| Chain sequence(s) | MSGPYDEASEEITDSFWEVGNYKRTVKRIDDGHRLCNDLMSCVQERAKIEKAYAQQLTDWAKRWRQLIEKGPQYGSLERAWGAMMTEADKVSELHQEVKNSLLNEDLEKVKNWQKDAYHKQIMGGFKETKEAEDGFRKAQKPWAKKMKELEAAKKAYHLACKEEKLAMTREMNSKTEQSVTPEQQKKLVDKVDKCRQDVQKTQEKYEKVLEDVGKTTPQYMEGMEQVFEQCQQFEEKRLVFLKEVLLDIKRHLNLAENSSYIHVYRELEQAIRGADAQEDLRWFRSTSGPGMPMNWPQFEEWNPDLPHTAAKKEKQPKKAEGAALSNATGAVESTSQAGDRGSVSSYDRGQAYATEWSDDESGNPFGGNEANGGANPFEDDAKGVRVRALYDYDGQEQDELSFKAGDELTKLGEEDEQGWCRGRLDSGQLGLYPANYVEAI 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. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:35)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/ed0c33bf943a3b/tmp/folded.pdb (00:11:35)
[INFO] Main: Simulation completed successfully. (00:13:30)
|
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 | 0.8417 | |
| 2 | S | A | 0.1909 | |
| 3 | G | A | -0.3718 | |
| 4 | P | A | -0.6288 | |
| 5 | Y | A | -0.3048 | |
| 6 | D | A | -2.1874 | |
| 7 | E | A | -2.6835 | |
| 8 | A | A | -2.0401 | |
| 9 | S | A | -2.1002 | |
| 10 | E | A | -2.4742 | |
| 11 | E | A | -2.0188 | |
| 12 | I | A | 0.0012 | |
| 13 | T | A | -0.8635 | |
| 14 | D | A | -1.6584 | |
| 15 | S | A | -0.4720 | |
| 16 | F | A | -0.4158 | |
| 17 | W | A | 0.2005 | |
| 18 | E | A | 0.1005 | |
| 19 | V | A | 0.9534 | |
| 20 | G | A | -0.3732 | |
| 21 | N | A | -1.0865 | |
| 22 | Y | A | 0.0000 | |
| 23 | K | A | -2.2179 | |
| 24 | R | A | -2.9744 | |
| 25 | T | A | 0.0000 | |
| 26 | V | A | 0.0000 | |
| 27 | K | A | -3.1910 | |
| 28 | R | A | -2.8713 | |
| 29 | I | A | 0.0000 | |
| 30 | D | A | -2.1569 | |
| 31 | D | A | -3.1177 | |
| 32 | G | A | 0.0000 | |
| 33 | H | A | -2.1985 | |
| 34 | R | A | -3.1413 | |
| 35 | L | A | -1.5606 | |
| 36 | C | A | 0.0000 | |
| 37 | N | A | -2.6910 | |
| 38 | D | A | -2.3816 | |
| 39 | L | A | -1.1259 | |
| 40 | M | A | -1.6007 | |
| 41 | S | A | -1.3903 | |
| 42 | C | A | -1.1067 | |
| 43 | V | A | 0.0000 | |
| 44 | Q | A | -1.9756 | |
| 45 | E | A | -2.6793 | |
| 46 | R | A | -1.9753 | |
| 47 | A | A | 0.0000 | |
| 48 | K | A | -2.4791 | |
| 49 | I | A | -0.4601 | |
| 50 | E | A | 0.0000 | |
| 51 | K | A | -2.9391 | |
| 52 | A | A | -1.0031 | |
| 53 | Y | A | -0.2178 | |
| 54 | A | A | 0.0000 | |
| 55 | Q | A | -2.1473 | |
| 56 | Q | A | -1.9334 | |
| 57 | L | A | -1.4068 | |
| 58 | T | A | -1.9313 | |
| 59 | D | A | -2.4848 | |
| 60 | W | A | -1.3797 | |
| 61 | A | A | 0.0000 | |
| 62 | K | A | -2.7002 | |
| 63 | R | A | -2.6388 | |
| 64 | W | A | -1.5183 | |
| 65 | R | A | -2.3358 | |
| 66 | Q | A | -2.9332 | |
| 67 | L | A | -1.7108 | |
| 68 | I | A | 0.0000 | |
| 69 | E | A | -3.0950 | |
| 70 | K | A | -3.0717 | |
| 71 | G | A | -1.8775 | |
| 72 | P | A | -1.1606 | |
