| Chain sequence(s) | MGSSHLLNKGLPLGVRPPIMNGPMHPRPLVALLDGRDCTVEMPILKDVATVAFCDAQSTQEIHEKVLNEAVGALMYHTITLTREDLEKFKALRIIVRIGSGFDNIDIKSAGDLGIAVCNVPAASVEETADSTLCHILNLYRRTTWLHQALREGTRVQSVEQIREVASGAARIRGETLGIIGLGRVGQAVALRAKAFGFNVLFYDPYLSDGIERALGLQRVSTLQDLLFHSDCVTLHCGLNEHNHHLINDFTVKQMRQGAFLVNTARGGLVDEKALAQALKEGRIRGAALDVHESEPFSFSQGPLKDAPNLICTPHAAWYSEQASIEMREEAAREIRRAITGRIPDSLKNCVNKDHLTAATHWASMDPAVVHPELNGAAYSRYPPGVVSVAPTGIPAAVEGIVPSAMSLSHGLPPVAHPPHAPSPGQTVKPEADRDHTSDQL input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:03)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:03)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:07)
[INFO] FoldX: Starting FoldX energy minimization (00:00:07)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:46)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/758dfb832b1282/tmp/folded.pdb (00:11:46)
[INFO] Main: Simulation completed successfully. (00:18:20)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 0.7872 | |
| 2 | G | A | -0.1120 | |
| 3 | S | A | -0.3947 | |
| 4 | S | A | -0.5619 | |
| 5 | H | A | -0.1637 | |
| 6 | L | A | 1.2157 | |
| 7 | L | A | 0.9448 | |
| 8 | N | A | -0.9842 | |
| 9 | K | A | -1.6093 | |
| 10 | G | A | -0.5373 | |
| 11 | L | A | 0.9784 | |
| 12 | P | A | 1.0558 | |
| 13 | L | A | 1.7933 | |
| 14 | G | A | 1.0823 | |
| 15 | V | A | 1.3447 | |
| 16 | R | A | -0.0973 | |
| 17 | P | A | 0.2241 | |
| 18 | P | A | 0.7302 | |
| 19 | I | A | 1.7655 | |
| 20 | M | A | 1.1067 | |
| 21 | N | A | -0.4304 | |
| 22 | G | A | -0.3128 | |
| 23 | P | A | -0.2993 | |
| 24 | M | A | -0.1555 | |
| 25 | H | A | -1.0466 | |
| 26 | P | A | -1.3939 | |
| 27 | R | A | -2.4234 | |
| 28 | P | A | -1.2473 | |
| 29 | L | A | 0.0000 | |
| 30 | V | A | 0.0000 | |
| 31 | A | A | 0.0000 | |
| 32 | L | A | 0.0000 | |
| 33 | L | A | 0.0000 | |
| 34 | D | A | -1.5510 | |
| 35 | G | A | -1.6670 | |
| 36 | R | A | -2.3976 | |
| 37 | D | A | -1.5944 | |
| 38 | C | A | -0.3275 | |
| 39 | T | A | -0.2348 | |
| 40 | V | A | 0.0926 | |
| 41 | E | A | 0.0000 | |
| 42 | M | A | -0.4341 | |
| 43 | P | A | -0.6524 | |
| 44 | I | A | -0.6875 | |
| 45 | L | A | 0.0000 | |
| 46 | K | A | -2.5385 | |
| 47 | D | A | -2.7112 | |
| 48 | V | A | -1.4977 | |
| 49 | A | A | 0.0000 | |
| 50 | T | A | -1.2050 | |
| 51 | V | A | 0.0000 | |
| 52 | A | A | 0.3483 | |
| 53 | F | A | 0.4541 | |
| 54 | C | A | -1.1707 | |
| 55 | D | A | -2.6648 | |
| 56 | A | A | 0.0000 | |
| 57 | Q | A | -2.2772 | |
| 58 | S | A | -1.8658 | |
| 59 | T | A | 0.0000 | |
| 60 | Q | A | -2.7615 | |
| 61 | E | A | -3.4182 | |
| 62 | I | A | 0.0000 | |
| 63 | H | A | -2.9941 | |
| 64 | E | A | -3.8934 | |
| 65 | K | A | -3.4337 | |
| 66 | V | A | 0.0000 | |
| 67 | L | A | -2.9972 | |
