| Chain sequence(s) | MDTRSRSTRVLMFPWLAHGHISPFLQLAKCLAQKNFVTYICSSKINLNSIKKNLSHKESISIKLVELLIPTTPELLPHYHTTNGLPPHLMGPLKKALDMARPAFATLLSTLRPDLLIYDFLQPWAPEEAASRNIPAVLFYPTSAATASLTANLFVYSSSEYPFPAIYFTEKEYTTFSRMKNNDDERVGDCIRRSCDVVLIKSFREMEGKYIDFLSILTGKKYVPVGPLVPRAPADEADRKRDHFVEWLDGKGIGTTVFTSFGTEYFLSEKETEEIAHGLEMSGVNFIWVVRFPFSERAYKIEERLPLGFVERVRERGMVVEGWAPQRVILSHRSVGGFVSHCGWSSVMEGLHSGVPIIAVPMQLDQPLNARVMAEVVVGEEVARSGEEGSLERGEVARVVRKLVVEESGEPVRRRAAEMSERMRRKGEEEIDGVVEEMVRLCWKRERMNLESEDSMIKLNHMIEENEGERRLSENT 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] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:16:00)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f5def97fcfa105/tmp/folded.pdb (00:16:00)
[INFO] Main: Simulation completed successfully. (00:23:07)
|
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 | -0.0755 | |
| 2 | D | A | -1.8962 | |
| 3 | T | A | -1.8883 | |
| 4 | R | A | -2.8813 | |
| 5 | S | A | -2.4729 | |
| 6 | R | A | -2.7085 | |
| 7 | S | A | -1.8830 | |
| 8 | T | A | -0.9236 | |
| 9 | R | A | -1.1536 | |
| 10 | V | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | H | A | -0.7126 | |
| 19 | G | A | -0.7953 | |
| 20 | H | A | -0.4078 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.3818 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | Q | A | 0.0000 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.8177 | |
| 30 | C | A | -1.0690 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -1.2059 | |
| 33 | Q | A | -2.0042 | |
| 34 | K | A | -2.1862 | |
| 35 | N | A | -2.3177 | |
| 36 | F | A | 0.0000 | |
| 37 | V | A | -0.4948 | |
| 38 | T | A | 0.0000 | |
| 39 | Y | A | -0.1121 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | K | A | -1.4187 | |
| 45 | I | A | -0.6354 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | N | A | -2.2523 | |
| 49 | S | A | -1.5616 | |
| 50 | I | A | 0.0000 | |
| 51 | K | A | -3.1212 | |
| 52 | K | A | -3.4500 | |
| 53 | N | A | -3.1509 | |
| 54 | L | A | -1.9033 | |
| 55 | S | A | -1.9846 | |
| 56 | H | A | -1.8222 | |
| 57 | K | A | -1.8128 | |
| 58 | E | A | -1.3117 | |
| 59 | S | A | -0.6407 | |
| 60 | I | A | 0.9603 | |
| 61 | S | A | -0.1365 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.3738 | |
| 64 | L | A | -0.7137 | |
| 65 | V | A | -0.5235 | |
| 66 | E | A | -1.5920 | |
| 67 | L | A | 0.0000 | |
| 68 | L | A | 0.7365 | |
| 69 | I | A | 0.0000 | |
| 70 | P | A | 0.2778 | |
| 71 | T | A | 0.0171 | |
| 72 | T | A | -0.5287 | |
| 73 | P | A | -0.8815 | |
| 74 | E | A | -1.5896 | |
| 75 | L | A | 0.0000 | |
| 76 | L | A | 0.1624 | |
| 77 | P | A | 0.1022 | |
| 78 | H | A | -0.5817 | |
| 79 | Y | A | -0.0492 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.5058 | |
| 83 | N | A | -0.7805 | |
| 84 | G | A | -0.3923 | |
| 85 | L | A | -0.5091 | |
| 86 | P | A | -0.4773 | |
| 87 | P | A | -0.7129 | |
| 88 | H | A | -1.1077 | |
| 89 | L | A | 0.0000 | |
| 90 | M | A | -0.6571 | |
| 91 | G | A | -1.2526 | |
| 92 | P | A | -1.2048 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | 0.0000 | |
| 95 | K | A | -1.7729 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -1.2283 | |
