| Chain sequence(s) |
A: MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:06:39)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/811c952343605ea/tmp/folded.pdb (00:06:39)
[INFO] Main: Simulation completed successfully. (00:09:19)
|
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 | 1.6779 | |
| 2 | P | A | 1.3088 | |
| 3 | I | A | 2.6591 | |
| 4 | M | A | 2.2164 | |
| 5 | G | A | 1.7792 | |
| 6 | S | A | 1.4667 | |
| 7 | S | A | 1.5020 | |
| 8 | V | A | 2.3167 | |
| 9 | Y | A | 0.0000 | |
| 10 | I | A | 1.4658 | |
| 11 | T | A | 1.4935 | |
| 12 | V | A | 1.7558 | |
| 13 | E | A | 0.0000 | |
| 14 | L | A | 2.3681 | |
| 15 | A | A | 1.8414 | |
| 16 | I | A | 1.9896 | |
| 17 | A | A | 0.0000 | |
| 18 | V | A | 3.4551 | |
| 19 | L | A | 2.8579 | |
| 20 | A | A | 0.0000 | |
| 21 | I | A | 2.9030 | |
| 22 | L | A | 3.0004 | |
| 23 | G | A | 2.0354 | |
| 24 | N | A | 0.0000 | |
| 25 | V | A | 2.0413 | |
| 26 | L | A | 1.5216 | |
| 27 | V | A | 0.0000 | |
| 28 | C | A | 1.2493 | |
| 29 | W | A | 1.4833 | |
| 30 | A | A | 0.0000 | |
| 31 | V | A | 0.0000 | |
| 32 | W | A | 1.4104 | |
| 33 | L | A | 1.4194 | |
| 34 | N | A | -0.1442 | |
| 35 | S | A | -0.8850 | |
| 36 | N | A | -1.7120 | |
| 37 | L | A | 0.0000 | |
| 38 | Q | A | -1.3393 | |
| 39 | N | A | -1.3967 | |
| 40 | V | A | -0.8594 | |
| 41 | T | A | 0.0000 | |
| 42 | N | A | 0.0000 | |
| 43 | Y | A | -0.1731 | |
| 44 | F | A | 0.0000 | |
| 45 | V | A | 0.0000 | |
| 46 | V | A | 0.6407 | |
| 47 | S | A | 0.0000 | |
| 48 | L | A | 0.0000 | |
| 49 | A | A | 0.0000 | |
| 50 | A | A | 0.4342 | |
| 51 | A | A | 0.0000 | |
| 52 | D | A | 0.0000 | |
| 53 | I | A | 1.8242 | |
| 54 | A | A | 1.0761 | |
| 55 | V | A | 0.0000 | |
| 56 | G | A | 0.0000 | |
| 57 | V | A | 2.4859 | |
| 58 | L | A | 1.5972 | |
| 59 | A | A | 0.0000 | |
| 60 | I | A | 0.0000 | |
| 61 | P | A | 1.0821 | |
| 62 | F | A | 1.3148 | |
| 63 | A | A | 0.8434 | |
| 64 | I | A | 0.6518 | |
| 65 | T | A | 0.6003 | |
| 66 | I | A | 0.8043 | |
| 67 | S | A | 0.4614 | |
| 68 | T | A | 0.2833 | |
| 69 | G | A | 0.3682 | |
| 70 | F | A | 0.5681 | |
| 71 | C | A | 0.1244 | |
| 72 | A | A | -0.0629 | |
| 73 | A | A | -0.7254 | |
| 74 | C | A | -0.4343 | |
| 75 | H | A | -0.5329 | |
| 76 | G | A | -0.0888 | |
| 77 | C | A | 0.0000 | |
| 78 | L | A | 0.0000 | |
| 79 | F | A | 1.4452 | |
| 80 | I | A | 1.3088 | |
| 81 | A | A | 0.0000 | |
| 82 | C | A | 0.0000 | |