| 68 | N | A | -3.8081 | |
| 69 | E | A | -3.2660 | |
| 70 | A | A | 0.0000 | |
| 71 | V | A | -0.8514 | |
| 72 | G | A | 0.0000 | |
| 73 | A | A | 0.0000 | |
| 74 | L | A | 0.0000 | |
| 75 | M | A | 0.0000 | |
| 76 | Y | A | 0.0242 | |
| 77 | H | A | -0.5522 | |
| 78 | T | A | -0.7487 | |
| 79 | I | A | 0.0000 | |
| 80 | T | A | -0.5369 | |
| 81 | L | A | 0.0000 | |
| 82 | T | A | -1.5152 | |
| 83 | R | A | -2.7479 | |
| 84 | E | A | -3.0983 | |
| 85 | D | A | -2.3663 | |
| 86 | L | A | 0.0000 | |
| 87 | E | A | -2.9191 | |
| 88 | K | A | -3.1749 | |
| 89 | F | A | 0.0000 | |
| 90 | K | A | -3.2630 | |
| 91 | A | A | -2.0263 | |
| 92 | L | A | 0.0000 | |
| 93 | R | A | -0.8114 | |
| 94 | I | A | 0.0000 | |
| 95 | I | A | 0.0000 | |
| 96 | V | A | 0.0000 | |
| 97 | R | A | 0.0000 | |
| 98 | I | A | 0.0000 | |
| 99 | G | A | 0.0000 | |
| 100 | S | A | -0.1958 | |
| 101 | G | A | -0.2290 | |
| 102 | F | A | 0.0227 | |
| 103 | D | A | -1.0841 | |
| 104 | N | A | -0.4344 | |
| 105 | I | A | 0.0000 | |
| 106 | D | A | -1.5035 | |
| 107 | I | A | -1.0304 | |
| 108 | K | A | -2.1952 | |
| 109 | S | A | 0.0000 | |
| 110 | A | A | 0.0000 | |
| 111 | G | A | 0.0000 | |
| 112 | D | A | -1.5058 | |
| 113 | L | A | -1.0468 | |
| 114 | G | A | -0.6323 | |
| 115 | I | A | 0.0000 | |
| 116 | A | A | 0.0000 | |
| 117 | V | A | 0.0000 | |
| 118 | C | A | 0.0000 | |
| 119 | N | A | 0.0000 | |
| 120 | V | A | 0.0000 | |
| 121 | P | A | -0.3393 | |
| 122 | A | A | -0.6297 | |
| 123 | A | A | -0.5827 | |
| 124 | S | A | -0.8686 | |
| 125 | V | A | -1.2985 | |
| 126 | E | A | -2.4247 | |
| 127 | E | A | -1.3923 | |
| 128 | T | A | -0.8657 | |
| 129 | A | A | 0.0000 | |
| 130 | D | A | -1.6646 | |
| 131 | S | A | -0.5476 | |
| 132 | T | A | 0.0000 | |
| 133 | L | A | 0.0000 | |
| 134 | C | A | 0.3942 | |
| 135 | H | A | 0.0000 | |
| 136 | I | A | 0.0000 | |
| 137 | L | A | 0.0784 | |
| 138 | N | A | -0.4696 | |
| 139 | L | A | 0.0000 | |
| 140 | Y | A | 0.0000 | |
| 141 | R | A | -1.9911 | |
| 142 | R | A | -1.2712 | |
| 143 | T | A | -0.9046 | |
| 144 | T | A | -0.8044 | |
| 145 | W | A | -0.7674 | |
| 146 | L | A | -0.6296 | |
| 147 | H | A | -1.5697 | |
| 148 | Q | A | -2.0466 | |
| 149 | A | A | -1.4654 | |
| 150 | L | A | -1.1536 | |
| 151 | R | A | -2.7753 | |
| 152 | E | A | -3.0681 | |
| 153 | G | A | -2.0484 | |
| 154 | T | A | -1.7444 | |
| 155 | R | A | -1.8654 | |
| 156 | V | A | -0.9676 | |
| 157 | Q | A | -1.1790 | |
| 158 | S | A | -0.7486 | |
| 159 | V | A | 0.3285 | |
| 160 | E | A | -1.9500 | |
| 161 | Q | A | -1.7765 | |
| 162 | I | A | -0.3579 | |
| 163 | R | A | -2.3047 | |
| 164 | E | A | -2.5481 | |
| 165 | V | A | -0.9924 | |
| 166 | A | A | -1.2703 | |
