| Chain sequence(s) |
A: MKRLLLCIITCVIVSSCSFAPDYNRPHLELPEVWVSSPETGVPASMQWWKRFNDSTLDILVAEALQHNRDLIAAVARVDYAQAQLGVARSDLFPHFSGNAQATPVWVDHKRVTDGQSPYSANFSASWEIDIWGKIRNAKDAAFSQLMATEAEKEGVFLSIAAQTANAYFLLRSLDLQCSIAERTVKTREDALSIYTAQYQKGFINKLDLTRAKTEVETARTALYQKRIAQENAETALSVLLGRSPRLIMDTAIERGVSMKDLSCIPVIPQGIPSELLERRPDIRQAEYTLKATSANIGVARAAWLPSISLTGLFGIVSPHLSDLLKNPLKTWSYGETGTVPILDFGQVYYNVEAAQAKEREALANYEKTVQNAFKDIHDALIRQYESKNIVNSLERMVKELRIAVHLARTLYDNGYTSYLDVLDAERALFQSELDLASAWSDRLSSIVQVCLALGGSWE
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 globular. Max 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 (00:11:21)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/587f91670dc06b1/tmp/folded.pdb (00:11:21)
[INFO] Main: Simulation completed successfully. (00:15:04)
|
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 | 0.6085 | |
| 2 | K | A | -0.8527 | |
| 3 | R | A | -0.5477 | |
| 4 | L | A | 1.9254 | |
| 5 | L | A | 2.2986 | |
| 6 | L | A | 2.1756 | |
| 7 | C | A | 2.8455 | |
| 8 | I | A | 3.9731 | |
| 9 | I | A | 4.5486 | |
| 10 | T | A | 3.8741 | |
| 11 | C | A | 4.1603 | |
| 12 | V | A | 4.6350 | |
| 13 | I | A | 4.5418 | |
| 14 | V | A | 3.8106 | |
| 15 | S | A | 2.3354 | |
| 16 | S | A | 1.4711 | |
| 17 | C | A | 1.0649 | |
| 18 | S | A | -0.0111 | |
| 19 | F | A | 0.2595 | |
| 20 | A | A | -0.4024 | |
| 21 | P | A | -1.0758 | |
| 22 | D | A | -2.1107 | |
| 23 | Y | A | -1.5985 | |
| 24 | N | A | -2.3468 | |
| 25 | R | A | -2.0953 | |
| 26 | P | A | -1.5691 | |
| 27 | H | A | -1.7925 | |
| 28 | L | A | -1.4500 | |
| 29 | E | A | -1.9812 | |
| 30 | L | A | -0.7178 | |
| 31 | P | A | -0.1543 | |
| 32 | E | A | -0.6144 | |
| 33 | V | A | 1.6743 | |
| 34 | W | A | 1.4747 | |
| 35 | V | A | 1.7508 | |
| 36 | S | A | 0.6085 | |
| 37 | S | A | -0.1395 | |
| 38 | P | A | -0.6646 | |
| 39 | E | A | -1.0883 | |
| 40 | T | A | -0.2999 | |
| 41 | G | A | 0.4184 | |
| 42 | V | A | 1.1424 | |
| 43 | P | A | 0.1998 | |
| 44 | A | A | -0.0199 | |
| 45 | S | A | -0.6092 | |
| 46 | M | A | -0.7056 | |
| 47 | Q | A | -1.3391 | |
| 48 | W | A | 0.0000 | |
| 49 | W | A | 0.0000 | |
| 50 | K | A | -2.0934 | |
| 51 | R | A | -1.0891 | |
| 52 | F | A | 0.0000 | |
| 53 | N | A | -1.9832 | |
| 54 | D | A | 0.0000 | |
| 55 | S | A | -0.3306 | |
| 56 | T | A | -0.2340 | |
| 57 | L | A | 0.0000 | |
| 58 | D | A | -0.3418 | |
| 59 | I | A | 1.4494 | |
| 60 | L | A | 0.0000 | |
| 61 | V | A | 0.0000 | |
| 62 | A | A | 0.1249 | |
| 63 | E | A | -0.2932 | |
| 64 | A | A | 0.0000 | |
| 65 | L | A | -0.4759 | |
| 66 | Q | A | -1.4882 | |
| 67 | H | A | -1.4347 | |
| 68 | N | A | 0.0000 | |
| 69 | R | A | -1.9937 | |
| 70 | D | A | -1.9028 | |
| 71 | L | A | -0.6133 | |
| 72 | I | A | 0.3851 | |
| 73 | A | A | -0.3524 | |
| 74 | A | A | 0.0000 | |
| 75 | V | A | 0.6514 | |