| 99 | M | A | -0.5435 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -1.3400 | |
| 102 | P | A | -0.7164 | |
| 103 | A | A | -0.2771 | |
| 104 | F | A | 0.0000 | |
| 105 | A | A | -0.7040 | |
| 106 | T | A | -0.4518 | |
| 107 | L | A | -0.4924 | |
| 108 | L | A | 0.0000 | |
| 109 | S | A | -0.7532 | |
| 110 | T | A | -0.5137 | |
| 111 | L | A | -0.7032 | |
| 112 | R | A | -1.9745 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -0.9020 | |
| 115 | L | A | 0.0000 | |
| 116 | L | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | F | A | 0.1515 | |
| 121 | L | A | 0.0000 | |
| 122 | Q | A | 0.0000 | |
| 123 | P | A | -1.0938 | |
| 124 | W | A | -0.9184 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -1.6530 | |
| 128 | E | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -1.2382 | |
| 131 | S | A | -1.1749 | |
| 132 | R | A | -1.7311 | |
| 133 | N | A | -2.0000 | |
| 134 | I | A | 0.0000 | |
| 135 | P | A | -1.0071 | |
| 136 | A | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | L | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | Y | A | 0.0000 | |
| 141 | P | A | 0.0000 | |
| 142 | T | A | -0.1504 | |
| 143 | S | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | T | A | 0.0000 | |
| 147 | A | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | L | A | 0.0000 | |
| 150 | T | A | 0.3828 | |
| 151 | A | A | 0.0000 | |
| 152 | N | A | 0.0000 | |
| 153 | L | A | 0.2292 | |
| 154 | F | A | 0.1262 | |
| 155 | V | A | 0.1389 | |
| 156 | Y | A | 0.6314 | |
| 157 | S | A | -0.0245 | |
| 158 | S | A | -0.4671 | |
| 159 | S | A | -0.9931 | |
| 160 | E | A | -1.8838 | |
| 161 | Y | A | -0.6431 | |
| 162 | P | A | -0.6296 | |
| 163 | F | A | -0.0896 | |
| 164 | P | A | -0.0906 | |
| 165 | A | A | 0.1120 | |
| 166 | I | A | 0.0000 | |
| 167 | Y | A | 0.9581 | |
| 168 | F | A | -0.0032 | |
| 169 | T | A | -1.0822 | |
| 170 | E | A | -2.3863 | |
| 171 | K | A | -3.0640 | |
| 172 | E | A | -1.4860 | |
| 173 | Y | A | -0.6862 | |
| 174 | T | A | -1.3390 | |
| 175 | T | A | -1.1996 | |
| 176 | F | A | -0.8708 | |
| 177 | S | A | -1.3588 | |
| 178 | R | A | -2.2584 | |
| 179 | M | A | -1.1766 | |
| 180 | K | A | -1.5694 | |
| 181 | N | A | -2.5139 | |
| 182 | N | A | -2.7098 | |
| 183 | D | A | 0.0000 | |
| 184 | D | A | -1.6820 | |
| 185 | E | A | -2.4133 | |
| 186 | R | A | -1.7556 | |
| 187 | V | A | -1.1091 | |
| 188 | G | A | -1.4199 | |
| 189 | D | A | -2.1451 | |
| 190 | C | A | 0.0000 | |
| 191 | I | A | 0.0000 | |
| 192 | R | A | -2.7176 | |
| 193 | R | A | -2.1841 | |
| 194 | S | A | 0.0000 | |
| 195 | C | A | -1.4112 | |
| 196 | D | A | -2.5156 | |
| 197 | V | A | 0.0000 | |
| 198 | V | A | 0.0000 | |
| 199 | L | A | 0.0000 | |
| 200 | I | A | 0.0000 | |
| 201 | K | A | 0.0000 | |
| 202 | S | A | 0.0000 | |
| 203 | F | A | 0.0000 | |
| 204 | R | A | -2.0159 | |
| 205 | E | A | -1.9862 | |
| 206 | M | A | 0.0000 | |
| 207 | E | A | 0.0000 | |
| 208 | G | A | -1.5539 | |
| 209 | K | A | -1.6143 | |
| 210 | Y | A | 0.0000 | |
| 211 | I | A | 0.0000 | |
