| Chain sequence(s) |
A: MATSWSLLQFLGLCAWFGAFSSASPHWKHGRHPHRPHHPHGLTVQQSDYLIKEIVQPQVSQPLPVRVEEVVVKAGPVDKCSVADLGQIQCGPPGISGPDCEAINCCFNGQQCYYGNAVTVQCIRDGQFVVVVARDVTVPRLSLDTVSLLGGNDPPCSPVASNPYFAVYQFPVSACGTNVIEQRGHVVYENRMVSSYEVAMGPLGSITRDSQFEVLFQCRYSNTAVEALVVEVNAIRAPPPVAALGPLRVELRLANGQCVTKGCAEGDEVYTSYYNEADYPVTKVLREPVYVDVHILERTDPNIVLMLGNCWATSTPNPLSVPRWDLLVNGCPNQDDRYLTTLVPVTASSGVHFPNHHKRFIVKMFTFVDPQSLSPVQQMVFIHCNTAVCYPSAAGSCEQSCARKRRAVPDMPISNENTVSSGAVTFVL
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 (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:01:56)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/3681bf5c317f8f1/tmp/folded.pdb (00:01:56)
[INFO] Main: Simulation completed successfully. (00:04:54)
|
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 | 1.0465 | |
| 2 | A | A | 0.5333 | |
| 3 | T | A | 0.3642 | |
| 4 | S | A | 0.4418 | |
| 5 | W | A | 1.2646 | |
| 6 | S | A | 1.4408 | |
| 7 | L | A | 2.2254 | |
| 8 | L | A | 2.0811 | |
| 9 | Q | A | 1.1406 | |
| 10 | F | A | 2.2943 | |
| 11 | L | A | 2.3178 | |
| 12 | G | A | 1.5633 | |
| 13 | L | A | 2.0033 | |
| 14 | C | A | 1.6757 | |
| 15 | A | A | 1.8122 | |
| 16 | W | A | 2.3835 | |
| 17 | F | A | 2.4203 | |
| 18 | G | A | 1.1603 | |
| 19 | A | A | 1.0970 | |
| 20 | F | A | 1.7259 | |
| 21 | S | A | 0.6536 | |
| 22 | S | A | 0.0906 | |
| 23 | A | A | -0.1597 | |
| 24 | S | A | -0.5904 | |
| 25 | P | A | -0.7363 | |
| 26 | H | A | -0.9781 | |
| 27 | W | A | -0.3673 | |
| 28 | K | A | -1.9623 | |
| 29 | H | A | -2.1741 | |
| 30 | G | A | -2.4017 | |
| 31 | R | A | -2.8265 | |
| 32 | H | A | -2.3315 | |
| 33 | P | A | -2.0419 | |
| 34 | H | A | -2.2754 | |
| 35 | R | A | -2.8264 | |
| 36 | P | A | -2.1157 | |
| 37 | H | A | -2.0743 | |
| 38 | H | A | -2.1068 | |
| 39 | P | A | -1.5438 | |
| 40 | H | A | -1.2491 | |
| 41 | G | A | -0.3830 | |
| 42 | L | A | 1.3449 | |
| 43 | T | A | 1.0006 | |
| 44 | V | A | 1.0986 | |
| 45 | Q | A | -0.6730 | |
| 46 | Q | A | -1.8771 | |
| 47 | S | A | -1.4744 | |
| 48 | D | A | -0.9581 | |
| 49 | Y | A | 1.6113 | |
| 50 | L | A | 2.4652 | |
| 51 | I | A | 1.8231 | |
| 52 | K | A | -0.4296 | |
| 53 | E | A | -0.9185 | |
| 54 | I | A | 1.4929 | |
| 55 | V | A | 1.3791 | |
| 56 | Q | A | -0.3168 | |
| 57 | P | A | -0.3500 | |
| 58 | Q | A | -0.7588 | |
| 59 | V | A | 0.5811 | |
| 60 | S | A | -0.1372 | |
| 61 | Q | A | -0.8097 | |
| 62 | P | A | 0.2887 | |
| 63 | L | A | 1.2370 | |
| 64 | P | A | 0.8658 | |
| 65 | V | A | 1.4020 | |
| 66 | R | A | -0.7685 | |
| 67 | V | A | 0.1627 | |
| 68 | E | A | -1.3892 | |
| 69 | E | A | -0.7703 | |
| 70 | V | A | 1.7777 | |