| 76 | A | A | 0.0061 | |
| 77 | R | A | -0.7928 | |
| 78 | V | A | -1.0553 | |
| 79 | D | A | -1.5968 | |
| 80 | Y | A | -0.2430 | |
| 81 | A | A | -0.7666 | |
| 82 | Q | A | -1.3362 | |
| 83 | A | A | -0.7454 | |
| 84 | Q | A | -0.8611 | |
| 85 | L | A | 0.0000 | |
| 86 | G | A | -0.4023 | |
| 87 | V | A | 0.4274 | |
| 88 | A | A | -0.8428 | |
| 89 | R | A | -1.1977 | |
| 90 | S | A | -0.3680 | |
| 91 | D | A | -0.7923 | |
| 92 | L | A | 0.1433 | |
| 93 | F | A | 1.4072 | |
| 94 | P | A | 0.7141 | |
| 95 | H | A | 0.1683 | |
| 96 | F | A | 1.9402 | |
| 97 | S | A | 0.7543 | |
| 98 | G | A | 0.5164 | |
| 99 | N | A | -0.7199 | |
| 100 | A | A | -0.5731 | |
| 101 | Q | A | -1.2538 | |
| 102 | A | A | -0.2684 | |
| 103 | T | A | -0.1484 | |
| 104 | P | A | 0.1538 | |
| 105 | V | A | 1.4770 | |
| 106 | W | A | 1.4698 | |
| 107 | V | A | 1.1303 | |
| 108 | D | A | -1.5391 | |
| 109 | H | A | -1.8947 | |
| 110 | K | A | -1.7803 | |
| 111 | R | A | -0.5563 | |
| 112 | V | A | 0.9899 | |
| 113 | T | A | -0.2725 | |
| 114 | D | A | -2.0328 | |
| 115 | G | A | -1.6306 | |
| 116 | Q | A | -1.2428 | |
| 117 | S | A | 0.0000 | |
| 118 | P | A | -0.1651 | |
| 119 | Y | A | 0.1648 | |
| 120 | S | A | -0.0687 | |
| 121 | A | A | 0.1525 | |
| 122 | N | A | 0.7655 | |
| 123 | F | A | 2.5258 | |
| 124 | S | A | 1.6660 | |
| 125 | A | A | 1.3036 | |
| 126 | S | A | 0.4490 | |
| 127 | W | A | 0.5016 | |
| 128 | E | A | -0.2027 | |
| 129 | I | A | 0.3688 | |
| 130 | D | A | 0.0615 | |
| 131 | I | A | 0.8311 | |
| 132 | W | A | 0.6783 | |
| 133 | G | A | 0.0000 | |
| 134 | K | A | -0.9322 | |
| 135 | I | A | 0.0000 | |
| 136 | R | A | -1.5318 | |
| 137 | N | A | 0.0000 | |
| 138 | A | A | -1.3824 | |
| 139 | K | A | -1.7709 | |
| 140 | D | A | -2.1591 | |
| 141 | A | A | 0.0000 | |
| 142 | A | A | -1.0692 | |
| 143 | F | A | -0.5632 | |
| 144 | S | A | -0.6296 | |
| 145 | Q | A | -1.1750 | |
| 146 | L | A | 0.0000 | |
| 147 | M | A | -0.4868 | |
| 148 | A | A | 0.0000 | |
| 149 | T | A | 0.0000 | |
| 150 | E | A | -1.6656 | |
| 151 | A | A | 0.0000 | |
| 152 | E | A | -1.2404 | |
| 153 | K | A | -0.9688 | |
| 154 | E | A | -0.9893 | |
| 155 | G | A | -0.7810 | |
| 156 | V | A | -0.1889 | |
| 157 | F | A | -0.0813 | |
| 158 | L | A | 0.0000 | |
| 159 | S | A | -0.1447 | |
| 160 | I | A | 0.0000 | |
| 161 | A | A | 0.0000 | |
| 162 | A | A | 0.0000 | |
| 163 | Q | A | -1.1047 | |
| 164 | T | A | 0.0000 | |
| 165 | A | A | 0.0000 | |
| 166 | N | A | -1.3055 | |
| 167 | A | A | 0.0000 | |
| 168 | Y | A | 0.0000 | |
| 169 | F | A | 0.0000 | |
| 170 | L | A | 0.1422 | |
| 171 | L | A | 0.0000 | |
| 172 | R | A | -0.3835 | |
| 173 | S | A | 0.0000 | |
| 174 | L | A | 0.0000 | |
| 175 | D | A | -0.7389 | |
| 176 | L | A | -0.2805 | |
| 177 | Q | A | 0.0000 | |
| 178 | C | A | 0.0000 | |