| 167 | S | A | -1.4739 | |
| 168 | G | A | -1.4253 | |
| 169 | A | A | -1.3549 | |
| 170 | A | A | -1.5667 | |
| 171 | R | A | -2.5690 | |
| 172 | I | A | -1.8816 | |
| 173 | R | A | -2.6490 | |
| 174 | G | A | -2.0263 | |
| 175 | E | A | -1.7677 | |
| 176 | T | A | -1.2661 | |
| 177 | L | A | 0.0000 | |
| 178 | G | A | 0.0000 | |
| 179 | I | A | 0.0000 | |
| 180 | I | A | 0.0000 | |
| 181 | G | A | 0.0000 | |
| 182 | L | A | 0.0000 | |
| 183 | G | A | -0.9112 | |
| 184 | R | A | -2.0795 | |
| 185 | V | A | -1.1329 | |
| 186 | G | A | 0.0000 | |
| 187 | Q | A | -0.6815 | |
| 188 | A | A | -0.8565 | |
| 189 | V | A | 0.0000 | |
| 190 | A | A | 0.0000 | |
| 191 | L | A | 0.8223 | |
| 192 | R | A | -0.0663 | |
| 193 | A | A | 0.0000 | |
| 194 | K | A | -0.7373 | |
| 195 | A | A | 0.0868 | |
| 196 | F | A | 0.1003 | |
| 197 | G | A | -1.2802 | |
| 198 | F | A | 0.0000 | |
| 199 | N | A | -2.0085 | |
| 200 | V | A | 0.0000 | |
| 201 | L | A | 0.0000 | |
| 202 | F | A | 0.0000 | |
| 203 | Y | A | -0.0161 | |
| 204 | D | A | 0.0000 | |
| 205 | P | A | 0.3416 | |
| 206 | Y | A | 1.1736 | |
| 207 | L | A | 0.5243 | |
| 208 | S | A | -0.5804 | |
| 209 | D | A | -1.9806 | |
| 210 | G | A | -1.5426 | |
| 211 | I | A | -1.0419 | |
| 212 | E | A | -1.7181 | |
| 213 | R | A | -2.3699 | |
| 214 | A | A | -0.9456 | |
| 215 | L | A | -0.3791 | |
| 216 | G | A | -1.1360 | |
| 217 | L | A | -1.2656 | |
| 218 | Q | A | -1.7400 | |
| 219 | R | A | -1.3398 | |
| 220 | V | A | -0.6195 | |
| 221 | S | A | -0.3969 | |
| 222 | T | A | -0.4729 | |
| 223 | L | A | -0.1682 | |
| 224 | Q | A | -0.8574 | |
| 225 | D | A | -0.6885 | |
| 226 | L | A | 0.0000 | |
| 227 | L | A | 0.0000 | |
| 228 | F | A | 0.0052 | |
| 229 | H | A | -0.5660 | |
| 230 | S | A | 0.0000 | |
| 231 | D | A | -1.0114 | |
| 232 | C | A | 0.0000 | |
| 233 | V | A | 0.0000 | |
| 234 | T | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | H | A | -0.4383 | |
| 237 | C | A | -0.4215 | |
| 238 | G | A | -0.7232 | |
| 239 | L | A | -1.1834 | |
| 240 | N | A | -2.1412 | |
| 241 | E | A | -2.8763 | |
| 242 | H | A | -2.2731 | |
| 243 | N | A | 0.0000 | |
| 244 | H | A | -2.0016 | |
| 245 | H | A | -1.2686 | |
| 246 | L | A | -0.4360 | |
| 247 | I | A | 0.0000 | |
| 248 | N | A | -1.3099 | |
| 249 | D | A | -1.8532 | |
| 250 | F | A | 0.4750 | |
| 251 | T | A | -0.2126 | |
| 252 | V | A | 0.0000 | |
| 253 | K | A | -1.7200 | |
| 254 | Q | A | -0.9222 | |
| 255 | M | A | 0.0000 | |
| 256 | R | A | -1.5589 | |
| 257 | Q | A | -2.0709 | |
| 258 | G | A | -1.7670 | |
| 259 | A | A | 0.0000 | |
| 260 | F | A | 0.0000 | |
| 261 | L | A | 0.0000 | |
| 262 | V | A | 0.0000 | |
| 263 | N | A | 0.0000 | |
| 264 | T | A | 0.0000 | |
| 265 | A | A | -0.1899 | |