| 212 | D | A | -0.9453 | |
| 213 | F | A | 0.2690 | |
| 214 | L | A | 0.0000 | |
| 215 | S | A | 0.0634 | |
| 216 | I | A | 1.6375 | |
| 217 | L | A | 1.1166 | |
| 218 | T | A | -0.1089 | |
| 219 | G | A | -0.6003 | |
| 220 | K | A | -1.5340 | |
| 221 | K | A | -1.6926 | |
| 222 | Y | A | 0.0000 | |
| 223 | V | A | 0.0000 | |
| 224 | P | A | 0.0000 | |
| 225 | V | A | 0.0000 | |
| 226 | G | A | 0.0000 | |
| 227 | P | A | 0.0000 | |
| 228 | L | A | 0.0000 | |
| 229 | V | A | -0.5078 | |
| 230 | P | A | -1.0339 | |
| 231 | R | A | -1.9752 | |
| 232 | A | A | -1.3970 | |
| 233 | P | A | -1.7740 | |
| 234 | A | A | -1.5546 | |
| 235 | D | A | -3.0222 | |
| 236 | E | A | -3.8238 | |
| 237 | A | A | -3.5959 | |
| 238 | D | A | -4.4533 | |
| 239 | R | A | -4.4467 | |
| 240 | K | A | -4.0173 | |
| 241 | R | A | -3.7491 | |
| 242 | D | A | -4.3511 | |
| 243 | H | A | -3.7163 | |
| 244 | F | A | 0.0000 | |
| 245 | V | A | -2.1315 | |
| 246 | E | A | -3.3385 | |
| 247 | W | A | -1.8865 | |
| 248 | L | A | 0.0000 | |
| 249 | D | A | -2.7376 | |
| 250 | G | A | -1.6373 | |
| 251 | K | A | -1.2480 | |
| 252 | G | A | -0.2486 | |
| 253 | I | A | 0.8374 | |
| 254 | G | A | 0.4459 | |
| 255 | T | A | 0.2406 | |
| 256 | T | A | 0.0000 | |
| 257 | V | A | 0.0000 | |
| 258 | F | A | 0.0000 | |
| 259 | T | A | 0.0000 | |
| 260 | S | A | 0.0000 | |
| 261 | F | A | 0.0000 | |
| 262 | G | A | -0.2667 | |
| 263 | T | A | -0.4979 | |
| 264 | E | A | -0.9280 | |
| 265 | Y | A | -0.0046 | |
| 266 | F | A | 0.3569 | |
| 267 | L | A | -0.4080 | |
| 268 | S | A | -1.4676 | |
| 269 | E | A | -3.0859 | |
| 270 | K | A | -3.2906 | |
| 271 | E | A | -2.2363 | |
| 272 | T | A | 0.0000 | |
| 273 | E | A | -2.6752 | |
| 274 | E | A | -2.3200 | |
| 275 | I | A | 0.0000 | |
| 276 | A | A | 0.0000 | |
| 277 | H | A | -1.0356 | |
| 278 | G | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | E | A | -0.6444 | |
| 281 | M | A | -0.4535 | |
| 282 | S | A | 0.0000 | |
| 283 | G | A | -0.5588 | |
| 284 | V | A | 0.0000 | |
| 285 | N | A | -1.0276 | |
| 286 | F | A | 0.0000 | |
| 287 | I | A | 0.0000 | |
| 288 | W | A | 0.0000 | |
| 289 | V | A | 0.0000 | |
| 290 | V | A | 0.0000 | |
| 291 | R | A | -0.4703 | |
| 292 | F | A | -0.2687 | |
| 293 | P | A | 0.2784 | |
| 294 | F | A | 0.9659 | |
| 295 | S | A | 0.0494 | |
| 296 | E | A | -0.9261 | |
| 297 | R | A | -1.6719 | |
| 298 | A | A | -0.5872 | |
| 299 | Y | A | -1.1569 | |
| 300 | K | A | -2.8424 | |
| 301 | I | A | -2.3602 | |
| 302 | E | A | -2.6339 | |
| 303 | E | A | -2.8020 | |
| 304 | R | A | -2.4962 | |
| 305 | L | A | 0.0000 | |
| 306 | P | A | -0.5934 | |
| 307 | L | A | 0.2505 | |
| 308 | G | A | -0.7437 | |
| 309 | F | A | 0.0000 | |
| 310 | V | A | -1.7593 | |
| 311 | E | A | -3.2768 | |
| 312 | R | A | -3.0753 | |
| 313 | V | A | 0.0000 | |
| 314 | R | A | -3.7252 | |
| 315 | E | A | -3.3358 | |
| 316 | R | A | -2.1321 | |
| 317 | G | A | -1.6444 | |
| 318 | M | A | 0.0000 | |
| 319 | V | A | -0.3434 | |
| 320 | V | A | -0.3989 | |
| 321 | E | A | -1.8635 | |
| 322 | G | A | -0.7749 | |
| 323 | W | A | 0.3036 | |
