| Chain sequence(s) |
A: MSSPLQRAVGDTKRALSASSSSSASLPFDDRDSNHTSEGNGDSLLADEDTDFEDSLNRNVKKRAAKRPPKTTPVAKHPKKGSRVVHRHSRKQSEPPANDLFNAVKAAKSDMQSLVDEWLDSYKQDQDAGFLELVNFFIQSCGCKGIVTPEMFKKMSNSEIIQHLTEQFNEDSGDYPLIAPGPSWKKFQGSFCEFVRTLVCQCQYSLLYDGFPMDDLISLLTGLSDSQVRAFRHTSTLAAMKLMTSLVKVALQLSVHQDNNQRQYEAERNKGPGQRAPERLESLLEKRKELQEHQEEIEGMMNALFRGVFVHRYRDVLPEIRAICIEEIGCWMQSYSTSFLTDSYLKYIGWTLHDKHREVRLKCVKALKGLYGNRDLTTRLELFTSRFKDRMVSMVMDREYDVAVEAVRLLILILKNMEGVLTDADCESVYPVVYASHRGLASAAG
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] (00:00:00)
[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 (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:06:05)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/a802ff38689fdbc/tmp/folded.pdb (00:06:05)
[INFO] Main: Simulation completed successfully. (00:07:54)
|
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 | 0.8554 | |
| 2 | S | A | 0.2353 | |
| 3 | S | A | 0.1157 | |
| 4 | P | A | 0.2123 | |
| 5 | L | A | 0.3174 | |
| 6 | Q | A | -1.2578 | |
| 7 | R | A | -1.6415 | |
| 8 | A | A | -0.3440 | |
| 9 | V | A | 0.5981 | |
| 10 | G | A | -0.4737 | |
| 11 | D | A | -1.9885 | |
| 12 | T | A | -2.1525 | |
| 13 | K | A | -3.0886 | |
| 14 | R | A | -2.4362 | |
| 15 | A | A | -0.6999 | |
| 16 | L | A | 1.0659 | |
| 17 | S | A | 0.4619 | |
| 18 | A | A | 0.1126 | |
| 19 | S | A | -0.3693 | |
| 20 | S | A | -0.4523 | |
| 21 | S | A | -0.5105 | |
| 22 | S | A | -0.4594 | |
| 23 | S | A | -0.3799 | |
| 24 | A | A | 0.1610 | |
| 25 | S | A | 0.4801 | |
| 26 | L | A | 1.6898 | |
| 27 | P | A | 1.0144 | |
| 28 | F | A | 0.7699 | |
| 29 | D | A | -2.3256 | |
| 30 | D | A | -3.4644 | |
| 31 | R | A | -4.0319 | |
| 32 | D | A | -3.7183 | |
| 33 | S | A | -2.7158 | |
| 34 | N | A | -2.3586 | |
| 35 | H | A | -1.8082 | |
| 36 | T | A | -1.3413 | |
| 37 | S | A | -1.5689 | |
| 38 | E | A | -2.4957 | |
| 39 | G | A | -2.1336 | |
| 40 | N | A | -2.5707 | |
| 41 | G | A | -2.1730 | |
| 42 | D | A | -2.1756 | |
| 43 | S | A | -0.1874 | |
| 44 | L | A | 1.6000 | |
| 45 | L | A | 1.5843 | |
| 46 | A | A | -0.3496 | |
| 47 | D | A | -2.6112 | |
| 48 | E | A | -3.8406 | |
| 49 | D | A | -3.6755 | |
| 50 | T | A | -2.3775 | |
| 51 | D | A | -2.0930 | |
| 52 | F | A | -0.3514 | |
| 53 | E | A | -2.2612 | |
| 54 | D | A | -2.3441 | |
| 55 | S | A | -0.7185 | |
| 56 | L | A | -0.1050 | |
| 57 | N | A | -1.6777 | |
| 58 | R | A | -2.4989 | |
| 59 | N | A | -2.2672 | |
| 60 | V | A | -0.9182 | |
| 61 | K | A | -2.6836 | |
| 62 | K | A | -3.1054 | |
| 63 | R | A | -2.8177 | |
| 64 | A | A | -1.8248 | |
| 65 | A | A | -1.5120 | |
| 66 | K | A | -2.6515 | |
| 67 | R | A | -3.0253 | |
| 68 | P | A | -2.0575 | |
| 69 | P | A | -1.8762 | |
| 70 | K | A | -2.1283 | |