| 83 | F | A | 1.2321 | |
| 84 | V | A | 0.7909 | |
| 85 | L | A | 0.0000 | |
| 86 | V | A | 0.0000 | |
| 87 | L | A | 0.0000 | |
| 88 | T | A | 0.0000 | |
| 89 | Q | A | 0.0000 | |
| 90 | S | A | 0.0000 | |
| 91 | S | A | 0.0000 | |
| 92 | I | A | 0.0000 | |
| 93 | F | A | 0.8800 | |
| 94 | S | A | 0.0000 | |
| 95 | L | A | 0.0000 | |
| 96 | L | A | 0.8333 | |
| 97 | A | A | 0.6437 | |
| 98 | I | A | 0.0000 | |
| 99 | A | A | 0.0000 | |
| 100 | I | A | 0.9866 | |
| 101 | D | A | 0.0000 | |
| 102 | R | A | 0.0000 | |
| 103 | Y | A | 0.1883 | |
| 104 | I | A | 0.0729 | |
| 105 | A | A | 0.0000 | |
| 106 | I | A | 0.0000 | |
| 107 | R | A | -1.3719 | |
| 108 | I | A | -0.2595 | |
| 109 | P | A | -0.3165 | |
| 110 | L | A | 0.3632 | |
| 111 | R | A | -1.3730 | |
| 112 | Y | A | -0.7561 | |
| 113 | N | A | -1.3472 | |
| 114 | G | A | -1.0597 | |
| 115 | L | A | -0.3361 | |
| 116 | V | A | -0.6694 | |
| 117 | T | A | -1.0623 | |
| 118 | G | A | -1.2082 | |
| 119 | T | A | -1.2958 | |
| 120 | R | A | -1.8258 | |
| 121 | A | A | 0.0000 | |
| 122 | K | A | -1.4030 | |
| 123 | G | A | -0.4253 | |
| 124 | I | A | 1.1170 | |
| 125 | I | A | 1.0981 | |
| 126 | A | A | 1.5045 | |
| 127 | I | A | 3.1963 | |
| 128 | C | A | 2.4469 | |
| 129 | W | A | 2.6035 | |
| 130 | V | A | 3.5814 | |
| 131 | L | A | 2.8761 | |
| 132 | S | A | 0.0000 | |
| 133 | F | A | 2.2538 | |
| 134 | A | A | 1.8046 | |
| 135 | I | A | 1.2888 | |
| 136 | G | A | 0.0000 | |
| 137 | L | A | 1.4479 | |
| 138 | T | A | 0.9956 | |
| 139 | P | A | 0.0000 | |
| 140 | M | A | 1.0078 | |
| 141 | L | A | 1.5483 | |
| 142 | G | A | 0.3224 | |
| 143 | W | A | 0.4126 | |
| 144 | N | A | -0.4762 | |
| 145 | N | A | -1.4877 | |
| 146 | C | A | -1.2374 | |
| 147 | G | A | -1.3768 | |
| 148 | Q | A | -2.3049 | |
| 149 | P | A | -2.5910 | |
| 150 | K | A | -3.5338 | |
| 151 | E | A | -3.9840 | |
| 152 | G | A | -2.8145 | |
| 153 | K | A | -2.9289 | |
| 154 | N | A | 0.0000 | |
| 155 | H | A | -3.0804 | |
| 156 | S | A | -2.0728 | |
| 157 | Q | A | -2.1714 | |
| 158 | G | A | -1.7392 | |
| 159 | C | A | -1.7076 | |
| 160 | G | A | -1.7619 | |
| 161 | E | A | -2.6693 | |
| 162 | G | A | -1.6210 | |
| 163 | Q | A | -1.7175 | |
| 164 | V | A | 0.0000 | |
| 165 | A | A | 0.0000 | |
| 166 | C | A | 0.0000 | |
| 167 | L | A | 0.4117 | |
| 168 | F | A | 0.1233 | |
| 169 | E | A | -0.9598 | |
| 170 | D | A | -1.0433 | |