| 71 | V | A | 2.1483 | |
| 72 | V | A | 2.0124 | |
| 73 | K | A | -0.1815 | |
| 74 | A | A | -0.1101 | |
| 75 | G | A | -0.5933 | |
| 76 | P | A | -0.4975 | |
| 77 | V | A | 0.5241 | |
| 78 | D | A | -1.2325 | |
| 79 | K | A | -0.8066 | |
| 80 | C | A | -0.3725 | |
| 81 | S | A | -0.7679 | |
| 82 | V | A | -0.4405 | |
| 83 | A | A | -0.2961 | |
| 84 | D | A | -1.0104 | |
| 85 | L | A | 0.7387 | |
| 86 | G | A | 0.0000 | |
| 87 | Q | A | -0.4347 | |
| 88 | I | A | -0.3316 | |
| 89 | Q | A | -1.1695 | |
| 90 | C | A | 0.0000 | |
| 91 | G | A | -1.1576 | |
| 92 | P | A | -0.9908 | |
| 93 | P | A | -0.8360 | |
| 94 | G | A | -0.8591 | |
| 95 | I | A | -1.0679 | |
| 96 | S | A | -1.3154 | |
| 97 | G | A | -1.5077 | |
| 98 | P | A | -1.6892 | |
| 99 | D | A | -2.4687 | |
| 100 | C | A | 0.0000 | |
| 101 | E | A | -2.5608 | |
| 102 | A | A | -1.6922 | |
| 103 | I | A | -1.0839 | |
| 104 | N | A | -1.8157 | |
| 105 | C | A | 0.0000 | |
| 106 | C | A | 0.0000 | |
| 107 | F | A | -0.9838 | |
| 108 | N | A | -1.4827 | |
| 109 | G | A | -1.4934 | |
| 110 | Q | A | -1.8548 | |
| 111 | Q | A | -1.5621 | |
| 112 | C | A | 0.0000 | |
| 113 | Y | A | 0.0000 | |
| 114 | Y | A | 0.0000 | |
| 115 | G | A | 0.0000 | |
| 116 | N | A | -0.3086 | |
| 117 | A | A | -0.0527 | |
| 118 | V | A | 0.3819 | |
| 119 | T | A | 0.0000 | |
| 120 | V | A | 0.3718 | |
| 121 | Q | A | -0.1201 | |
| 122 | C | A | -0.2718 | |
| 123 | I | A | -0.9340 | |
| 124 | R | A | -2.4426 | |
| 125 | D | A | -2.6412 | |
| 126 | G | A | -1.5178 | |
| 127 | Q | A | -1.3434 | |
| 128 | F | A | 0.0000 | |
| 129 | V | A | 0.0000 | |
| 130 | V | A | 0.0000 | |
| 131 | V | A | 0.0000 | |
| 132 | V | A | 0.0000 | |
| 133 | A | A | 0.0000 | |
| 134 | R | A | -0.9614 | |
| 135 | D | A | -0.5317 | |
| 136 | V | A | 0.3375 | |
| 137 | T | A | 0.0000 | |
| 138 | V | A | 0.7619 | |
| 139 | P | A | -0.3891 | |
| 140 | R | A | -1.7291 | |
| 141 | L | A | 0.0000 | |
| 142 | S | A | -1.3251 | |
| 143 | L | A | -1.2885 | |
| 144 | D | A | -1.9577 | |
| 145 | T | A | -1.1212 | |
| 146 | V | A | 0.0000 | |
| 147 | S | A | -0.9035 | |
| 148 | L | A | 0.0000 | |
| 149 | L | A | 0.1559 | |
| 150 | G | A | -0.8953 | |
| 151 | G | A | -1.1416 | |
| 152 | N | A | -2.2402 | |
| 153 | D | A | -2.6017 | |
| 154 | P | A | -1.3962 | |
| 155 | P | A | -0.9531 | |
| 156 | C | A | 0.0000 | |
| 157 | S | A | -1.0050 | |
| 158 | P | A | -0.1808 | |
| 159 | V | A | 1.2608 | |
| 160 | A | A | 0.4773 | |
| 161 | S | A | -0.2758 | |
| 162 | N | A | -0.6223 | |
| 163 | P | A | -0.3183 | |
| 164 | Y | A | -0.2505 | |
| 165 | F | A | 0.0000 | |
