| Chain sequence(s) |
A: MDPEGFTSGLFRWNPTRALVQAPPPVPPPLQQQPVTPQTAAFGMRLGGLEGLFGPYGIRFYTAAKIAELGFTASTLVGMKDEELEEMMNSLSHIFRWELLVGERYGIKAAVRAERRRLQEEEEEESSRRRHLLLSAAGDSGTHHALDALSQEGLSEEPVQQQDQTDAAGNNGGGGSGYWDAGQGKMKKQQQQRRRKKPMLTSVETDEDVNEGEDDDGMDNGNGGSGLGTERQREHPFIVTEPGEVARGKKNGLDYLFHLYEQCREFLLQVQTIAKDRGEKCPTKVTNQVFRYAKKSGASYINKPKMRHYVHCYALHCLDEEASNALRRAFKERGENVGSWRQACYKPLVNIACRHGWDIDAVFNAHPRLSIWYVPTKLRQLCHLERNNAVAAAAALVGGISCTGSSTSGRGGCGGDDLRF
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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:05:44)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/af6bd848326824e/tmp/folded.pdb (00:05:44)
[INFO] Main: Simulation completed successfully. (00:07:35)
|
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 | 0.1124 | |
| 2 | D | A | -1.8036 | |
| 3 | P | A | -1.8724 | |
| 4 | E | A | -2.2094 | |
| 5 | G | A | -0.6430 | |
| 6 | F | A | 1.1983 | |
| 7 | T | A | 0.5082 | |
| 8 | S | A | 0.5363 | |
| 9 | G | A | 0.6458 | |
| 10 | L | A | 1.8323 | |
| 11 | F | A | 1.8170 | |
| 12 | R | A | -0.3302 | |
| 13 | W | A | 0.2683 | |
| 14 | N | A | -1.3138 | |
| 15 | P | A | -1.1855 | |
| 16 | T | A | -1.1121 | |
| 17 | R | A | -1.4381 | |
| 18 | A | A | 0.1761 | |
| 19 | L | A | 1.6664 | |
| 20 | V | A | 1.7579 | |
| 21 | Q | A | -0.0122 | |
| 22 | A | A | -0.1899 | |
| 23 | P | A | -0.4643 | |
| 24 | P | A | -0.1015 | |
| 25 | P | A | 0.3396 | |
| 26 | V | A | 1.3531 | |
| 27 | P | A | 0.4865 | |
| 28 | P | A | 0.0888 | |
| 29 | P | A | 0.1105 | |
| 30 | L | A | 0.3472 | |
| 31 | Q | A | -1.4437 | |
| 32 | Q | A | -1.8643 | |
| 33 | Q | A | -1.5994 | |
| 34 | P | A | -0.4395 | |
| 35 | V | A | 0.9363 | |
| 36 | T | A | 0.0618 | |
| 37 | P | A | -0.3571 | |
| 38 | Q | A | -0.9096 | |
| 39 | T | A | -0.0891 | |
| 40 | A | A | -0.1365 | |
| 41 | A | A | 0.0008 | |
| 42 | F | A | 0.1346 | |
| 43 | G | A | -0.3578 | |
| 44 | M | A | 0.1031 | |
| 45 | R | A | -1.2995 | |
| 46 | L | A | 0.0000 | |
| 47 | G | A | -0.9685 | |
| 48 | G | A | -0.7375 | |
| 49 | L | A | 0.0000 | |
| 50 | E | A | -1.0526 | |
| 51 | G | A | -1.0478 | |
| 52 | L | A | 0.0000 | |
| 53 | F | A | 0.0000 | |
| 54 | G | A | -0.7619 | |
| 55 | P | A | -0.5707 | |
| 56 | Y | A | -0.1449 | |
| 57 | G | A | -0.1715 | |
| 58 | I | A | 0.3491 | |
| 59 | R | A | 0.6534 | |
| 60 | F | A | 1.8213 | |
| 61 | Y | A | 1.8782 | |
| 62 | T | A | 0.0000 | |
| 63 | A | A | 0.0000 | |
| 64 | A | A | -0.1230 | |
| 65 | K | A | -0.3408 | |
| 66 | I | A | 0.0000 | |
| 67 | A | A | -1.2127 | |
| 68 | E | A | -1.8726 | |
| 69 | L | A | -0.6200 | |