| 171 | V | A | 0.0000 | |
| 172 | V | A | 0.0000 | |
| 173 | P | A | -0.4489 | |
| 174 | M | A | 0.0853 | |
| 175 | N | A | 0.1804 | |
| 176 | Y | A | 0.0000 | |
| 177 | M | A | 0.0000 | |
| 178 | V | A | 0.0000 | |
| 179 | Y | A | 1.5014 | |
| 180 | F | A | 1.2337 | |
| 181 | N | A | 0.0000 | |
| 182 | F | A | 0.0000 | |
| 183 | F | A | 1.8783 | |
| 184 | A | A | 1.4971 | |
| 185 | C | A | 0.0000 | |
| 186 | V | A | 0.0000 | |
| 187 | L | A | 2.1485 | |
| 188 | V | A | 3.1009 | |
| 189 | P | A | 2.1999 | |
| 190 | L | A | 0.0000 | |
| 191 | L | A | 3.2275 | |
| 192 | L | A | 2.9964 | |
| 193 | M | A | 0.0000 | |
| 194 | L | A | 2.6614 | |
| 195 | G | A | 1.4958 | |
| 196 | V | A | 0.0000 | |
| 197 | Y | A | 0.0000 | |
| 198 | L | A | 1.7545 | |
| 199 | R | A | -0.2869 | |
| 200 | I | A | 0.0000 | |
| 201 | F | A | 0.0488 | |
| 202 | L | A | -0.1796 | |
| 203 | A | A | 0.0000 | |
| 204 | A | A | 0.0000 | |
| 205 | R | A | -3.2342 | |
| 206 | R | A | -3.5047 | |
| 207 | Q | A | -3.0657 | |
| 208 | L | A | -3.0847 | |
| 209 | K | A | -4.1981 | |
| 210 | Q | A | -3.6739 | |
| 211 | M | A | -3.0287 | |
| 212 | E | A | -3.4851 | |
| 213 | S | A | -2.2268 | |
| 214 | Q | A | -2.0303 | |
| 215 | P | A | -0.5176 | |
| 216 | L | A | 0.6974 | |
| 217 | P | A | -0.7722 | |
| 218 | G | A | -1.9396 | |
| 219 | E | A | -3.0328 | |
| 220 | R | A | -3.1458 | |
| 221 | A | A | -2.1082 | |
| 222 | R | A | -2.6811 | |
| 223 | S | A | -2.2961 | |
| 224 | T | A | -1.9090 | |
| 225 | L | A | -1.9251 | |
| 226 | Q | A | -2.3694 | |
| 227 | K | A | -2.1963 | |
| 228 | E | A | -1.6882 | |
| 229 | V | A | -1.3658 | |
| 230 | H | A | -1.4669 | |
| 231 | A | A | -1.0668 | |
| 232 | A | A | 0.0000 | |
| 233 | K | A | -0.8806 | |
| 234 | S | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | A | A | 0.4373 | |
| 237 | I | A | 0.6373 | |
| 238 | I | A | 0.0000 | |
| 239 | V | A | 0.0000 | |
| 240 | G | A | 0.7250 | |
| 241 | L | A | 0.9968 | |
| 242 | F | A | 0.0000 | |
| 243 | A | A | 0.9228 | |
| 244 | L | A | 1.6928 | |
| 245 | C | A | 0.0000 | |
| 246 | W | A | 0.0000 | |
| 247 | L | A | 1.1009 | |
| 248 | P | A | 1.1247 | |
| 249 | L | A | 1.1486 | |
| 250 | H | A | 0.0000 | |
| 251 | I | A | 1.5771 | |
| 252 | I | A | 0.0000 | |
| 253 | N | A | 0.0000 | |
| 254 | C | A | 2.1834 | |
| 255 | F | A | 2.7593 | |
| 256 | T | A | 1.4563 | |
| 257 | F | A | 1.8182 | |
| 258 | F | A | 2.5781 | |
