| Chain sequence(s) | MGNCHTVGPNEALVVSGGCCGSDYKQYVFGGWAWAWWCISDTQRISLEIMTLQPRCEDVETAEGVALTVTGVAQVKIMTEKELLAVACEQFLGKNVQDIKNVVLQTLEGHLRSILGTLTVEQIYQDRDQFAKLVREVAAPDVGRMGIEILSFTIKDVYDKVDYLSSLGKTQTAVVQRDADIGVAEAERDAGIREAECKKEMLDVKFMADTKIADSKRAFELQKSAFSEEVNIKTAEAQLAYELQGAREQQKIRQEEIEIEVVQRKKQIAVEAQEILRTDKELIATVRRPAEAEAHRIQQIAEGEKVKQVLLAQAEAEKIRKIGEAEAAVIEAMGKAEAERMKLKAEAYQKYGDAAKMALVLEALPQIAAKISAPLTKVDEIVVLSGDNSKVTSEVNRLLAELPASVHALTGVDLSKIPLIKNATGAQV 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:21:25)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/1071f7972d37e6/tmp/folded.pdb (00:21:25)
[INFO] Main: Simulation completed successfully. (00:26:06)
|
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 | 1.5455 | |
| 2 | G | A | 1.5153 | |
| 3 | N | A | 0.3604 | |
| 4 | C | A | 0.8455 | |
| 5 | H | A | 0.2995 | |
| 6 | T | A | 0.5288 | |
| 7 | V | A | 0.0000 | |
| 8 | G | A | -0.3074 | |
| 9 | P | A | -0.7448 | |
| 10 | N | A | -1.3975 | |
| 11 | E | A | -1.2169 | |
| 12 | A | A | 0.0000 | |
| 13 | L | A | 0.0000 | |
| 14 | V | A | 0.0000 | |
| 15 | V | A | 0.0000 | |
| 16 | S | A | -1.1909 | |
| 17 | G | A | -0.3383 | |
| 18 | G | A | 0.9817 | |
| 19 | C | A | 1.4805 | |
| 20 | C | A | 0.8282 | |
| 21 | G | A | -0.2127 | |
| 22 | S | A | -0.7005 | |
| 23 | D | A | -1.8476 | |
| 24 | Y | A | -0.6659 | |
| 25 | K | A | -1.6059 | |
| 26 | Q | A | -1.0056 | |
| 27 | Y | A | -0.4226 | |
| 28 | V | A | 0.6633 | |
| 29 | F | A | 1.2306 | |
| 30 | G | A | 0.5215 | |
| 31 | G | A | 0.4032 | |
| 32 | W | A | 1.4333 | |
| 33 | A | A | 0.0000 | |
| 34 | W | A | 1.1515 | |
| 35 | A | A | 0.0000 | |
| 36 | W | A | 2.2401 | |
| 37 | W | A | 2.3809 | |
| 38 | C | A | 2.0420 | |
| 39 | I | A | 2.1293 | |
| 40 | S | A | 0.5298 | |
| 41 | D | A | -1.3338 | |
| 42 | T | A | -1.4122 | |
| 43 | Q | A | -1.6661 | |
| 44 | R | A | -1.6571 | |
| 45 | I | A | 0.0000 | |
| 46 | S | A | -1.1168 | |
| 47 | L | A | 0.0000 | |
| 48 | E | A | -1.4146 | |
| 49 | I | A | 0.6963 | |
| 50 | M | A | 0.0000 | |
| 51 | T | A | -0.1090 | |
| 52 | L | A | 0.0000 | |
| 53 | Q | A | -1.4229 | |
| 54 | P | A | 0.0000 | |
| 55 | R | A | -3.0200 | |
| 56 | C | A | 0.0000 | |
| 57 | E | A | -3.2411 | |
| 58 | D | A | -2.9388 | |
| 59 | V | A | 0.0000 | |
| 60 | E | A | -3.0361 | |
| 61 | T | A | 0.0000 | |
| 62 | A | A | -1.3171 | |
| 63 | E | A | -2.3057 | |
| 64 | G | A | -1.9284 | |
| 65 | V | A | -1.4471 | |
| 66 | A | A | -1.7584 | |
| 67 | L | A | 0.0000 | |
| 68 | T | A | 0.0000 | |
| 69 | V | A | 0.0000 | |
| 70 | T | A | -2.0100 | |
| 71 | G | A | 0.0000 | |
| 72 | V | A | -0.9699 | |
