H | A | -1.7786 | |
| 426 | Y | A | -1.2612 | |
| 427 | K | A | -1.8811 | |
| 428 | G | A | -1.4408 | |
| 429 | P | A | -1.7777 | |
| 430 | D | A | -2.4295 | |
| 431 | L | A | -1.7706 | |
| 432 | N | A | -2.7974 | |
| 433 | E | A | -2.7107 | |
| 434 | P | A | -1.6849 | |
| 435 | L | A | -0.9139 | |
| 436 | K | A | -0.8906 | |
| 437 | S | A | 0.0000 | |
| 438 | F | A | 0.0000 | |
| 439 | K | A | -2.6099 | |
| 440 | N | A | -2.4512 | |
| 441 | N | A | 0.0000 | |
| 442 | D | A | -1.4139 | |
| 443 | W | A | -0.5214 | |
| 444 | V | A | 0.0000 | |
| 445 | V | A | 0.0000 | |
| 446 | H | A | 0.0000 | |
| 447 | G | A | -0.9779 | |
| 448 | P | A | -1.2783 | |
| 449 | E | A | -2.1743 | |
| 450 | G | A | -1.2179 | |
| 451 | Y | A | -0.0843 | |
| 452 | Q | A | -0.7863 | |
| 453 | R | A | -0.3704 | |
| 454 | I | A | 0.0000 | |
| 455 | T | A | 0.0000 | |
| 456 | I | A | 0.0000 | |
| 457 | R | A | -0.8532 | |
| 458 | A | A | 0.0000 | |
| 459 | D | A | -2.3271 | |
| 460 | S | A | -2.2572 | |
| 461 | K | A | -3.2028 | |
| 462 | E | A | -3.8052 | |
| 463 | Q | A | -3.3602 | |
| 464 | L | A | 0.0000 | |
| 465 | D | A | -4.1159 | |
| 466 | R | A | -4.2726 | |
| 467 | Y | A | -2.4178 | |
| 468 | V | A | -1.7697 | |
| 469 | E | A | -2.9352 | |
| 470 | D | A | -2.6133 | |
| 471 | L | A | -0.6434 | |
| 472 | I | A | 1.0197 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.7395 | 3.2528 | View | CSV | PDB |
| 4.5 | -0.8583 | 3.1849 | View | CSV | PDB |
| 5.0 | -1.0055 | 3.0926 | View | CSV | PDB |
| 5.5 | -1.157 | 3.0002 | View | CSV | PDB |
| 6.0 | -1.2886 | 2.94 | View | CSV | PDB |
| 6.5 | -1.384 | 2.9427 | View | CSV | PDB |
| 7.0 | -1.4416 | 3.0141 | View | CSV | PDB |
| 7.5 | -1.4726 | 3.1314 | View | CSV | PDB |
| 8.0 | -1.4875 | 3.2697 | View | CSV | PDB |
| 8.5 | -1.4887 | 3.4156 | View | CSV | PDB |
| 9.0 | -1.4734 | 3.5636 | 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