| 73 | Q | A | -1.1613 | |
| 74 | Y | A | -0.2665 | |
| 75 | G | A | -0.3313 | |
| 76 | S | A | -1.1454 | |
| 77 | L | A | -0.1047 | |
| 78 | E | A | -0.9765 | |
| 79 | R | A | -1.4742 | |
| 80 | A | A | 0.0000 | |
| 81 | W | A | 0.1899 | |
| 82 | G | A | -0.7631 | |
| 83 | A | A | 0.0000 | |
| 84 | M | A | -0.1420 | |
| 85 | M | A | 0.0000 | |
| 86 | T | A | -0.6846 | |
| 87 | E | A | -1.0425 | |
| 88 | A | A | 0.0000 | |
| 89 | D | A | -1.6211 | |
| 90 | K | A | -1.5432 | |
| 91 | V | A | 0.0000 | |
| 92 | S | A | 0.0000 | |
| 93 | E | A | -3.1956 | |
| 94 | L | A | 0.0000 | |
| 95 | H | A | -1.9544 | |
| 96 | Q | A | -3.1938 | |
| 97 | E | A | -3.0889 | |
| 98 | V | A | 0.0000 | |
| 99 | K | A | -2.6552 | |
| 100 | N | A | -2.3356 | |
| 101 | S | A | -2.2254 | |
| 102 | L | A | 0.0000 | |
| 103 | L | A | -2.1737 | |
| 104 | N | A | -2.5677 | |
| 105 | E | A | -3.0803 | |
| 106 | D | A | 0.0000 | |
| 107 | L | A | -1.8810 | |
| 108 | E | A | -2.8783 | |
| 109 | K | A | -2.6400 | |
| 110 | V | A | 0.0000 | |
| 111 | K | A | -3.0814 | |
| 112 | N | A | -2.8979 | |
| 113 | W | A | -2.0235 | |
| 114 | Q | A | 0.0000 | |
| 115 | K | A | -3.5394 | |
| 116 | D | A | -3.0364 | |
| 117 | A | A | -1.9919 | |
| 118 | Y | A | 0.0000 | |
| 119 | H | A | -2.4005 | |
| 120 | K | A | -2.1835 | |
| 121 | Q | A | -0.6327 | |
| 122 | I | A | 1.6625 | |
| 123 | M | A | 1.4734 | |
| 124 | G | A | 0.1265 | |
| 125 | G | A | -0.8981 | |
| 126 | F | A | -1.7214 | |
| 127 | K | A | -2.3867 | |
| 128 | E | A | -1.9817 | |
| 129 | T | A | 0.0000 | |
| 130 | K | A | -2.7712 | |
| 131 | E | A | -3.2711 | |
| 132 | A | A | 0.0000 | |
| 133 | E | A | -2.9076 | |
| 134 | D | A | -3.5634 | |
| 135 | G | A | 0.0000 | |
| 136 | F | A | 0.0000 | |
| 137 | R | A | -3.1201 | |
| 138 | K | A | -3.2765 | |
| 139 | A | A | -2.6488 | |
| 140 | Q | A | 0.0000 | |
| 141 | K | A | -2.8217 | |
| 142 | P | A | -2.0945 | |
| 143 | W | A | -1.6367 | |
| 144 | A | A | -1.7253 | |
| 145 | K | A | -2.9589 | |
| 146 | K | A | -2.2803 | |
| 147 | M | A | -1.7018 | |
| 148 | K | A | -3.0770 | |
| 149 | E | A | -2.2959 | |
| 150 | L | A | -2.6935 | |
| 151 | E | A | -2.7381 | |
| 152 | A | A | -2.0184 | |
| 153 | A | A | 0.0000 | |
| 154 | K | A | -2.6207 | |
| 155 | K | A | -2.3850 | |
| 156 | A | A | -1.6788 | |
| 157 | Y | A | -2.2116 | |
| 158 | H | A | -1.7805 | |
| 159 | L | A | -1.1657 | |
| 160 | A | A | 0.0000 | |
| 161 | C | A | -2.0879 | |
| 162 | K | A | -2.7068 | |
| 163 | E | A | -3.1641 | |
| 164 | E | A | -3.5252 | |
| 165 | K | A | -2.8088 | |
| 166 | L | A | -1.4538 | |
| 167 | A | A | 0.0000 | |
| 168 | M | A | -1.1327 | |
| 169 | T | A | -1.0611 | |
| 170 | R | A | -1.8415 | |
| 171 | E | A | -1.6941 | |