| 166 | A | A | 0.0000 | |
| 167 | V | A | 0.0000 | |
| 168 | Y | A | 0.0000 | |
| 169 | Q | A | -0.4206 | |
| 170 | F | A | 0.0000 | |
| 171 | P | A | -0.7213 | |
| 172 | V | A | 0.0000 | |
| 173 | S | A | -0.3760 | |
| 174 | A | A | -0.3270 | |
| 175 | C | A | 0.0000 | |
| 176 | G | A | -0.6377 | |
| 177 | T | A | -0.6670 | |
| 178 | N | A | -0.8505 | |
| 179 | V | A | 0.2438 | |
| 180 | I | A | -0.2772 | |
| 181 | E | A | -2.3105 | |
| 182 | Q | A | -2.8256 | |
| 183 | R | A | -3.1786 | |
| 184 | G | A | -2.3010 | |
| 185 | H | A | -1.8853 | |
| 186 | V | A | -0.9548 | |
| 187 | V | A | -0.4708 | |
| 188 | Y | A | -0.2392 | |
| 189 | E | A | -0.8295 | |
| 190 | N | A | 0.0000 | |
| 191 | R | A | -0.9855 | |
| 192 | M | A | 0.0000 | |
| 193 | V | A | -0.2015 | |
| 194 | S | A | 0.0000 | |
| 195 | S | A | -0.8546 | |
| 196 | Y | A | -0.7182 | |
| 197 | E | A | -1.4633 | |
| 198 | V | A | -0.1707 | |
| 199 | A | A | -0.3494 | |
| 200 | M | A | 0.7768 | |
| 201 | G | A | 0.2672 | |
| 202 | P | A | 0.3509 | |
| 203 | L | A | 1.3677 | |
| 204 | G | A | 0.7479 | |
| 205 | S | A | 0.5167 | |
| 206 | I | A | 0.0000 | |
| 207 | T | A | 0.0000 | |
| 208 | R | A | 0.0000 | |
| 209 | D | A | -0.9880 | |
| 210 | S | A | 0.0000 | |
| 211 | Q | A | -0.3637 | |
| 212 | F | A | 0.0000 | |
| 213 | E | A | -1.6045 | |
| 214 | V | A | -0.3418 | |
| 215 | L | A | -0.1319 | |
| 216 | F | A | 0.0000 | |
| 217 | Q | A | -1.0839 | |
| 218 | C | A | 0.0000 | |
| 219 | R | A | -0.7266 | |
| 220 | Y | A | -0.4574 | |
| 221 | S | A | -1.0218 | |
| 222 | N | A | -1.6804 | |
| 223 | T | A | -0.4461 | |
| 224 | A | A | 0.2434 | |
| 225 | V | A | 0.8841 | |
| 226 | E | A | -0.6587 | |
| 227 | A | A | 0.5016 | |
| 228 | L | A | 2.5004 | |
| 229 | V | A | 3.0707 | |
| 230 | V | A | 2.3696 | |
| 231 | E | A | -0.0813 | |
| 232 | V | A | 0.6751 | |
| 233 | N | A | -0.4198 | |
| 234 | A | A | 0.3699 | |
| 235 | I | A | 0.8469 | |
| 236 | R | A | -0.7826 | |
| 237 | A | A | -0.5668 | |
| 238 | P | A | -0.7507 | |
| 239 | P | A | -0.1391 | |
| 240 | P | A | 0.4269 | |
| 241 | V | A | 1.6424 | |
| 242 | A | A | 1.1365 | |
| 243 | A | A | 1.0623 | |
| 244 | L | A | 1.3134 | |
| 245 | G | A | -0.0303 | |
| 246 | P | A | -0.4047 | |
| 247 | L | A | -0.9053 | |
| 248 | R | A | -2.3900 | |
| 249 | V | A | -1.4511 | |
| 250 | E | A | -1.1470 | |
| 251 | L | A | 0.0000 | |
| 252 | R | A | -0.8932 | |
| 253 | L | A | 0.0000 | |
| 254 | A | A | 0.0000 | |
| 255 | N | A | -1.0295 | |
| 256 | G | A | -1.1620 | |
| 257 | Q | A | -1.1867 | |
| 258 | C | A | -0.6661 | |
| 259 | V | A | 0.7644 | |
| 260 | T | A | -0.3033 | |