| 70 | G | A | -0.7594 | |
| 71 | F | A | -0.2464 | |
| 72 | T | A | -0.3504 | |
| 73 | A | A | -0.3861 | |
| 74 | S | A | -0.3284 | |
| 75 | T | A | -0.1802 | |
| 76 | L | A | 0.0000 | |
| 77 | V | A | -0.8019 | |
| 78 | G | A | -0.9262 | |
| 79 | M | A | -1.6801 | |
| 80 | K | A | -3.3678 | |
| 81 | D | A | -3.2485 | |
| 82 | E | A | -3.9773 | |
| 83 | E | A | -3.6409 | |
| 84 | L | A | 0.0000 | |
| 85 | E | A | -3.5193 | |
| 86 | E | A | -3.6346 | |
| 87 | M | A | 0.0000 | |
| 88 | M | A | 0.0000 | |
| 89 | N | A | -1.6655 | |
| 90 | S | A | -0.6784 | |
| 91 | L | A | 0.0000 | |
| 92 | S | A | -1.1806 | |
| 93 | H | A | -0.7088 | |
| 94 | I | A | 1.4099 | |
| 95 | F | A | 0.5730 | |
| 96 | R | A | -1.4826 | |
| 97 | W | A | -1.0912 | |
| 98 | E | A | -1.5771 | |
| 99 | L | A | -0.0624 | |
| 100 | L | A | 1.4848 | |
| 101 | V | A | 2.1389 | |
| 102 | G | A | 1.1736 | |
| 103 | E | A | 0.0000 | |
| 104 | R | A | 0.6583 | |
| 105 | Y | A | 1.3217 | |
| 106 | G | A | 0.0000 | |
| 107 | I | A | 0.0000 | |
| 108 | K | A | -0.9623 | |
| 109 | A | A | -0.2791 | |
| 110 | A | A | 0.0000 | |
| 111 | V | A | 0.0000 | |
| 112 | R | A | -2.1078 | |
| 113 | A | A | -1.6482 | |
| 114 | E | A | -1.8687 | |
| 115 | R | A | -2.4904 | |
| 116 | R | A | -3.8017 | |
| 117 | R | A | -3.8353 | |
| 118 | L | A | -3.2192 | |
| 119 | Q | A | -4.8972 | |
| 120 | E | A | -5.8158 | |
| 121 | E | A | -5.7414 | |
| 122 | E | A | -5.9678 | |
| 123 | E | A | -6.0948 | |
| 124 | E | A | -6.1720 | |
| 125 | E | A | -6.2887 | |
| 126 | S | A | -4.8767 | |
| 127 | S | A | -4.3005 | |
| 128 | R | A | -4.4965 | |
| 129 | R | A | -3.8004 | |
| 130 | R | A | -2.9278 | |
| 131 | H | A | -1.6544 | |
| 132 | L | A | 0.5208 | |
| 133 | L | A | 1.2433 | |
| 134 | L | A | 1.3396 | |
| 135 | S | A | 0.4509 | |
| 136 | A | A | 0.5383 | |
| 137 | A | A | 0.3728 | |
| 138 | G | A | -0.9380 | |
| 139 | D | A | -2.2384 | |
| 140 | S | A | -1.4478 | |
| 141 | G | A | -1.3027 | |
| 142 | T | A | -1.2657 | |
| 143 | H | A | -1.3986 | |
| 144 | H | A | -1.2389 | |
| 145 | A | A | -0.3224 | |
| 146 | L | A | 0.4840 | |
| 147 | D | A | -0.6984 | |
| 148 | A | A | 0.2011 | |
| 149 | L | A | 0.6530 | |
| 150 | S | A | -0.8310 | |
| 151 | Q | A | -1.8193 | |
| 152 | E | A | -2.1849 | |
| 153 | G | A | -1.0499 | |
| 154 | L | A | 0.2462 | |
| 155 | S | A | -0.9046 | |
| 156 | E | A | -2.5735 | |
| 157 | E | A | -2.6567 | |
| 158 | P | A | -1.2125 | |
| 159 | V | A | 0.2985 | |
| 160 | Q | A | -1.7463 | |
| 161 | Q | A | -2.4550 | |
| 162 | Q | A | -3.1754 | |
| 163 | D | A | -3.4933 | |