| 179 | S | A | -1.1670 | |
| 180 | I | A | 0.0000 | |
| 181 | A | A | 0.0000 | |
| 182 | E | A | -2.4411 | |
| 183 | R | A | -2.9364 | |
| 184 | T | A | 0.0000 | |
| 185 | V | A | 0.0000 | |
| 186 | K | A | -3.4165 | |
| 187 | T | A | -2.3150 | |
| 188 | R | A | 0.0000 | |
| 189 | E | A | -2.7012 | |
| 190 | D | A | -2.2181 | |
| 191 | A | A | -0.8525 | |
| 192 | L | A | -0.8502 | |
| 193 | S | A | -0.1420 | |
| 194 | I | A | 1.4854 | |
| 195 | Y | A | 0.0000 | |
| 196 | T | A | -0.1826 | |
| 197 | A | A | 0.1438 | |
| 198 | Q | A | -0.0125 | |
| 199 | Y | A | -0.3888 | |
| 200 | Q | A | -1.8823 | |
| 201 | K | A | -1.7602 | |
| 202 | G | A | -0.9346 | |
| 203 | F | A | 0.9555 | |
| 204 | I | A | -0.0333 | |
| 205 | N | A | -1.2435 | |
| 206 | K | A | -1.7645 | |
| 207 | L | A | -0.1238 | |
| 208 | D | A | -0.7491 | |
| 209 | L | A | -0.7045 | |
| 210 | T | A | -1.1302 | |
| 211 | R | A | -1.2552 | |
| 212 | A | A | 0.0000 | |
| 213 | K | A | -2.2017 | |
| 214 | T | A | -1.8013 | |
| 215 | E | A | 0.0000 | |
| 216 | V | A | 0.0000 | |
| 217 | E | A | -2.5137 | |
| 218 | T | A | -1.3311 | |
| 219 | A | A | 0.0000 | |
| 220 | R | A | -1.5762 | |
| 221 | T | A | -0.8714 | |
| 222 | A | A | -0.8801 | |
| 223 | L | A | 0.0000 | |
| 224 | Y | A | 0.3472 | |
| 225 | Q | A | -0.5974 | |
| 226 | K | A | -1.1718 | |
| 227 | R | A | -1.3214 | |
| 228 | I | A | 0.0217 | |
| 229 | A | A | -0.8512 | |
| 230 | Q | A | -1.5308 | |
| 231 | E | A | -2.4334 | |
| 232 | N | A | -2.0268 | |
| 233 | A | A | 0.0000 | |
| 234 | E | A | -0.9714 | |
| 235 | T | A | -0.3056 | |
| 236 | A | A | -0.0021 | |
| 237 | L | A | 0.0000 | |
| 238 | S | A | 0.0000 | |
| 239 | V | A | 1.5843 | |
| 240 | L | A | 0.2703 | |
| 241 | L | A | 0.0000 | |
| 242 | G | A | -0.3538 | |
| 243 | R | A | 0.0000 | |
| 244 | S | A | -0.4378 | |
| 245 | P | A | -0.6870 | |
| 246 | R | A | -1.8011 | |
| 247 | L | A | -0.4189 | |
| 248 | I | A | 0.1690 | |
| 249 | M | A | -0.1882 | |
| 250 | D | A | -1.5592 | |
| 251 | T | A | -0.8568 | |
| 252 | A | A | -0.8414 | |
| 253 | I | A | 0.0000 | |
| 254 | E | A | -1.9568 | |
| 255 | R | A | -1.5164 | |
| 256 | G | A | -0.8736 | |
| 257 | V | A | -0.5972 | |
| 258 | S | A | -1.1189 | |
| 259 | M | A | 0.0000 | |
| 260 | K | A | -2.4898 | |
| 261 | D | A | -2.6683 | |
| 262 | L | A | 0.0000 | |
| 263 | S | A | -0.9277 | |
| 264 | C | A | -0.2813 | |
| 265 | I | A | 1.0537 | |
| 266 | P | A | 0.3722 | |
| 267 | V | A | 0.0000 | |
| 268 | I | A | 0.2176 | |
| 269 | P | A | 0.0871 | |
| 270 | Q | A | -0.7943 | |
| 271 | G | A | 0.1137 | |
| 272 | I | A | 1.6003 | |
| 273 | P | A | 0.5067 | |
| 274 | S | A | -0.2213 | |
| 275 | E | A | -0.9110 | |
| 276 | L | A | 0.0000 | |
| 277 | L | A | 0.0000 | |
| 278 | E | A | -1.4958 | |
| 279 | R | A | -1.6146 | |