| 266 | R | A | -0.6783 | |
| 267 | G | A | 0.0000 | |
| 268 | G | A | -0.9605 | |
| 269 | L | A | 0.0000 | |
| 270 | V | A | 0.0000 | |
| 271 | D | A | -1.7202 | |
| 272 | E | A | 0.0000 | |
| 273 | K | A | -2.4470 | |
| 274 | A | A | -2.0827 | |
| 275 | L | A | 0.0000 | |
| 276 | A | A | 0.0000 | |
| 277 | Q | A | -2.9898 | |
| 278 | A | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | K | A | -3.5451 | |
| 281 | E | A | -3.2825 | |
| 282 | G | A | -2.7460 | |
| 283 | R | A | -2.6314 | |
| 284 | I | A | 0.0000 | |
| 285 | R | A | -2.1602 | |
| 286 | G | A | 0.0000 | |
| 287 | A | A | 0.0000 | |
| 288 | A | A | 0.0000 | |
| 289 | L | A | 0.0000 | |
| 290 | D | A | 0.0000 | |
| 291 | V | A | 0.0000 | |
| 292 | H | A | 0.0000 | |
| 293 | E | A | -1.6512 | |
| 294 | S | A | -1.3674 | |
| 295 | E | A | -1.6399 | |
| 296 | P | A | -1.0471 | |
| 297 | F | A | -0.3683 | |
| 298 | S | A | -0.0115 | |
| 299 | F | A | 0.6462 | |
| 300 | S | A | -0.6378 | |
| 301 | Q | A | -1.5890 | |
| 302 | G | A | -1.7600 | |
| 303 | P | A | -1.9325 | |
| 304 | L | A | 0.0000 | |
| 305 | K | A | -2.2522 | |
| 306 | D | A | -2.8576 | |
| 307 | A | A | -2.2159 | |
| 308 | P | A | -1.9210 | |
| 309 | N | A | -1.2568 | |
| 310 | L | A | 0.0000 | |
| 311 | I | A | 0.0000 | |
| 312 | C | A | 0.3612 | |
| 313 | T | A | -0.0743 | |
| 314 | P | A | -0.4677 | |
| 315 | H | A | -0.2481 | |
| 316 | A | A | 0.2993 | |
| 317 | A | A | 0.0000 | |
| 318 | W | A | 0.1069 | |
| 319 | Y | A | 0.7851 | |
| 320 | S | A | -0.8580 | |
| 321 | E | A | -1.9668 | |
| 322 | Q | A | -1.8703 | |
| 323 | A | A | 0.0000 | |
| 324 | S | A | -0.5539 | |
| 325 | I | A | -0.3710 | |
| 326 | E | A | -1.4649 | |
| 327 | M | A | 0.0000 | |
| 328 | R | A | -0.4624 | |
| 329 | E | A | -0.8360 | |
| 330 | E | A | -1.0774 | |
| 331 | A | A | 0.0000 | |
| 332 | A | A | 0.0000 | |
| 333 | R | A | -1.1813 | |
| 334 | E | A | 0.0000 | |
| 335 | I | A | 0.0000 | |
| 336 | R | A | -0.9934 | |
| 337 | R | A | -1.5590 | |
| 338 | A | A | 0.0000 | |
| 339 | I | A | -0.2753 | |
| 340 | T | A | -0.5486 | |
| 341 | G | A | -1.5466 | |
| 342 | R | A | -2.4103 | |
| 343 | I | A | -1.5584 | |
| 344 | P | A | -2.0517 | |
| 345 | D | A | -2.7883 | |
| 346 | S | A | -2.1301 | |
| 347 | L | A | 0.0000 | |
| 348 | K | A | -2.1780 | |
| 349 | N | A | -1.0014 | |
| 350 | C | A | 0.0000 | |
| 351 | V | A | -0.3122 | |
| 352 | N | A | 0.0000 | |
| 353 | K | A | -1.9990 | |
| 354 | D | A | -2.4635 | |
| 355 | H | A | -1.9992 | |
| 356 | L | A | 0.0000 | |
| 357 | T | A | -1.1319 | |
| 358 | A | A | -0.9047 | |
| 359 | A | A | -0.4340 | |
| 360 | T | A | -0.0922 | |
| 361 | H | A | -0.3133 | |
| 362 | W | A | 0.6702 | |
| 363 | A | A | 0.4611 | |