| 164 | Q | A | -2.7446 | |
| 165 | T | A | -1.9487 | |
| 166 | D | A | -2.0371 | |
| 167 | A | A | -0.9002 | |
| 168 | A | A | -0.8187 | |
| 169 | G | A | -1.3748 | |
| 170 | N | A | -2.2710 | |
| 171 | N | A | -2.3957 | |
| 172 | G | A | -1.7956 | |
| 173 | G | A | -1.2967 | |
| 174 | G | A | -1.1124 | |
| 175 | G | A | -0.8864 | |
| 176 | S | A | -0.4894 | |
| 177 | G | A | 0.1586 | |
| 178 | Y | A | 1.1335 | |
| 179 | W | A | 0.7171 | |
| 180 | D | A | -1.0406 | |
| 181 | A | A | -1.1684 | |
| 182 | G | A | -1.3742 | |
| 183 | Q | A | -2.1115 | |
| 184 | G | A | -1.7475 | |
| 185 | K | A | -2.0473 | |
| 186 | M | A | -1.2435 | |
| 187 | K | A | -2.7794 | |
| 188 | K | A | -3.2910 | |
| 189 | Q | A | -3.4747 | |
| 190 | Q | A | -3.4107 | |
| 191 | Q | A | -3.6073 | |
| 192 | Q | A | -3.8301 | |
| 193 | R | A | -4.2594 | |
| 194 | R | A | -4.6294 | |
| 195 | R | A | -4.5172 | |
| 196 | K | A | -3.9735 | |
| 197 | K | A | -3.0936 | |
| 198 | P | A | -0.6130 | |
| 199 | M | A | 1.3349 | |
| 200 | L | A | 1.9294 | |
| 201 | T | A | 1.2725 | |
| 202 | S | A | 0.6181 | |
| 203 | V | A | 0.7397 | |
| 204 | E | A | -1.4364 | |
| 205 | T | A | -1.8634 | |
| 206 | D | A | -3.2885 | |
| 207 | E | A | -3.3462 | |
| 208 | D | A | -2.8411 | |
| 209 | V | A | -0.8617 | |
| 210 | N | A | -2.3565 | |
| 211 | E | A | -2.7966 | |
| 212 | G | A | -3.0020 | |
| 213 | E | A | -4.1984 | |
| 214 | D | A | -4.3329 | |
| 215 | D | A | -3.9993 | |
| 216 | D | A | -3.5232 | |
| 217 | G | A | -2.2021 | |
| 218 | M | A | -1.2256 | |
| 219 | D | A | -2.4845 | |
| 220 | N | A | -2.4412 | |
| 221 | G | A | -2.1953 | |
| 222 | N | A | -2.3245 | |
| 223 | G | A | -1.6683 | |
| 224 | G | A | -1.2510 | |
| 225 | S | A | -0.6268 | |
| 226 | G | A | -0.0960 | |
| 227 | L | A | 0.7655 | |
| 228 | G | A | -0.8181 | |
| 229 | T | A | -1.5940 | |
| 230 | E | A | -3.3313 | |
| 231 | R | A | -4.0141 | |
| 232 | Q | A | -3.7427 | |
| 233 | R | A | -3.5784 | |
| 234 | E | A | -2.5795 | |
| 235 | H | A | -2.1997 | |
| 236 | P | A | -1.2654 | |
| 237 | F | A | -0.6043 | |
| 238 | I | A | -0.6927 | |
| 239 | V | A | 0.0000 | |
| 240 | T | A | 0.0000 | |
| 241 | E | A | -1.7968 | |
| 242 | P | A | -1.2948 | |
| 243 | G | A | -0.6086 | |
| 244 | E | A | -0.4474 | |
| 245 | V | A | 0.6113 | |
| 246 | A | A | -0.8925 | |
| 247 | R | A | -2.2769 | |
| 248 | G | A | -2.3201 | |
| 249 | K | A | -2.9945 | |
| 250 | K | A | -2.3349 | |
| 251 | N | A | -1.0673 | |
| 252 | G | A | 0.0000 | |
| 253 | L | A | 0.0000 | |
| 254 | D | A | -0.7168 | |
| 255 | Y | A | -0.2068 | |