| 280 | R | A | 0.0000 | |
| 281 | P | A | 0.0000 | |
| 282 | D | A | -1.4004 | |
| 283 | I | A | 0.0000 | |
| 284 | R | A | -1.3218 | |
| 285 | Q | A | -1.2688 | |
| 286 | A | A | -1.1891 | |
| 287 | E | A | 0.0000 | |
| 288 | Y | A | -0.3606 | |
| 289 | T | A | -0.6227 | |
| 290 | L | A | 0.0000 | |
| 291 | K | A | -1.3555 | |
| 292 | A | A | -0.9149 | |
| 293 | T | A | 0.0000 | |
| 294 | S | A | 0.0000 | |
| 295 | A | A | 0.0000 | |
| 296 | N | A | -1.5262 | |
| 297 | I | A | 0.0000 | |
| 298 | G | A | 0.0000 | |
| 299 | V | A | -0.4834 | |
| 300 | A | A | -0.3929 | |
| 301 | R | A | -0.2603 | |
| 302 | A | A | 0.0000 | |
| 303 | A | A | 0.3444 | |
| 304 | W | A | 1.4503 | |
| 305 | L | A | 0.9394 | |
| 306 | P | A | 0.8781 | |
| 307 | S | A | 0.1831 | |
| 308 | I | A | -0.0748 | |
| 309 | S | A | -0.4377 | |
| 310 | L | A | -0.0122 | |
| 311 | T | A | 0.1697 | |
| 312 | G | A | 1.4879 | |
| 313 | L | A | 2.1754 | |
| 314 | F | A | 2.3753 | |
| 315 | G | A | 1.2569 | |
| 316 | I | A | 0.9999 | |
| 317 | V | A | 0.6090 | |
| 318 | S | A | 0.0000 | |
| 319 | P | A | -0.3648 | |
| 320 | H | A | -0.1207 | |
| 321 | L | A | 1.0688 | |
| 322 | S | A | -0.0703 | |
| 323 | D | A | -0.6348 | |
| 324 | L | A | 0.0000 | |
| 325 | L | A | 0.6105 | |
| 326 | K | A | -1.4793 | |
| 327 | N | A | -1.6719 | |
| 328 | P | A | -0.2370 | |
| 329 | L | A | 0.5544 | |
| 330 | K | A | -0.4614 | |
| 331 | T | A | 0.6071 | |
| 332 | W | A | 1.8585 | |
| 333 | S | A | 1.3807 | |
| 334 | Y | A | 1.3445 | |
| 335 | G | A | -0.3431 | |
| 336 | E | A | -1.4935 | |
| 337 | T | A | -0.9875 | |
| 338 | G | A | -0.6748 | |
| 339 | T | A | 0.4387 | |
| 340 | V | A | 1.7971 | |
| 341 | P | A | 1.9999 | |
| 342 | I | A | 3.2106 | |
| 343 | L | A | 2.8417 | |
| 344 | D | A | 1.4861 | |
| 345 | F | A | 2.3248 | |
| 346 | G | A | 0.9556 | |
| 347 | Q | A | -0.1668 | |
| 348 | V | A | 0.3059 | |
| 349 | Y | A | 0.7887 | |
| 350 | Y | A | 0.4785 | |
| 351 | N | A | -1.1091 | |
| 352 | V | A | 0.0000 | |
| 353 | E | A | -1.5276 | |
| 354 | A | A | -1.2815 | |
| 355 | A | A | -1.9841 | |
| 356 | Q | A | -2.5487 | |
| 357 | A | A | -2.6083 | |
| 358 | K | A | -3.2119 | |
| 359 | E | A | -3.1853 | |
| 360 | R | A | -3.5972 | |
| 361 | E | A | -3.6712 | |
| 362 | A | A | 0.0000 | |
| 363 | L | A | -2.3879 | |
| 364 | A | A | -2.5447 | |
| 365 | N | A | -2.9951 | |
| 366 | Y | A | 0.0000 | |
| 367 | E | A | -2.6051 | |
| 368 | K | A | -3.3340 | |
| 369 | T | A | -2.6290 | |
| 370 | V | A | 0.0000 | |
| 371 | Q | A | -3.2839 | |
| 372 | N | A | -3.4751 | |
| 373 | A | A | 0.0000 | |
| 374 | F | A | 0.0000 | |
| 375 | K | A | -3.5049 | |
| 376 | D | A | -3.4025 | |
| 377 | I | A | 0.0000 | |
| 378 | H | A | -2.0871 | |
| 379 | D | A | -2.7958 | |
| 380 | A | A | 0.0000 | |
| 381 | L | A | 0.0000 | |