| 261 | K | A | -1.4563 | |
| 262 | G | A | -1.0680 | |
| 263 | C | A | -0.9139 | |
| 264 | A | A | -1.2312 | |
| 265 | E | A | -1.6091 | |
| 266 | G | A | -1.1127 | |
| 267 | D | A | -1.7297 | |
| 268 | E | A | -2.1905 | |
| 269 | V | A | 0.0000 | |
| 270 | Y | A | 0.0000 | |
| 271 | T | A | -0.9548 | |
| 272 | S | A | -0.6788 | |
| 273 | Y | A | -0.4325 | |
| 274 | Y | A | -1.2097 | |
| 275 | N | A | -2.4097 | |
| 276 | E | A | -2.7064 | |
| 277 | A | A | -1.6716 | |
| 278 | D | A | -1.9458 | |
| 279 | Y | A | -1.0976 | |
| 280 | P | A | -0.4474 | |
| 281 | V | A | 0.0000 | |
| 282 | T | A | 0.0965 | |
| 283 | K | A | 0.0000 | |
| 284 | V | A | 0.9374 | |
| 285 | L | A | 0.0000 | |
| 286 | R | A | -0.6907 | |
| 287 | E | A | -0.7249 | |
| 288 | P | A | -0.4792 | |
| 289 | V | A | 0.0000 | |
| 290 | Y | A | -0.1734 | |
| 291 | V | A | 0.0000 | |
| 292 | D | A | 0.0000 | |
| 293 | V | A | 0.0000 | |
| 294 | H | A | 0.0000 | |
| 295 | I | A | 0.0000 | |
| 296 | L | A | -1.8052 | |
| 297 | E | A | -2.8910 | |
| 298 | R | A | -2.9283 | |
| 299 | T | A | -1.8777 | |
| 300 | D | A | -1.8005 | |
| 301 | P | A | -1.4086 | |
| 302 | N | A | -1.2434 | |
| 303 | I | A | 0.0000 | |
| 304 | V | A | -0.1623 | |
| 305 | L | A | 0.0000 | |
| 306 | M | A | -0.1876 | |
| 307 | L | A | 0.0000 | |
| 308 | G | A | 0.0000 | |
| 309 | N | A | -0.9442 | |
| 310 | C | A | 0.0000 | |
| 311 | W | A | 0.0000 | |
| 312 | A | A | 0.0000 | |
| 313 | T | A | 0.0000 | |
| 314 | S | A | -0.0414 | |
| 315 | T | A | -0.0267 | |
| 316 | P | A | -0.5316 | |
| 317 | N | A | -0.4717 | |
| 318 | P | A | 0.3015 | |
| 319 | L | A | 1.4646 | |
| 320 | S | A | 1.2163 | |
| 321 | V | A | 2.0684 | |
| 322 | P | A | 1.2150 | |
| 323 | R | A | 0.7644 | |
| 324 | W | A | 0.0000 | |
| 325 | D | A | -0.7165 | |
| 326 | L | A | 0.0000 | |
| 327 | L | A | 0.0000 | |
| 328 | V | A | -0.3597 | |
| 329 | N | A | -1.3225 | |
| 330 | G | A | 0.0000 | |
| 331 | C | A | -0.1059 | |
| 332 | P | A | -0.2111 | |
| 333 | N | A | -1.3075 | |
| 334 | Q | A | -2.1366 | |
| 335 | D | A | -2.5577 | |
| 336 | D | A | 0.0000 | |
| 337 | R | A | -1.9655 | |
| 338 | Y | A | -0.4690 | |
| 339 | L | A | 0.1389 | |
| 340 | T | A | 0.0000 | |
| 341 | T | A | 0.5509 | |
| 342 | L | A | 0.6392 | |
| 343 | V | A | 0.0000 | |
| 344 | P | A | -0.1878 | |
| 345 | V | A | -0.1910 | |
| 346 | T | A | -0.3534 | |
| 347 | A | A | -0.2970 | |
| 348 | S | A | -0.3674 | |
| 349 | S | A | -0.7884 | |
| 350 | G | A | -0.8148 | |
| 351 | V | A | -0.4991 | |
| 352 | H | A | -0.9515 | |
| 353 | F | A | -0.9113 | |
| 354 | P | A | -0.5725 | |
| 355 | N | A | -0.9459 | |