| 73 | A | A | 0.0000 | |
| 74 | Q | A | 0.0042 | |
| 75 | V | A | 0.0000 | |
| 76 | K | A | -0.4460 | |
| 77 | I | A | 0.0000 | |
| 78 | M | A | -0.9671 | |
| 79 | T | A | -1.0231 | |
| 80 | E | A | -2.3778 | |
| 81 | K | A | -2.7434 | |
| 82 | E | A | -2.5901 | |
| 83 | L | A | -1.6250 | |
| 84 | L | A | 0.0000 | |
| 85 | A | A | -1.4066 | |
| 86 | V | A | -0.7836 | |
| 87 | A | A | 0.0000 | |
| 88 | C | A | 0.0000 | |
| 89 | E | A | -1.6671 | |
| 90 | Q | A | -1.2844 | |
| 91 | F | A | 0.0000 | |
| 92 | L | A | -1.3651 | |
| 93 | G | A | -1.7879 | |
| 94 | K | A | -2.5587 | |
| 95 | N | A | -2.3726 | |
| 96 | V | A | -1.1404 | |
| 97 | Q | A | -2.3264 | |
| 98 | D | A | -2.7088 | |
| 99 | I | A | 0.0000 | |
| 100 | K | A | -1.7551 | |
| 101 | N | A | -1.9773 | |
| 102 | V | A | -0.5636 | |
| 103 | V | A | 0.0000 | |
| 104 | L | A | -1.1942 | |
| 105 | Q | A | -1.5441 | |
| 106 | T | A | -0.9971 | |
| 107 | L | A | 0.0000 | |
| 108 | E | A | -1.9770 | |
| 109 | G | A | -1.5743 | |
| 110 | H | A | -1.1892 | |
| 111 | L | A | 0.0000 | |
| 112 | R | A | -2.9713 | |
| 113 | S | A | -1.1440 | |
| 114 | I | A | -0.4146 | |
| 115 | L | A | 0.0000 | |
| 116 | G | A | -1.4088 | |
| 117 | T | A | -0.6925 | |
| 118 | L | A | -0.6214 | |
| 119 | T | A | -0.9965 | |
| 120 | V | A | 0.0000 | |
| 121 | E | A | -1.1972 | |
| 122 | Q | A | -2.0986 | |
| 123 | I | A | 0.0000 | |
| 124 | Y | A | -0.8070 | |
| 125 | Q | A | -2.5919 | |
| 126 | D | A | -3.7245 | |
| 127 | R | A | -3.3762 | |
| 128 | D | A | -3.6962 | |
| 129 | Q | A | -3.6548 | |
| 130 | F | A | 0.0000 | |
| 131 | A | A | 0.0000 | |
| 132 | K | A | -3.1063 | |
| 133 | L | A | -1.6305 | |
| 134 | V | A | 0.0000 | |
| 135 | R | A | -1.9593 | |
| 136 | E | A | -2.2923 | |
| 137 | V | A | -0.9542 | |
| 138 | A | A | 0.0000 | |
| 139 | A | A | -1.4069 | |
| 140 | P | A | -1.5749 | |
| 141 | D | A | -1.9494 | |
| 142 | V | A | 0.0000 | |
| 143 | G | A | -1.4187 | |
| 144 | R | A | -2.1026 | |
| 145 | M | A | -1.0984 | |
| 146 | G | A | 0.0000 | |
| 147 | I | A | 0.0000 | |
| 148 | E | A | -1.1826 | |
| 149 | I | A | 0.0000 | |
| 150 | L | A | 0.2589 | |
| 151 | S | A | -0.4707 | |
| 152 | F | A | 0.0000 | |
| 153 | T | A | -1.6454 | |
| 154 | I | A | 0.0000 | |
| 155 | K | A | -2.6699 | |
| 156 | D | A | -2.2066 | |
| 157 | V | A | 0.0000 | |
| 158 | Y | A | -0.3895 | |
| 159 | D | A | -1.0290 | |
| 160 | K | A | -1.4432 | |
| 161 | V | A | 0.2568 | |
| 162 | D | A | -1.1941 | |
| 163 | Y | A | -0.2427 | |
| 164 | L | A | 0.0000 | |
| 165 | S | A | -0.8548 | |
| 166 | S | A | -0.9152 | |
| 167 | L | A | -0.8984 | |