| 382 | I | A | 0.1979 | |
| 383 | R | A | -2.1909 | |
| 384 | Q | A | 0.0000 | |
| 385 | Y | A | -0.5717 | |
| 386 | E | A | -1.4666 | |
| 387 | S | A | 0.0000 | |
| 388 | K | A | -1.8633 | |
| 389 | N | A | -1.2620 | |
| 390 | I | A | 0.1584 | |
| 391 | V | A | 0.0000 | |
| 392 | N | A | -1.3705 | |
| 393 | S | A | -0.9096 | |
| 394 | L | A | -0.8518 | |
| 395 | E | A | -1.7997 | |
| 396 | R | A | -2.9128 | |
| 397 | M | A | -1.6850 | |
| 398 | V | A | 0.0000 | |
| 399 | K | A | -2.8646 | |
| 400 | E | A | -2.5944 | |
| 401 | L | A | -1.2315 | |
| 402 | R | A | -1.1242 | |
| 403 | I | A | 0.3166 | |
| 404 | A | A | -0.3195 | |
| 405 | V | A | 0.0000 | |
| 406 | H | A | -0.0870 | |
| 407 | L | A | 1.1698 | |
| 408 | A | A | 0.0568 | |
| 409 | R | A | -0.6701 | |
| 410 | T | A | -0.2594 | |
| 411 | L | A | 0.3355 | |
| 412 | Y | A | -0.6401 | |
| 413 | D | A | -1.9322 | |
| 414 | N | A | -1.6530 | |
| 415 | G | A | -0.7474 | |
| 416 | Y | A | 0.7198 | |
| 417 | T | A | -0.0163 | |
| 418 | S | A | -0.3169 | |
| 419 | Y | A | 0.0000 | |
| 420 | L | A | -0.5832 | |
| 421 | D | A | -1.8280 | |
| 422 | V | A | 0.0000 | |
| 423 | L | A | 0.0000 | |
| 424 | D | A | -2.3861 | |
| 425 | A | A | -1.3083 | |
| 426 | E | A | 0.0000 | |
| 427 | R | A | -1.8861 | |
| 428 | A | A | -1.1692 | |
| 429 | L | A | -1.0652 | |
| 430 | F | A | -1.1336 | |
| 431 | Q | A | -1.4311 | |
| 432 | S | A | 0.0000 | |
| 433 | E | A | 0.0000 | |
| 434 | L | A | -0.5082 | |
| 435 | D | A | -0.9484 | |
| 436 | L | A | 0.0000 | |
| 437 | A | A | 0.0000 | |
| 438 | S | A | -0.6203 | |
| 439 | A | A | 0.0000 | |
| 440 | W | A | -0.9116 | |
| 441 | S | A | -1.1299 | |
| 442 | D | A | -2.1400 | |
| 443 | R | A | -1.7145 | |
| 444 | L | A | 0.0000 | |
| 445 | S | A | 0.0000 | |
| 446 | S | A | 0.0000 | |
| 447 | I | A | 0.0000 | |
| 448 | V | A | 0.0000 | |
| 449 | Q | A | -1.0359 | |
| 450 | V | A | 0.0000 | |
| 451 | C | A | 0.0000 | |
| 452 | L | A | 0.1443 | |
| 453 | A | A | 0.0000 | |
| 454 | L | A | -0.3810 | |
| 455 | G | A | 0.0000 | |
| 456 | G | A | 0.0000 | |
| 457 | S | A | -0.6615 | |
| 458 | W | A | -1.0204 | |
| 459 | E | A | -1.7816 |
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 globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.0694 | 6.2881 | View | CSV | PDB |
| 4.5 | -0.1377 | 6.2881 | View | CSV | PDB |
| 5.0 | -0.2222 | 6.2881 | View | CSV | PDB |
| 5.5 | -0.3076 | 6.2881 | View | CSV | PDB |
| 6.0 | -0.3786 | 6.2881 | View | CSV | PDB |
| 6.5 | -0.4257 | 6.2881 | View | CSV | PDB |
| 7.0 | -0.4492 | 6.2881 | View | CSV | PDB |
| 7.5 | -0.4564 | 6.2881 | View | CSV | PDB |
| 8.0 | -0.454 | 6.2881 | View | CSV | PDB |
| 8.5 | -0.4434 | 6.2881 | View | CSV | PDB |
| 9.0 | -0.4217 | 6.2881 | 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