| 172 | M | A | -0.6147 | |
| 173 | N | A | -2.2751 | |
| 174 | S | A | 0.0000 | |
| 175 | K | A | -2.8010 | |
| 176 | T | A | -2.2541 | |
| 177 | E | A | -3.0793 | |
| 178 | Q | A | -2.3877 | |
| 179 | S | A | -1.4883 | |
| 180 | V | A | -1.6560 | |
| 181 | T | A | -1.6870 | |
| 182 | P | A | -2.0230 | |
| 183 | E | A | -3.1585 | |
| 184 | Q | A | -2.7594 | |
| 185 | Q | A | -2.8155 | |
| 186 | K | A | -3.7375 | |
| 187 | K | A | -3.9456 | |
| 188 | L | A | -2.6315 | |
| 189 | V | A | -2.0904 | |
| 190 | D | A | -3.8878 | |
| 191 | K | A | -3.9155 | |
| 192 | V | A | 0.0000 | |
| 193 | D | A | -3.6808 | |
| 194 | K | A | -4.1417 | |
| 195 | C | A | -4.2613 | |
| 196 | R | A | -4.8453 | |
| 197 | Q | A | -4.3946 | |
| 198 | D | A | -3.7785 | |
| 199 | V | A | -3.6070 | |
| 200 | Q | A | -3.7281 | |
| 201 | K | A | -4.0969 | |
| 202 | T | A | -3.5185 | |
| 203 | Q | A | -3.4823 | |
| 204 | E | A | -3.9647 | |
| 205 | K | A | -4.0805 | |
| 206 | Y | A | -3.4656 | |
| 207 | E | A | -3.5149 | |
| 208 | K | A | -3.9240 | |
| 209 | V | A | 0.0000 | |
| 210 | L | A | -2.1270 | |
| 211 | E | A | -3.4802 | |
| 212 | D | A | -2.9283 | |
| 213 | V | A | 0.0000 | |
| 214 | G | A | -2.3277 | |
| 215 | K | A | -2.8346 | |
| 216 | T | A | -1.8130 | |
| 217 | T | A | -1.5111 | |
| 218 | P | A | -1.7022 | |
| 219 | Q | A | -2.3913 | |
| 220 | Y | A | 0.0000 | |
| 221 | M | A | -1.6701 | |
| 222 | E | A | -3.0059 | |
| 223 | G | A | -2.2843 | |
| 224 | M | A | 0.0000 | |
| 225 | E | A | -3.1489 | |
| 226 | Q | A | -2.9391 | |
| 227 | V | A | -2.4230 | |
| 228 | F | A | -1.7880 | |
| 229 | E | A | -2.9087 | |
| 230 | Q | A | -2.7294 | |
| 231 | C | A | 0.0000 | |
| 232 | Q | A | -2.3856 | |
| 233 | Q | A | -2.5857 | |
| 234 | F | A | -1.8027 | |
| 235 | E | A | 0.0000 | |
| 236 | E | A | -2.2032 | |
| 237 | K | A | -1.9493 | |
| 238 | R | A | 0.0000 | |
| 239 | L | A | 0.0870 | |
| 240 | V | A | 0.3386 | |
| 241 | F | A | -0.4037 | |
| 242 | L | A | -0.3563 | |
| 243 | K | A | -1.4063 | |
| 244 | E | A | -1.6563 | |
| 245 | V | A | 0.0000 | |
| 246 | L | A | -1.0276 | |
| 247 | L | A | -1.4174 | |
| 248 | D | A | -2.1301 | |
| 249 | I | A | 0.0000 | |
| 250 | K | A | -2.3583 | |
| 251 | R | A | -3.1112 | |
| 252 | H | A | -2.5454 | |
| 253 | L | A | -1.8836 | |
| 254 | N | A | -2.4246 | |
| 255 | L | A | -1.2150 | |
| 256 | A | A | -1.1004 | |
| 257 | E | A | -2.4444 | |
| 258 | N | A | -1.6025 | |
| 259 | S | A | -0.6336 | |
| 260 | S | A | -0.5558 | |
| 261 | Y | A | -0.0166 | |
| 262 | I | A | 0.2467 | |
| 263 | H | A | -1.4961 | |
| 264 | V | A | 0.0000 | |
| 265 | Y | A | -1.2021 | |
| 266 | R | A | -3.0865 | |
| 267 | E | A | -3.4384 | |
| 268 | L | A | -2.2728 | |