| 259 | C | A | 1.2718 | |
| 260 | P | A | -0.0194 | |
| 261 | D | A | -1.1800 | |
| 262 | C | A | 0.1252 | |
| 263 | S | A | -0.5648 | |
| 264 | H | A | -0.5914 | |
| 265 | A | A | 0.5363 | |
| 266 | P | A | 0.9211 | |
| 267 | L | A | 2.3747 | |
| 268 | W | A | 2.6575 | |
| 269 | L | A | 2.3540 | |
| 270 | M | A | 1.9650 | |
| 271 | Y | A | 2.2332 | |
| 272 | L | A | 2.7675 | |
| 273 | A | A | 0.0000 | |
| 274 | I | A | 1.4432 | |
| 275 | V | A | 1.5210 | |
| 276 | L | A | 1.3907 | |
| 277 | S | A | 0.0000 | |
| 278 | H | A | 0.0000 | |
| 279 | T | A | 0.5468 | |
| 280 | N | A | 0.3915 | |
| 281 | S | A | 0.0000 | |
| 282 | V | A | 0.0000 | |
| 283 | V | A | 0.7276 | |
| 284 | N | A | 0.0000 | |
| 285 | P | A | 0.0000 | |
| 286 | F | A | 1.1321 | |
| 287 | I | A | 1.0031 | |
| 288 | Y | A | 0.0000 | |
| 289 | A | A | -0.4000 | |
| 290 | Y | A | 0.7897 | |
| 291 | R | A | -0.4939 | |
| 292 | I | A | -1.1624 | |
| 293 | R | A | -2.5043 | |
| 294 | E | A | -2.2872 | |
| 295 | F | A | 0.0000 | |
| 296 | R | A | -2.7417 | |
| 297 | Q | A | -3.1279 | |
| 298 | T | A | 0.0000 | |
| 299 | F | A | 0.0000 | |
| 300 | R | A | -3.3003 | |
| 301 | K | A | -3.3196 | |
| 302 | I | A | 0.0000 | |
| 303 | I | A | -0.4256 | |
| 304 | R | A | -2.2114 | |
| 305 | S | A | -2.1992 | |
| 306 | H | A | -0.5163 | |
| 307 | V | A | 1.2842 | |
| 308 | L | A | 0.5112 | |
| 309 | R | A | -2.1039 | |
| 310 | Q | A | -2.9688 | |
| 311 | Q | A | -3.0001 | |
| 312 | E | A | -3.1838 | |
| 313 | P | A | -1.1499 | |
| 314 | F | A | 0.3364 | |
| 315 | K | A | -1.1325 | |
| 316 | A | A | -0.3322 | |
| 317 | A | A | -0.4589 | |
| 318 | G | A | -1.0627 | |
| 319 | T | A | -0.4992 | |
| 320 | S | A | -0.1058 | |
| 321 | A | A | -0.1066 | |
| 322 | R | A | -0.6399 | |
| 323 | V | A | 1.4388 | |
| 324 | L | A | 1.5676 | |
| 325 | A | A | 0.4667 | |
| 326 | A | A | 0.0814 | |
| 327 | H | A | -0.7455 | |
| 328 | G | A | -1.2622 | |
| 329 | S | A | -1.8814 | |
| 330 | D | A | -2.7369 | |
| 331 | G | A | -2.5823 | |
| 332 | E | A | -2.6281 | |
| 333 | Q | A | -1.3038 | |
| 334 | V | A | 0.9400 | |
| 335 | S | A | 0.7801 | |
| 336 | L | A | 1.2523 | |
| 337 | R | A | -0.7733 | |
| 338 | L | A | 0.2673 | |
| 339 | N | A | -1.5087 | |
| 340 | G | A | -1.4820 | |
| 341 | H | A | -1.7343 | |
| 342 | P | A | -1.2733 | |
| 343 | P | A | -0.4144 | |
| 344 | G | A | 0.4767 | |
| 345 | V | A | 2.0824 | |
| 346 | W | A | 1.7296 | |