| 71 | T | A | -1.0718 | |
| 72 | T | A | -0.2115 | |
| 73 | P | A | 0.5595 | |
| 74 | V | A | 1.3235 | |
| 75 | A | A | -0.2005 | |
| 76 | K | A | -1.8443 | |
| 77 | H | A | -2.2694 | |
| 78 | P | A | -2.3256 | |
| 79 | K | A | -3.0472 | |
| 80 | K | A | -3.1419 | |
| 81 | G | A | -1.9856 | |
| 82 | S | A | -1.3575 | |
| 83 | R | A | -1.2043 | |
| 84 | V | A | 0.8003 | |
| 85 | V | A | 0.2377 | |
| 86 | H | A | -1.4847 | |
| 87 | R | A | -2.6243 | |
| 88 | H | A | -2.7163 | |
| 89 | S | A | -2.6457 | |
| 90 | R | A | -3.5429 | |
| 91 | K | A | -3.6261 | |
| 92 | Q | A | -3.1426 | |
| 93 | S | A | -2.4810 | |
| 94 | E | A | -2.6044 | |
| 95 | P | A | -1.7587 | |
| 96 | P | A | -1.3648 | |
| 97 | A | A | -1.1652 | |
| 98 | N | A | -2.0473 | |
| 99 | D | A | -1.6644 | |
| 100 | L | A | 0.0000 | |
| 101 | F | A | -0.9426 | |
| 102 | N | A | -1.5012 | |
| 103 | A | A | -1.2693 | |
| 104 | V | A | 0.0000 | |
| 105 | K | A | -1.7288 | |
| 106 | A | A | -1.2968 | |
| 107 | A | A | -1.7911 | |
| 108 | K | A | -2.2469 | |
| 109 | S | A | -1.9623 | |
| 110 | D | A | -2.5154 | |
| 111 | M | A | -2.0765 | |
| 112 | Q | A | -2.2797 | |
| 113 | S | A | -1.8271 | |
| 114 | L | A | -1.4792 | |
| 115 | V | A | 0.0000 | |
| 116 | D | A | -2.2906 | |
| 117 | E | A | -2.9873 | |
| 118 | W | A | 0.0000 | |
| 119 | L | A | 0.0000 | |
| 120 | D | A | -3.7911 | |
| 121 | S | A | -3.1590 | |
| 122 | Y | A | 0.0000 | |
| 123 | K | A | -3.7575 | |
| 124 | Q | A | -3.5488 | |
| 125 | D | A | -3.6062 | |
| 126 | Q | A | -3.1236 | |
| 127 | D | A | -2.5629 | |
| 128 | A | A | -1.7573 | |
| 129 | G | A | 0.0000 | |
| 130 | F | A | 0.0000 | |
| 131 | L | A | 0.0000 | |
| 132 | E | A | -0.8026 | |
| 133 | L | A | 0.0000 | |
| 134 | V | A | 0.0000 | |
| 135 | N | A | -0.1439 | |
| 136 | F | A | 0.0000 | |
| 137 | F | A | 0.0000 | |
| 138 | I | A | 0.0000 | |
| 139 | Q | A | -0.5242 | |
| 140 | S | A | 0.0000 | |
| 141 | C | A | 0.0000 | |
| 142 | G | A | -1.1017 | |
| 143 | C | A | 0.0000 | |
| 144 | K | A | -1.8612 | |
| 145 | G | A | 0.0000 | |
| 146 | I | A | 1.0266 | |
| 147 | V | A | 0.0000 | |
| 148 | T | A | -0.3940 | |
| 149 | P | A | -1.6595 | |
| 150 | E | A | -2.7300 | |
| 151 | M | A | -1.8285 | |
| 152 | F | A | -1.8793 | |
| 153 | K | A | -3.0647 | |
| 154 | K | A | -3.0180 | |
| 155 | M | A | -1.9250 | |
| 156 | S | A | -1.4891 | |
| 157 | N | A | -1.6282 | |
| 158 | S | A | -1.7734 | |
| 159 | E | A | -2.3884 | |
| 160 | I | A | 0.0000 | |
| 161 | I | A | 0.0000 | |
| 162 | Q | A | -2.5261 | |
| 163 | H | A | -2.3534 | |
| 164 | L | A | 0.0000 | |
| 165 | T | A | -2.2259 | |
| 166 | E | A | -3.0857 | |
| 167 | Q | A | -2.8714 | |
| 168 | F | A | -2.5288 | |
| 169 | N | A | -3.0513 | |
| 170 | E | A | -2.9992 | |