| 269 | E | A | -3.2847 | |
| 270 | Q | A | -3.3521 | |
| 271 | A | A | -2.0471 | |
| 272 | I | A | -1.4398 | |
| 273 | R | A | -2.6038 | |
| 274 | G | A | -1.8592 | |
| 275 | A | A | -1.5075 | |
| 276 | D | A | -2.1183 | |
| 277 | A | A | -1.3832 | |
| 278 | Q | A | -2.3860 | |
| 279 | E | A | -2.6249 | |
| 280 | D | A | 0.0000 | |
| 281 | L | A | -1.1516 | |
| 282 | R | A | -2.5954 | |
| 283 | W | A | -0.7853 | |
| 284 | F | A | -0.2616 | |
| 285 | R | A | -1.7738 | |
| 286 | S | A | -0.9574 | |
| 287 | T | A | -0.3772 | |
| 288 | S | A | -0.2676 | |
| 289 | G | A | -0.8435 | |
| 290 | P | A | -0.6506 | |
| 291 | G | A | -0.8643 | |
| 292 | M | A | 0.1201 | |
| 293 | P | A | 0.2790 | |
| 294 | M | A | 0.7339 | |
| 295 | N | A | -0.4224 | |
| 296 | W | A | 0.4383 | |
| 297 | P | A | -0.3134 | |
| 298 | Q | A | -0.9798 | |
| 299 | F | A | 0.0974 | |
| 300 | E | A | -1.9102 | |
| 301 | E | A | -1.9466 | |
| 302 | W | A | -0.3042 | |
| 303 | N | A | -1.2398 | |
| 304 | P | A | -1.1182 | |
| 305 | D | A | -1.5715 | |
| 306 | L | A | -0.1629 | |
| 307 | P | A | -0.7564 | |
| 308 | H | A | -1.1589 | |
| 309 | T | A | -0.6567 | |
| 310 | A | A | -0.8913 | |
| 311 | A | A | -1.6366 | |
| 312 | K | A | -3.1411 | |
| 313 | K | A | -3.7789 | |
| 314 | E | A | -4.1858 | |
| 315 | K | A | -3.7879 | |
| 316 | Q | A | -2.8972 | |
| 317 | P | A | -2.3825 | |
| 318 | K | A | -2.8493 | |
| 319 | K | A | -2.9596 | |
| 320 | A | A | -2.2538 | |
| 321 | E | A | -2.4080 | |
| 322 | G | A | -1.2898 | |
| 323 | A | A | -0.2715 | |
| 324 | A | A | 0.7371 | |
| 325 | L | A | 1.2030 | |
| 326 | S | A | 0.0757 | |
| 327 | N | A | -1.0350 | |
| 328 | A | A | -0.8210 | |
| 329 | T | A | -0.5551 | |
| 330 | G | A | -0.1208 | |
| 331 | A | A | 0.2925 | |
| 332 | V | A | 0.7825 | |
| 333 | E | A | -1.0594 | |
| 334 | S | A | -0.8297 | |
| 335 | T | A | -0.9032 | |
| 336 | S | A | -0.9128 | |
| 337 | Q | A | -1.5966 | |
| 338 | A | A | -1.4019 | |
| 339 | G | A | -1.9807 | |
| 340 | D | A | -3.1507 | |
| 341 | R | A | -3.0594 | |
| 342 | G | A | -1.4906 | |
| 343 | S | A | -0.2885 | |
| 344 | V | A | 1.2154 | |
| 345 | S | A | 0.5947 | |
| 346 | S | A | 0.3295 | |
| 347 | Y | A | -0.2239 | |
| 348 | D | A | -2.1368 | |
| 349 | R | A | -2.9884 | |
| 350 | G | A | -2.3959 | |
| 351 | Q | A | -1.5743 | |
| 352 | A | A | 0.0448 | |
| 353 | Y | A | 1.1083 | |
| 354 | A | A | 0.2984 | |
| 355 | T | A | -0.4814 | |
| 356 | E | A | -1.3239 | |
| 357 | W | A | -0.1757 | |
| 358 | S | A | -1.1589 | |
| 359 | D | A | -3.0487 | |
| 360 | D | A | -3.7487 | |
| 361 | E | A | -3.2631 | |
| 362 | S | A | -1.9941 | |
| 363 | G | A | -1.6281 | |
| 364 | N | A | -1.3290 | |
| 365 | P | A | -0.2105 | |