| 364 | S | A | -0.0931 | |
| 365 | M | A | 0.1884 | |
| 366 | D | A | -0.9761 | |
| 367 | P | A | -0.1720 | |
| 368 | A | A | 0.6497 | |
| 369 | V | A | 2.0272 | |
| 370 | V | A | 2.0676 | |
| 371 | H | A | -0.1770 | |
| 372 | P | A | -0.7902 | |
| 373 | E | A | -1.6934 | |
| 374 | L | A | -0.1503 | |
| 375 | N | A | -1.2237 | |
| 376 | G | A | -0.9856 | |
| 377 | A | A | -0.1229 | |
| 378 | A | A | 0.5673 | |
| 379 | Y | A | 0.8371 | |
| 380 | S | A | -0.0718 | |
| 381 | R | A | -1.0468 | |
| 382 | Y | A | 0.1658 | |
| 383 | P | A | -0.2243 | |
| 384 | P | A | 0.0351 | |
| 385 | G | A | 0.7317 | |
| 386 | V | A | 2.2919 | |
| 387 | V | A | 2.7697 | |
| 388 | S | A | 1.8798 | |
| 389 | V | A | 1.9756 | |
| 390 | A | A | 0.7172 | |
| 391 | P | A | 0.0114 | |
| 392 | T | A | 0.0082 | |
| 393 | G | A | 0.3544 | |
| 394 | I | A | 1.6574 | |
| 395 | P | A | 0.7251 | |
| 396 | A | A | 0.7830 | |
| 397 | A | A | 0.6004 | |
| 398 | V | A | 0.8720 | |
| 399 | E | A | -0.8253 | |
| 400 | G | A | 0.1879 | |
| 401 | I | A | 2.3125 | |
| 402 | V | A | 2.5906 | |
| 403 | P | A | 0.8995 | |
| 404 | S | A | 0.2766 | |
| 405 | A | A | 0.3620 | |
| 406 | M | A | 1.2989 | |
| 407 | S | A | 1.0109 | |
| 408 | L | A | 1.3291 | |
| 409 | S | A | -0.0912 | |
| 410 | H | A | -0.6286 | |
| 411 | G | A | -0.1631 | |
| 412 | L | A | 1.1194 | |
| 413 | P | A | 0.5757 | |
| 414 | P | A | 0.6951 | |
| 415 | V | A | 1.5463 | |
| 416 | A | A | 0.2585 | |
| 417 | H | A | -0.8740 | |
| 418 | P | A | -0.8625 | |
| 419 | P | A | -1.1135 | |
| 420 | H | A | -1.3665 | |
| 421 | A | A | -0.7150 | |
| 422 | P | A | -0.7445 | |
| 423 | S | A | -0.8390 | |
| 424 | P | A | -0.9153 | |
| 425 | G | A | -1.0890 | |
| 426 | Q | A | -1.0956 | |
| 427 | T | A | -0.3381 | |
| 428 | V | A | 0.2843 | |
| 429 | K | A | -1.4246 | |
| 430 | P | A | -1.8943 | |
| 431 | E | A | -2.4922 | |
| 432 | A | A | -2.5859 | |
| 433 | D | A | -3.4652 | |
| 434 | R | A | -3.8378 | |
| 435 | D | A | -3.6267 | |
| 436 | H | A | -2.3141 | |
| 437 | T | A | -1.4490 | |
| 438 | S | A | -1.5999 | |
| 439 | D | A | -2.1757 | |
| 440 | Q | A | -1.3522 | |
| 441 | L | A | 0.5393 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.408 | 4.0612 | View | CSV | PDB |
| 4.5 | -0.4758 | 4.062 | View | CSV | PDB |
| 5.0 | -0.5555 | 4.0644 | View | CSV | PDB |
| 5.5 | -0.6318 | 4.0711 | View | CSV | PDB |
| 6.0 | -0.6919 | 4.0865 | View | CSV | PDB |
| 6.5 | -0.7291 | 4.1114 | View | CSV | PDB |
| 7.0 | -0.7463 | 4.1375 | View | CSV | PDB |
| 7.5 | -0.752 | 4.1548 | View | CSV | PDB |
| 8.0 | -0.7516 | 4.1627 | View | CSV | PDB |
| 8.5 | -0.7448 | 4.1656 | View | CSV | PDB |
| 9.0 | -0.7293 | 4.1665 | 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