| 171 | D | A | -2.7874 | |
| 172 | S | A | -2.0809 | |
| 173 | G | A | -1.8671 | |
| 174 | D | A | -1.9248 | |
| 175 | Y | A | 0.0000 | |
| 176 | P | A | 0.0000 | |
| 177 | L | A | 0.0000 | |
| 178 | I | A | 0.0110 | |
| 179 | A | A | -0.5041 | |
| 180 | P | A | -0.6360 | |
| 181 | G | A | -0.9039 | |
| 182 | P | A | -1.3808 | |
| 183 | S | A | -1.4993 | |
| 184 | W | A | -1.4676 | |
| 185 | K | A | -2.7041 | |
| 186 | K | A | -2.7277 | |
| 187 | F | A | 0.0000 | |
| 188 | Q | A | -1.7117 | |
| 189 | G | A | -1.7444 | |
| 190 | S | A | 0.0000 | |
| 191 | F | A | 0.0000 | |
| 192 | C | A | -0.9426 | |
| 193 | E | A | -1.4861 | |
| 194 | F | A | 0.0000 | |
| 195 | V | A | 0.0000 | |
| 196 | R | A | -1.8353 | |
| 197 | T | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | V | A | 0.0000 | |
| 200 | C | A | -0.4581 | |
| 201 | Q | A | -0.4701 | |
| 202 | C | A | 0.0000 | |
| 203 | Q | A | 0.4475 | |
| 204 | Y | A | 1.1850 | |
| 205 | S | A | 0.1126 | |
| 206 | L | A | -0.0974 | |
| 207 | L | A | 0.0000 | |
| 208 | Y | A | -1.3365 | |
| 209 | D | A | -1.9090 | |
| 210 | G | A | -1.5593 | |
| 211 | F | A | -1.0221 | |
| 212 | P | A | 0.0000 | |
| 213 | M | A | 0.0000 | |
| 214 | D | A | -2.5614 | |
| 215 | D | A | -2.1316 | |
| 216 | L | A | 0.0000 | |
| 217 | I | A | 0.0000 | |
| 218 | S | A | -1.2200 | |
| 219 | L | A | 0.0000 | |
| 220 | L | A | 0.0000 | |
| 221 | T | A | -0.9590 | |
| 222 | G | A | -0.9407 | |
| 223 | L | A | 0.0000 | |
| 224 | S | A | 0.0000 | |
| 225 | D | A | -2.3561 | |
| 226 | S | A | 0.0000 | |
| 227 | Q | A | -1.7016 | |
| 228 | V | A | -0.9059 | |
| 229 | R | A | -1.1432 | |
| 230 | A | A | 0.0000 | |
| 231 | F | A | 0.0000 | |
| 232 | R | A | 0.0000 | |
| 233 | H | A | 0.0000 | |
| 234 | T | A | 0.0000 | |
| 235 | S | A | 0.0000 | |
| 236 | T | A | 0.0000 | |
| 237 | L | A | 0.0000 | |
| 238 | A | A | 0.0000 | |
| 239 | A | A | 0.0000 | |
| 240 | M | A | 0.0000 | |
| 241 | K | A | -0.7406 | |
| 242 | L | A | 0.0000 | |
| 243 | M | A | 0.0000 | |
| 244 | T | A | -0.6310 | |
| 245 | S | A | 0.0000 | |
| 246 | L | A | 0.0000 | |
| 247 | V | A | 0.0000 | |
| 248 | K | A | -1.4847 | |
| 249 | V | A | 0.0000 | |
| 250 | A | A | 0.0000 | |
| 251 | L | A | -0.1738 | |
| 252 | Q | A | -0.8222 | |
| 253 | L | A | 0.0000 | |
| 254 | S | A | -0.5341 | |
| 255 | V | A | -0.0056 | |
| 256 | H | A | -1.5066 | |
| 257 | Q | A | -2.5484 | |
| 258 | D | A | -2.8392 | |
| 259 | N | A | -2.5796 | |
| 260 | N | A | 0.0000 | |
| 261 | Q | A | -2.9689 | |
| 262 | R | A | -3.8083 | |
| 263 | Q | A | -3.0233 | |
| 264 | Y | A | 0.0000 | |
| 265 | E | A | -3.3695 | |
| 266 | A | A | -2.4647 | |
| 267 | E | A | 0.0000 | |
| 268 | R | A | -3.8591 | |
| 269 | N | A | -3.2623 | |