| 347 | A | A | 0.2877 | |
| 348 | N | A | -1.2855 | |
| 349 | G | A | -1.1627 | |
| 350 | S | A | -0.7617 | |
| 351 | A | A | -0.4844 | |
| 352 | P | A | -0.8056 | |
| 353 | H | A | -1.5916 | |
| 354 | P | A | -2.0506 | |
| 355 | E | A | -3.4829 | |
| 356 | R | A | -3.8625 | |
| 357 | R | A | -3.5489 | |
| 358 | P | A | -2.2658 | |
| 359 | N | A | -1.9484 | |
| 360 | G | A | -0.5909 | |
| 361 | Y | A | 1.1816 | |
| 362 | A | A | 1.2959 | |
| 363 | L | A | 1.9669 | |
| 364 | G | A | 1.4463 | |
| 365 | L | A | 2.4659 | |
| 366 | V | A | 2.2144 | |
| 367 | S | A | 0.6874 | |
| 368 | G | A | -0.4604 | |
| 369 | G | A | -0.8270 | |
| 370 | S | A | -0.7528 | |
| 371 | A | A | -1.0948 | |
| 372 | Q | A | -2.1573 | |
| 373 | E | A | -2.8393 | |
| 374 | S | A | -2.0699 | |
| 375 | Q | A | -2.2735 | |
| 376 | G | A | -1.9114 | |
| 377 | N | A | -1.9214 | |
| 378 | T | A | -0.7076 | |
| 379 | G | A | -0.0677 | |
| 380 | L | A | 0.9733 | |
| 381 | P | A | -0.1068 | |
| 382 | D | A | -0.6876 | |
| 383 | V | A | 0.8968 | |
| 384 | E | A | -0.5080 | |
| 385 | L | A | 0.9360 | |
| 386 | L | A | 1.3821 | |
| 387 | S | A | 0.0058 | |
| 388 | H | A | -1.3844 | |
| 389 | E | A | -1.3377 | |
| 390 | L | A | -0.0660 | |
| 391 | K | A | -1.4770 | |
| 392 | G | A | -0.4413 | |
| 393 | V | A | 1.3004 | |
| 394 | C | A | 0.7388 | |
| 395 | P | A | -0.4466 | |
| 396 | E | A | -1.8058 | |
| 397 | P | A | -1.4123 | |
| 398 | P | A | -0.8839 | |
| 399 | G | A | -0.5242 | |
| 400 | L | A | -0.0616 | |
| 401 | D | A | -2.1041 | |
| 402 | D | A | -2.0922 | |
| 403 | P | A | -0.6289 | |
| 404 | L | A | 0.8175 | |
| 405 | A | A | -0.1988 | |
| 406 | Q | A | -1.7852 | |
| 407 | D | A | -2.5944 | |
| 408 | G | A | -1.6802 | |
| 409 | A | A | -0.4078 | |
| 410 | G | A | 0.2736 | |
| 411 | V | A | 1.4535 | |
| 412 | S | A | 0.5704 |
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 | 0.2493 | 6.8544 | View | CSV | PDB |
| 4.5 | 0.2155 | 6.8046 | View | CSV | PDB |
| 5.0 | 0.1738 | 6.7495 | View | CSV | PDB |
| 5.5 | 0.1343 | 6.6926 | View | CSV | PDB |
| 6.0 | 0.1059 | 6.635 | View | CSV | PDB |
| 6.5 | 0.0939 | 6.5774 | View | CSV | PDB |
| 7.0 | 0.0967 | 6.5201 | View | CSV | PDB |
| 7.5 | 0.1077 | 6.4639 | View | CSV | PDB |
| 8.0 | 0.1218 | 6.4109 | View | CSV | PDB |
| 8.5 | 0.1373 | 6.3661 | View | CSV | PDB |
| 9.0 | 0.1552 | 6.3355 | 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