| 256 | L | A | 0.0000 | |
| 257 | F | A | 0.0000 | |
| 258 | H | A | -1.5880 | |
| 259 | L | A | 0.0000 | |
| 260 | Y | A | 0.0000 | |
| 261 | E | A | -2.4737 | |
| 262 | Q | A | -1.8158 | |
| 263 | C | A | 0.0000 | |
| 264 | R | A | -1.8550 | |
| 265 | E | A | -2.1871 | |
| 266 | F | A | -1.2953 | |
| 267 | L | A | 0.0000 | |
| 268 | L | A | -0.1511 | |
| 269 | Q | A | -0.6292 | |
| 270 | V | A | 0.0000 | |
| 271 | Q | A | -1.3926 | |
| 272 | T | A | -1.0971 | |
| 273 | I | A | -1.3917 | |
| 274 | A | A | -2.9126 | |
| 275 | K | A | -3.9517 | |
| 276 | D | A | -3.7428 | |
| 277 | R | A | -4.0906 | |
| 278 | G | A | -3.6059 | |
| 279 | E | A | -4.0654 | |
| 280 | K | A | -3.1245 | |
| 281 | C | A | -1.8730 | |
| 282 | P | A | -0.9593 | |
| 283 | T | A | -0.3136 | |
| 284 | K | A | -0.3068 | |
| 285 | V | A | 0.0000 | |
| 286 | T | A | -1.2054 | |
| 287 | N | A | -2.1813 | |
| 288 | Q | A | -2.1714 | |
| 289 | V | A | 0.0000 | |
| 290 | F | A | 0.0000 | |
| 291 | R | A | -3.3489 | |
| 292 | Y | A | -2.1992 | |
| 293 | A | A | 0.0000 | |
| 294 | K | A | -2.7934 | |
| 295 | K | A | -2.8507 | |
| 296 | S | A | -1.9251 | |
| 297 | G | A | -1.3893 | |
| 298 | A | A | 0.0000 | |
| 299 | S | A | -1.6390 | |
| 300 | Y | A | -0.9222 | |
| 301 | I | A | 0.0000 | |
| 302 | N | A | -1.6180 | |
| 303 | K | A | -2.1527 | |
| 304 | P | A | -1.4427 | |
| 305 | K | A | -1.2443 | |
| 306 | M | A | 0.0000 | |
| 307 | R | A | -1.4235 | |
| 308 | H | A | -1.5647 | |
| 309 | Y | A | -0.7773 | |
| 310 | V | A | 0.0000 | |
| 311 | H | A | 0.0000 | |
| 312 | C | A | 0.0000 | |
| 313 | Y | A | 0.0000 | |
| 314 | A | A | 0.0000 | |
| 315 | L | A | 0.0000 | |
| 316 | H | A | -1.2767 | |
| 317 | C | A | -0.8782 | |
| 318 | L | A | -0.6740 | |
| 319 | D | A | -1.9380 | |
| 320 | E | A | -2.9757 | |
| 321 | E | A | -2.8855 | |
| 322 | A | A | -1.7856 | |
| 323 | S | A | 0.0000 | |
| 324 | N | A | -2.0226 | |
| 325 | A | A | -1.4703 | |
| 326 | L | A | -1.1862 | |
| 327 | R | A | 0.0000 | |
| 328 | R | A | -3.0031 | |
| 329 | A | A | -2.2124 | |
| 330 | F | A | -2.4409 | |
| 331 | K | A | -3.1612 | |
| 332 | E | A | -3.7371 | |
| 333 | R | A | -3.6571 | |
| 334 | G | A | -2.7721 | |
| 335 | E | A | -2.3917 | |
| 336 | N | A | -1.9578 | |
| 337 | V | A | -1.0463 | |
| 338 | G | A | -1.2851 | |
| 339 | S | A | -1.2535 | |
| 340 | W | A | 0.0000 | |
| 341 | R | A | -1.3061 | |
| 342 | Q | A | -1.7468 | |
| 343 | A | A | -1.1741 | |
| 344 | C | A | 0.0000 | |
| 345 | Y | A | 0.0000 | |
| 346 | K | A | -1.9515 | |
| 347 | P | A | -0.9188 | |
| 348 | L | A | 0.0000 | |