| 168 | G | A | -1.4288 | |
| 169 | K | A | -1.6689 | |
| 170 | T | A | -0.8506 | |
| 171 | Q | A | -0.9441 | |
| 172 | T | A | -0.8038 | |
| 173 | A | A | -0.6234 | |
| 174 | V | A | 0.3405 | |
| 175 | V | A | 0.3549 | |
| 176 | Q | A | -1.5891 | |
| 177 | R | A | -2.1556 | |
| 178 | D | A | -1.6379 | |
| 179 | A | A | -1.0541 | |
| 180 | D | A | -1.4805 | |
| 181 | I | A | -0.1031 | |
| 182 | G | A | -0.7895 | |
| 183 | V | A | 0.0453 | |
| 184 | A | A | -0.9516 | |
| 185 | E | A | -1.9256 | |
| 186 | A | A | -1.4370 | |
| 187 | E | A | -2.6521 | |
| 188 | R | A | -3.3152 | |
| 189 | D | A | -2.4084 | |
| 190 | A | A | -2.5639 | |
| 191 | G | A | -2.3800 | |
| 192 | I | A | -1.5266 | |
| 193 | R | A | -3.4395 | |
| 194 | E | A | -3.4694 | |
| 195 | A | A | -2.7365 | |
| 196 | E | A | -3.6075 | |
| 197 | C | A | -2.7066 | |
| 198 | K | A | -3.0788 | |
| 199 | K | A | -3.9323 | |
| 200 | E | A | -3.0276 | |
| 201 | M | A | -0.9000 | |
| 202 | L | A | -0.8293 | |
| 203 | D | A | -1.3318 | |
| 204 | V | A | 0.6258 | |
| 205 | K | A | -0.1917 | |
| 206 | F | A | 1.1035 | |
| 207 | M | A | 0.9196 | |
| 208 | A | A | -0.1866 | |
| 209 | D | A | -1.4902 | |
| 210 | T | A | -1.3765 | |
| 211 | K | A | -2.3196 | |
| 212 | I | A | -1.3462 | |
| 213 | A | A | -2.2830 | |
| 214 | D | A | -3.2523 | |
| 215 | S | A | -2.3754 | |
| 216 | K | A | -2.7275 | |
| 217 | R | A | -3.0636 | |
| 218 | A | A | -1.4645 | |
| 219 | F | A | -0.6706 | |
| 220 | E | A | -2.1589 | |
| 221 | L | A | -0.2677 | |
| 222 | Q | A | -0.9239 | |
| 223 | K | A | -1.4596 | |
| 224 | S | A | -1.1060 | |
| 225 | A | A | -0.7904 | |
| 226 | F | A | 0.1587 | |
| 227 | S | A | -0.8887 | |
| 228 | E | A | -2.3201 | |
| 229 | E | A | -1.8021 | |
| 230 | V | A | -0.8011 | |
| 231 | N | A | -1.9069 | |
| 232 | I | A | -1.3901 | |
| 233 | K | A | -2.5705 | |
| 234 | T | A | -1.7135 | |
| 235 | A | A | -1.1103 | |
| 236 | E | A | -1.8606 | |
| 237 | A | A | -1.0779 | |
| 238 | Q | A | -0.9576 | |
| 239 | L | A | 0.2666 | |
| 240 | A | A | -0.0309 | |
| 241 | Y | A | 0.0922 | |
| 242 | E | A | -1.3093 | |
| 243 | L | A | -0.7763 | |
| 244 | Q | A | -2.0103 | |
| 245 | G | A | -2.5057 | |
| 246 | A | A | -2.7585 | |
| 247 | R | A | -4.1552 | |
| 248 | E | A | -4.2053 | |
| 249 | Q | A | -3.5877 | |
| 250 | Q | A | -4.1679 | |
| 251 | K | A | -4.3511 | |
| 252 | I | A | -2.7527 | |
| 253 | R | A | -3.4015 | |
| 254 | Q | A | -3.0533 | |
| 255 | E | A | -3.2220 | |
| 256 | E | A | -1.9526 | |
| 257 | I | A | -0.1957 | |
| 258 | E | A | -1.1376 | |
| 259 | I | A | 0.5936 | |
| 260 | E | A | -0.7320 | |
| 261 | V | A | 0.1107 | |