| 270 | K | A | -3.1838 | |
| 271 | G | A | -2.0246 | |
| 272 | P | A | -1.7597 | |
| 273 | G | A | -1.5733 | |
| 274 | Q | A | -2.5364 | |
| 275 | R | A | -3.0125 | |
| 276 | A | A | -2.4643 | |
| 277 | P | A | -2.5816 | |
| 278 | E | A | -3.2329 | |
| 279 | R | A | -3.2948 | |
| 280 | L | A | -3.0454 | |
| 281 | E | A | -3.4898 | |
| 282 | S | A | -3.0651 | |
| 283 | L | A | 0.0000 | |
| 284 | L | A | -2.8290 | |
| 285 | E | A | -4.1665 | |
| 286 | K | A | -4.1552 | |
| 287 | R | A | -4.1407 | |
| 288 | K | A | -4.5364 | |
| 289 | E | A | -4.5221 | |
| 290 | L | A | 0.0000 | |
| 291 | Q | A | -3.9778 | |
| 292 | E | A | -4.4436 | |
| 293 | H | A | -3.1031 | |
| 294 | Q | A | 0.0000 | |
| 295 | E | A | -3.6335 | |
| 296 | E | A | -3.2463 | |
| 297 | I | A | 0.0000 | |
| 298 | E | A | -2.7821 | |
| 299 | G | A | -2.2868 | |
| 300 | M | A | 0.0000 | |
| 301 | M | A | 0.0000 | |
| 302 | N | A | -1.9701 | |
| 303 | A | A | -1.5159 | |
| 304 | L | A | 0.0000 | |
| 305 | F | A | -1.1384 | |
| 306 | R | A | -2.1398 | |
| 307 | G | A | -1.5142 | |
| 308 | V | A | 0.0000 | |
| 309 | F | A | 0.0000 | |
| 310 | V | A | -0.9912 | |
| 311 | H | A | -1.8170 | |
| 312 | R | A | -1.2653 | |
| 313 | Y | A | -0.8600 | |
| 314 | R | A | -1.6382 | |
| 315 | D | A | 0.0000 | |
| 316 | V | A | 1.2143 | |
| 317 | L | A | 0.3188 | |
| 318 | P | A | -0.7015 | |
| 319 | E | A | -0.4155 | |
| 320 | I | A | 0.0000 | |
| 321 | R | A | -0.9062 | |
| 322 | A | A | 0.0000 | |
| 323 | I | A | -0.4030 | |
| 324 | C | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | E | A | -0.9735 | |
| 327 | E | A | 0.0000 | |
| 328 | I | A | 0.0000 | |
| 329 | G | A | 0.0000 | |
| 330 | C | A | -0.2237 | |
| 331 | W | A | 0.0000 | |
| 332 | M | A | 0.0000 | |
| 333 | Q | A | -0.8032 | |
| 334 | S | A | -0.4737 | |
| 335 | Y | A | -0.3353 | |
| 336 | S | A | -0.3010 | |
| 337 | T | A | -0.2265 | |
| 338 | S | A | -0.0288 | |
| 339 | F | A | 0.0000 | |
| 340 | L | A | 0.0000 | |
| 341 | T | A | -1.0292 | |
| 342 | D | A | -1.8674 | |
| 343 | S | A | -1.0094 | |
| 344 | Y | A | -0.5779 | |
| 345 | L | A | 0.0000 | |
| 346 | K | A | -0.6892 | |
| 347 | Y | A | 0.0000 | |
| 348 | I | A | 0.0000 | |
| 349 | G | A | 0.0000 | |
| 350 | W | A | 0.5464 | |
| 351 | T | A | 0.0000 | |
| 352 | L | A | 0.0000 | |
| 353 | H | A | -1.0116 | |
| 354 | D | A | -1.7559 | |
| 355 | K | A | -2.4436 | |
| 356 | H | A | -2.1533 | |
| 357 | R | A | -2.3424 | |
| 358 | E | A | -1.7303 | |
| 359 | V | A | 0.0000 | |
| 360 | R | A | 0.0000 | |
| 361 | L | A | -1.3520 | |
| 362 | K | A | -1.2982 | |
| 363 | C | A | 0.0000 | |
| 364 | V | A | 0.0000 | |
| 365 | K | A | -1.7259 | |
| 366 | A | A | -1.1237 | |
| 367 | L | A | 0.0000 | |