| 349 | V | A | 0.0000 | |
| 350 | N | A | -1.2768 | |
| 351 | I | A | -1.1223 | |
| 352 | A | A | 0.0000 | |
| 353 | C | A | -1.4816 | |
| 354 | R | A | -2.3896 | |
| 355 | H | A | -2.3126 | |
| 356 | G | A | -1.7055 | |
| 357 | W | A | -1.7454 | |
| 358 | D | A | -2.1233 | |
| 359 | I | A | 0.0000 | |
| 360 | D | A | -1.4485 | |
| 361 | A | A | -1.3723 | |
| 362 | V | A | 0.0000 | |
| 363 | F | A | 0.0000 | |
| 364 | N | A | -1.5558 | |
| 365 | A | A | -0.8787 | |
| 366 | H | A | -0.8363 | |
| 367 | P | A | -0.9731 | |
| 368 | R | A | -1.3632 | |
| 369 | L | A | 0.0000 | |
| 370 | S | A | -0.9739 | |
| 371 | I | A | 0.0000 | |
| 372 | W | A | 0.0000 | |
| 373 | Y | A | 0.5412 | |
| 374 | V | A | -0.1121 | |
| 375 | P | A | 0.0000 | |
| 376 | T | A | -0.9323 | |
| 377 | K | A | -1.7753 | |
| 378 | L | A | 0.0000 | |
| 379 | R | A | -1.5493 | |
| 380 | Q | A | -1.6676 | |
| 381 | L | A | -1.2835 | |
| 382 | C | A | 0.0000 | |
| 383 | H | A | -1.6679 | |
| 384 | L | A | -0.9515 | |
| 385 | E | A | -1.7558 | |
| 386 | R | A | -1.7148 | |
| 387 | N | A | -1.6563 | |
| 388 | N | A | -1.6993 | |
| 389 | A | A | -0.4786 | |
| 390 | V | A | 0.8532 | |
| 391 | A | A | 0.1953 | |
| 392 | A | A | 0.6723 | |
| 393 | A | A | 1.3484 | |
| 394 | A | A | 1.4218 | |
| 395 | A | A | 1.6576 | |
| 396 | L | A | 2.7807 | |
| 397 | V | A | 2.7694 | |
| 398 | G | A | 1.3615 | |
| 399 | G | A | 1.4739 | |
| 400 | I | A | 2.5646 | |
| 401 | S | A | 1.2088 | |
| 402 | C | A | 0.8372 | |
| 403 | T | A | 0.2755 | |
| 404 | G | A | -0.2814 | |
| 405 | S | A | -0.5325 | |
| 406 | S | A | -0.5682 | |
| 407 | T | A | -0.7207 | |
| 408 | S | A | -1.0446 | |
| 409 | G | A | -1.6781 | |
| 410 | R | A | -2.3745 | |
| 411 | G | A | -1.5852 | |
| 412 | G | A | -0.9253 | |
| 413 | C | A | -0.1203 | |
| 414 | G | A | -0.8869 | |
| 415 | G | A | -1.8891 | |
| 416 | D | A | -2.7731 | |
| 417 | D | A | -2.4811 | |
| 418 | L | A | -0.1985 | |
| 419 | R | A | -0.4198 | |
| 420 | F | A | 1.3227 |
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 | -0.7836 | 4.5624 | View | CSV | PDB |
| 4.5 | -0.8736 | 4.5624 | View | CSV | PDB |
| 5.0 | -0.9872 | 4.5624 | View | CSV | PDB |
| 5.5 | -1.1028 | 4.5624 | View | CSV | PDB |
| 6.0 | -1.2019 | 4.5624 | View | CSV | PDB |
| 6.5 | -1.2724 | 4.5624 | View | CSV | PDB |
| 7.0 | -1.3101 | 4.5624 | View | CSV | PDB |
| 7.5 | -1.3223 | 4.5624 | View | CSV | PDB |
| 8.0 | -1.3202 | 4.5624 | View | CSV | PDB |
| 8.5 | -1.3086 | 4.5624 | View | CSV | PDB |
| 9.0 | -1.2874 | 4.5624 | 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