| 262 | V | A | 0.2234 | |
| 263 | Q | A | -1.8883 | |
| 264 | R | A | -2.6964 | |
| 265 | K | A | -2.5953 | |
| 266 | K | A | -2.7801 | |
| 267 | Q | A | -2.0829 | |
| 268 | I | A | -0.4985 | |
| 269 | A | A | -1.0812 | |
| 270 | V | A | -0.8117 | |
| 271 | E | A | -1.2397 | |
| 272 | A | A | -0.3769 | |
| 273 | Q | A | -1.2502 | |
| 274 | E | A | -2.1080 | |
| 275 | I | A | -0.0339 | |
| 276 | L | A | -0.6978 | |
| 277 | R | A | -2.6441 | |
| 278 | T | A | -1.8995 | |
| 279 | D | A | -2.2242 | |
| 280 | K | A | -2.6109 | |
| 281 | E | A | -2.2231 | |
| 282 | L | A | -0.4481 | |
| 283 | I | A | -0.3526 | |
| 284 | A | A | -0.8023 | |
| 285 | T | A | -0.1219 | |
| 286 | V | A | 0.3801 | |
| 287 | R | A | -1.8236 | |
| 288 | R | A | -2.7928 | |
| 289 | P | A | -2.1111 | |
| 290 | A | A | -2.4459 | |
| 291 | E | A | -3.7754 | |
| 292 | A | A | -3.0032 | |
| 293 | E | A | -3.2216 | |
| 294 | A | A | -2.3029 | |
| 295 | H | A | -2.6722 | |
| 296 | R | A | -2.4479 | |
| 297 | I | A | -0.1008 | |
| 298 | Q | A | -1.7556 | |
| 299 | Q | A | -1.9046 | |
| 300 | I | A | -0.1415 | |
| 301 | A | A | -1.2322 | |
| 302 | E | A | -2.6500 | |
| 303 | G | A | -2.3046 | |
| 304 | E | A | -2.9856 | |
| 305 | K | A | -2.3548 | |
| 306 | V | A | -0.0936 | |
| 307 | K | A | -1.3619 | |
| 308 | Q | A | -0.7549 | |
| 309 | V | A | 1.5682 | |
| 310 | L | A | 1.8486 | |
| 311 | L | A | 1.4718 | |
| 312 | A | A | -0.0257 | |
| 313 | Q | A | -1.0077 | |
| 314 | A | A | -0.7996 | |
| 315 | E | A | -2.2311 | |
| 316 | A | A | -2.3103 | |
| 317 | E | A | -3.4112 | |
| 318 | K | A | -2.6802 | |
| 319 | I | A | -0.9954 | |
| 320 | R | A | -3.1329 | |
| 321 | K | A | -3.1240 | |
| 322 | I | A | -1.0975 | |
| 323 | G | A | -1.9533 | |
| 324 | E | A | -2.6165 | |
| 325 | A | A | -1.0957 | |
| 326 | E | A | -1.4074 | |
| 327 | A | A | -0.6251 | |
| 328 | A | A | -0.0225 | |
| 329 | V | A | 1.4147 | |
| 330 | I | A | 1.5554 | |
| 331 | E | A | -0.8389 | |
| 332 | A | A | 0.0973 | |
| 333 | M | A | 0.4640 | |
| 334 | G | A | -1.0753 | |
| 335 | K | A | -2.3572 | |
| 336 | A | A | -1.9884 | |
| 337 | E | A | -2.2506 | |
| 338 | A | A | -2.1929 | |
| 339 | E | A | -3.1663 | |
| 340 | R | A | -2.6767 | |
| 341 | M | A | -1.6770 | |
| 342 | K | A | -2.1516 | |
| 343 | L | A | -0.9145 | |
| 344 | K | A | -1.3624 | |
| 345 | A | A | -1.4176 | |
| 346 | E | A | -1.5913 | |
| 347 | A | A | -0.9489 | |
| 348 | Y | A | -0.8164 | |
| 349 | Q | A | -2.0435 | |
| 350 | K | A | -2.2256 | |
| 351 | Y | A | -1.0922 | |
| 352 | G | A | -1.6834 | |
| 353 | D | A | -2.2203 | |
| 354 | A | A | -0.6978 | |
| 355 | A | A | -0.2810 | |