| 368 | K | A | -1.3729 | |
| 369 | G | A | -1.1035 | |
| 370 | L | A | 0.0000 | |
| 371 | Y | A | 0.0000 | |
| 372 | G | A | -1.8464 | |
| 373 | N | A | -2.5136 | |
| 374 | R | A | -3.3786 | |
| 375 | D | A | -3.1133 | |
| 376 | L | A | 0.0000 | |
| 377 | T | A | 0.0000 | |
| 378 | T | A | -1.6345 | |
| 379 | R | A | -1.8143 | |
| 380 | L | A | 0.0000 | |
| 381 | E | A | -1.8153 | |
| 382 | L | A | -0.7092 | |
| 383 | F | A | 0.0000 | |
| 384 | T | A | 0.0000 | |
| 385 | S | A | -1.4573 | |
| 386 | R | A | -2.3376 | |
| 387 | F | A | 0.0000 | |
| 388 | K | A | -1.7471 | |
| 389 | D | A | -2.4770 | |
| 390 | R | A | -1.6717 | |
| 391 | M | A | 0.0000 | |
| 392 | V | A | 0.0000 | |
| 393 | S | A | -0.4950 | |
| 394 | M | A | 0.0000 | |
| 395 | V | A | 0.0000 | |
| 396 | M | A | 0.4992 | |
| 397 | D | A | -0.9974 | |
| 398 | R | A | -2.1708 | |
| 399 | E | A | -1.9542 | |
| 400 | Y | A | -1.0647 | |
| 401 | D | A | -2.0116 | |
| 402 | V | A | 0.0000 | |
| 403 | A | A | 0.0000 | |
| 404 | V | A | 0.0000 | |
| 405 | E | A | 0.0000 | |
| 406 | A | A | 0.0000 | |
| 407 | V | A | 0.0000 | |
| 408 | R | A | -0.9523 | |
| 409 | L | A | 0.0000 | |
| 410 | L | A | 0.0000 | |
| 411 | I | A | 0.2953 | |
| 412 | L | A | -0.4114 | |
| 413 | I | A | 0.0000 | |
| 414 | L | A | 0.4386 | |
| 415 | K | A | -1.5318 | |
| 416 | N | A | -1.8023 | |
| 417 | M | A | 0.0000 | |
| 418 | E | A | -1.8967 | |
| 419 | G | A | -1.2221 | |
| 420 | V | A | -0.5216 | |
| 421 | L | A | -0.4646 | |
| 422 | T | A | -1.1255 | |
| 423 | D | A | -2.2869 | |
| 424 | A | A | -1.3728 | |
| 425 | D | A | -1.3623 | |
| 426 | C | A | -0.9402 | |
| 427 | E | A | -1.8765 | |
| 428 | S | A | -0.6758 | |
| 429 | V | A | 0.3381 | |
| 430 | Y | A | 0.9597 | |
| 431 | P | A | 0.6569 | |
| 432 | V | A | 0.0000 | |
| 433 | V | A | 1.2574 | |
| 434 | Y | A | 1.4129 | |
| 435 | A | A | 0.1802 | |
| 436 | S | A | -0.4850 | |
| 437 | H | A | -1.1286 | |
| 438 | R | A | -1.8215 | |
| 439 | G | A | -1.4517 | |
| 440 | L | A | 0.0000 | |
| 441 | A | A | -0.2374 | |
| 442 | S | A | -0.6479 | |
| 443 | A | A | -0.6092 | |
| 444 | A | A | 0.1583 | |
| 445 | G | A | 0.0631 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -1.0897 | 5.4996 | View | CSV | PDB |
| 4.5 | -1.1752 | 5.272 | View | CSV | PDB |
| 5.0 | -1.2804 | 4.9903 | View | CSV | PDB |
| 5.5 | -1.3867 | 4.6807 | View | CSV | PDB |
| 6.0 | -1.4753 | 4.3601 | View | CSV | PDB |
| 6.5 | -1.5338 | 4.0375 | View | CSV | PDB |
| 7.0 | -1.5617 | 3.9459 | View | CSV | PDB |
| 7.5 | -1.5676 | 3.8556 | View | CSV | PDB |
| 8.0 | -1.56 | 3.7692 | View | CSV | PDB |
| 8.5 | -1.5414 | 3.693 | View | CSV | PDB |
| 9.0 | -1.5093 | 3.6372 | 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