| 356 | H | A | 0.0000 | |
| 357 | H | A | 0.0000 | |
| 358 | K | A | -0.3615 | |
| 359 | R | A | 0.0000 | |
| 360 | F | A | 0.0000 | |
| 361 | I | A | 0.3295 | |
| 362 | V | A | 0.0000 | |
| 363 | K | A | -0.4226 | |
| 364 | M | A | 0.0000 | |
| 365 | F | A | 0.0000 | |
| 366 | T | A | 0.0000 | |
| 367 | F | A | 0.0000 | |
| 368 | V | A | 0.0000 | |
| 369 | D | A | -0.6587 | |
| 370 | P | A | -0.8075 | |
| 371 | Q | A | -1.3782 | |
| 372 | S | A | -0.7283 | |
| 373 | L | A | -0.0983 | |
| 374 | S | A | -0.2270 | |
| 375 | P | A | -0.3000 | |
| 376 | V | A | -0.3624 | |
| 377 | Q | A | -0.8777 | |
| 378 | Q | A | -0.8859 | |
| 379 | M | A | -0.1676 | |
| 380 | V | A | 0.0000 | |
| 381 | F | A | -0.1480 | |
| 382 | I | A | 0.0000 | |
| 383 | H | A | 0.0000 | |
| 384 | C | A | 0.0000 | |
| 385 | N | A | -1.2067 | |
| 386 | T | A | 0.0000 | |
| 387 | A | A | -0.2434 | |
| 388 | V | A | 0.6417 | |
| 389 | C | A | 0.6758 | |
| 390 | Y | A | 0.9643 | |
| 391 | P | A | -0.1987 | |
| 392 | S | A | -0.2154 | |
| 393 | A | A | -0.1861 | |
| 394 | A | A | -0.2041 | |
| 395 | G | A | -0.4885 | |
| 396 | S | A | -0.8476 | |
| 397 | C | A | -0.8091 | |
| 398 | E | A | -2.1008 | |
| 399 | Q | A | -1.5046 | |
| 400 | S | A | -1.2079 | |
| 401 | C | A | -0.5958 | |
| 402 | A | A | -1.3450 | |
| 403 | R | A | -3.2593 | |
| 404 | K | A | -3.7183 | |
| 405 | R | A | -3.8049 | |
| 406 | R | A | -3.0482 | |
| 407 | A | A | -1.1023 | |
| 408 | V | A | 0.4007 | |
| 409 | P | A | -0.2479 | |
| 410 | D | A | -0.9981 | |
| 411 | M | A | 0.4778 | |
| 412 | P | A | -0.2777 | |
| 413 | I | A | -0.0040 | |
| 414 | S | A | -0.7575 | |
| 415 | N | A | -2.1298 | |
| 416 | E | A | -2.5835 | |
| 417 | N | A | -1.8920 | |
| 418 | T | A | -1.1510 | |
| 419 | V | A | 0.0000 | |
| 420 | S | A | -0.5173 | |
| 421 | S | A | 0.0000 | |
| 422 | G | A | -0.7551 | |
| 423 | A | A | -0.1339 | |
| 424 | V | A | 0.0000 | |
| 425 | T | A | 0.0584 | |
| 426 | F | A | 0.0000 | |
| 427 | V | A | 1.8856 | |
| 428 | L | A | 2.2579 |
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 | 0.101 | 6.6026 | View | CSV | PDB |
| 4.5 | 0.0428 | 6.6026 | View | CSV | PDB |
| 5.0 | -0.0282 | 6.6026 | View | CSV | PDB |
| 5.5 | -0.1007 | 6.6026 | View | CSV | PDB |
| 6.0 | -0.1633 | 6.6026 | View | CSV | PDB |
| 6.5 | -0.2092 | 6.6026 | View | CSV | PDB |
| 7.0 | -0.239 | 6.6026 | View | CSV | PDB |
| 7.5 | -0.2582 | 6.6026 | View | CSV | PDB |
| 8.0 | -0.2708 | 6.6026 | View | CSV | PDB |
| 8.5 | -0.277 | 6.6026 | View | CSV | PDB |
| 9.0 | -0.275 | 6.6026 | 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