| 356 | K | A | -0.7415 | |
| 357 | M | A | 0.5635 | |
| 358 | A | A | 0.7495 | |
| 359 | L | A | 1.1801 | |
| 360 | V | A | 1.9896 | |
| 361 | L | A | 1.7270 | |
| 362 | E | A | -0.3629 | |
| 363 | A | A | 0.4991 | |
| 364 | L | A | 0.9549 | |
| 365 | P | A | -0.1711 | |
| 366 | Q | A | -0.9383 | |
| 367 | I | A | 0.5470 | |
| 368 | A | A | 0.4040 | |
| 369 | A | A | -0.1583 | |
| 370 | K | A | -0.6148 | |
| 371 | I | A | 1.3648 | |
| 372 | S | A | 0.5404 | |
| 373 | A | A | 0.0626 | |
| 374 | P | A | 0.0733 | |
| 375 | L | A | 0.6807 | |
| 376 | T | A | -0.4784 | |
| 377 | K | A | -1.7033 | |
| 378 | V | A | -0.4779 | |
| 379 | D | A | -2.0838 | |
| 380 | E | A | -1.1392 | |
| 381 | I | A | 2.0040 | |
| 382 | V | A | 1.9996 | |
| 383 | V | A | 2.5926 | |
| 384 | L | A | 1.5517 | |
| 385 | S | A | -0.2174 | |
| 386 | G | A | -1.3333 | |
| 387 | D | A | -2.7584 | |
| 388 | N | A | -2.5932 | |
| 389 | S | A | -1.9117 | |
| 390 | K | A | -2.1592 | |
| 391 | V | A | -0.8652 | |
| 392 | T | A | -0.9473 | |
| 393 | S | A | -0.9646 | |
| 394 | E | A | -0.2047 | |
| 395 | V | A | 0.3485 | |
| 396 | N | A | -1.3990 | |
| 397 | R | A | -1.1714 | |
| 398 | L | A | 0.7914 | |
| 399 | L | A | 0.4526 | |
| 400 | A | A | -0.6183 | |
| 401 | E | A | -1.3446 | |
| 402 | L | A | 0.0666 | |
| 403 | P | A | -0.3192 | |
| 404 | A | A | -0.5437 | |
| 405 | S | A | -0.1703 | |
| 406 | V | A | 0.1503 | |
| 407 | H | A | -0.6573 | |
| 408 | A | A | 0.2561 | |
| 409 | L | A | 1.4166 | |
| 410 | T | A | 0.4420 | |
| 411 | G | A | -0.1067 | |
| 412 | V | A | 0.2316 | |
| 413 | D | A | -1.5447 | |
| 414 | L | A | -0.5926 | |
| 415 | S | A | -1.1565 | |
| 416 | K | A | -1.5594 | |
| 417 | I | A | -0.1826 | |
| 418 | P | A | -0.1617 | |
| 419 | L | A | 0.9911 | |
| 420 | I | A | 0.4324 | |
| 421 | K | A | -1.7764 | |
| 422 | N | A | -1.5928 | |
| 423 | A | A | -0.6054 | |
| 424 | T | A | -1.0607 | |
| 425 | G | A | -1.1304 | |
| 426 | A | A | -0.6318 | |
| 427 | Q | A | -0.6093 | |
| 428 | V | A | 1.0475 |
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 | -0.5688 | 6.7147 | View | CSV | PDB |
| 4.5 | -0.7092 | 6.6674 | View | CSV | PDB |
| 5.0 | -0.8902 | 6.6126 | View | CSV | PDB |
| 5.5 | -1.0781 | 6.5549 | View | CSV | PDB |
| 6.0 | -1.2339 | 6.4961 | View | CSV | PDB |
| 6.5 | -1.327 | 6.4371 | View | CSV | PDB |
| 7.0 | -1.3502 | 6.3783 | View | CSV | PDB |
| 7.5 | -1.3209 | 6.3201 | View | CSV | PDB |
| 8.0 | -1.2616 | 6.2642 | View | CSV | PDB |
| 8.5 | -1.1839 | 6.2142 | View | CSV | PDB |
| 9.0 | -1.0901 | 6.1765 | 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