| 366 | F | A | 1.0461 | |
| 367 | G | A | -0.5301 | |
| 368 | G | A | -1.2238 | |
| 369 | N | A | -2.2507 | |
| 370 | E | A | -2.9725 | |
| 371 | A | A | -1.9371 | |
| 372 | N | A | -2.0647 | |
| 373 | G | A | -1.6491 | |
| 374 | G | A | -1.4583 | |
| 375 | A | A | -1.1573 | |
| 376 | N | A | -1.5262 | |
| 377 | P | A | -1.0133 | |
| 378 | F | A | -0.4132 | |
| 379 | E | A | -2.8794 | |
| 380 | D | A | -3.5904 | |
| 381 | D | A | -3.1136 | |
| 382 | A | A | -2.2133 | |
| 383 | K | A | -2.8659 | |
| 384 | G | A | -1.4988 | |
| 385 | V | A | 0.5868 | |
| 386 | R | A | -0.3738 | |
| 387 | V | A | 0.0000 | |
| 388 | R | A | -1.7330 | |
| 389 | A | A | 0.0000 | |
| 390 | L | A | -0.1681 | |
| 391 | Y | A | -0.0127 | |
| 392 | D | A | -1.9397 | |
| 393 | Y | A | -1.6361 | |
| 394 | D | A | -2.8558 | |
| 395 | G | A | -2.8325 | |
| 396 | Q | A | -3.1575 | |
| 397 | E | A | -3.7825 | |
| 398 | Q | A | -3.2533 | |
| 399 | D | A | -3.3077 | |
| 400 | E | A | -2.7032 | |
| 401 | L | A | 0.0000 | |
| 402 | S | A | -1.7835 | |
| 403 | F | A | 0.0000 | |
| 404 | K | A | -2.8351 | |
| 405 | A | A | -1.2542 | |
| 406 | G | A | -1.8202 | |
| 407 | D | A | -2.6423 | |
| 408 | E | A | -2.5563 | |
| 409 | L | A | 0.0000 | |
| 410 | T | A | -1.4831 | |
| 411 | K | A | -1.7519 | |
| 412 | L | A | -1.8817 | |
| 413 | G | A | -2.0848 | |
| 414 | E | A | -3.5196 | |
| 415 | E | A | -4.1525 | |
| 416 | D | A | -3.7109 | |
| 417 | E | A | -3.4122 | |
| 418 | Q | A | -2.6679 | |
| 419 | G | A | -2.3535 | |
| 420 | W | A | -2.0979 | |
| 421 | C | A | 0.0000 | |
| 422 | R | A | -2.4243 | |
| 423 | G | A | 0.0000 | |
| 424 | R | A | -1.6004 | |
| 425 | L | A | -1.6737 | |
| 426 | D | A | -2.4932 | |
| 427 | S | A | -1.5212 | |
| 428 | G | A | -1.3121 | |
| 429 | Q | A | -1.6599 | |
| 430 | L | A | -0.8721 | |
| 431 | G | A | 0.0000 | |
| 432 | L | A | -1.3189 | |
| 433 | Y | A | 0.0000 | |
| 434 | P | A | -0.8690 | |
| 435 | A | A | -1.7972 | |
| 436 | N | A | -1.2274 | |
| 437 | Y | A | -0.1699 | |
| 438 | V | A | -0.9415 | |
| 439 | E | A | -1.4937 | |
| 440 | A | A | -0.0222 | |
| 441 | I | A | 1.3323 |
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 | -1.3046 | 4.758 | View | CSV | PDB |
| 4.5 | -1.4401 | 4.758 | View | CSV | PDB |
| 5.0 | -1.6106 | 4.758 | View | CSV | PDB |
| 5.5 | -1.7831 | 4.758 | View | CSV | PDB |
| 6.0 | -1.9205 | 4.758 | View | CSV | PDB |
| 6.5 | -1.9939 | 4.758 | View | CSV | PDB |
| 7.0 | -1.9994 | 4.758 | View | CSV | PDB |
| 7.5 | -1.9568 | 4.758 | View | CSV | PDB |
| 8.0 | -1.8879 | 4.758 | View | CSV | PDB |
| 8.5 | -1.8022 | 4.758 | View | CSV | PDB |
| 9.0 | -1.6999 | 4.758 | 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