| 324 | A | A | 0.0000 | |
| 325 | P | A | 0.0000 | |
| 326 | Q | A | -0.3216 | |
| 327 | R | A | -0.9194 | |
| 328 | V | A | -0.2539 | |
| 329 | I | A | 0.0000 | |
| 330 | L | A | 0.0000 | |
| 331 | S | A | -0.9080 | |
| 332 | H | A | -1.0664 | |
| 333 | R | A | -1.7125 | |
| 334 | S | A | 0.0000 | |
| 335 | V | A | 0.0000 | |
| 336 | G | A | 0.0646 | |
| 337 | G | A | 0.0000 | |
| 338 | F | A | 0.0000 | |
| 339 | V | A | 0.0000 | |
| 340 | S | A | 0.0000 | |
| 341 | H | A | -0.2338 | |
| 342 | C | A | 0.0000 | |
| 343 | G | A | -0.2495 | |
| 344 | W | A | 0.0000 | |
| 345 | S | A | -0.1931 | |
| 346 | S | A | -0.2741 | |
| 347 | V | A | 0.0000 | |
| 348 | M | A | 0.0000 | |
| 349 | E | A | -0.3752 | |
| 350 | G | A | 0.0000 | |
| 351 | L | A | 0.0000 | |
| 352 | H | A | -1.2954 | |
| 353 | S | A | -0.9666 | |
| 354 | G | A | -1.4627 | |
| 355 | V | A | 0.0000 | |
| 356 | P | A | 0.0000 | |
| 357 | I | A | 0.0000 | |
| 358 | I | A | 0.0000 | |
| 359 | A | A | 0.0000 | |
| 360 | V | A | 0.0000 | |
| 361 | P | A | -0.3351 | |
| 362 | M | A | 0.0278 | |
| 363 | Q | A | -0.1975 | |
| 364 | L | A | 0.0271 | |
| 365 | D | A | -0.1639 | |
| 366 | Q | A | 0.0000 | |
| 367 | P | A | 0.0000 | |
| 368 | L | A | 0.0000 | |
| 369 | N | A | 0.0000 | |
| 370 | A | A | 0.0000 | |
| 371 | R | A | 0.0000 | |
| 372 | V | A | 0.0000 | |
| 373 | M | A | 0.0000 | |
| 374 | A | A | -0.1849 | |
| 375 | E | A | -0.2384 | |
| 376 | V | A | -0.0615 | |
| 377 | V | A | -0.0311 | |
| 378 | V | A | 0.0000 | |
| 379 | G | A | 0.0000 | |
| 380 | E | A | -0.6484 | |
| 381 | E | A | -1.1293 | |
| 382 | V | A | 0.0000 | |
| 383 | A | A | -0.9346 | |
| 384 | R | A | -1.8966 | |
| 385 | S | A | -1.7867 | |
| 386 | G | A | -2.3202 | |
| 387 | E | A | -3.3043 | |
| 388 | E | A | -3.2936 | |
| 389 | G | A | -2.5008 | |
| 390 | S | A | -2.0428 | |
| 391 | L | A | 0.0000 | |
| 392 | E | A | -2.3910 | |
| 393 | R | A | -1.8062 | |
| 394 | G | A | -1.3464 | |
| 395 | E | A | -1.7184 | |
| 396 | V | A | 0.0000 | |
| 397 | A | A | 0.0000 | |
| 398 | R | A | -2.1256 | |
| 399 | V | A | 0.0000 | |
| 400 | V | A | 0.0000 | |
| 401 | R | A | -2.1851 | |
| 402 | K | A | -2.1262 | |
| 403 | L | A | 0.0000 | |
| 404 | V | A | 0.0000 | |
| 405 | V | A | -0.2703 | |
| 406 | E | A | -2.6246 | |
| 407 | E | A | -2.8122 | |
| 408 | S | A | -1.8984 | |
| 409 | G | A | 0.0000 | |
| 410 | E | A | -2.1765 | |
| 411 | P | A | -1.7020 | |
| 412 | V | A | 0.0000 | |
| 413 | R | A | -1.9676 | |
| 414 | R | A | -3.0967 | |
| 415 | R | A | -2.7075 | |
| 416 | A | A | 0.0000 | |
| 417 | A | A | -2.3236 | |
| 418 | E | A | -3.1228 | |
| 419 | M | A | 0.0000 | |
| 420 | S | A | 0.0000 | |
| 421 | E | A | -3.6476 | |
| 422 | R | A | -3.5883 | |
| 423 | M | A | 0.0000 | |
| 424 | R | A | -4.2489 | |
| 425 | R | A | -4.4859 | |
| 426 | K | A | -4.1994 | |
| 427 | G | A | -3.4285 | |
| 428 | E | A | -4.0666 | |
| 429 | E | A | -4.0662 | |
| 430 | E | A | -2.6842 | |
| 431 | I | A | 0.0000 | |
| 432 | D | A | -3.2330 | |
| 433 | G | A | -2.2025 | |
| 434 | V | A | 0.0000 | |
| 435 | V | A | -1.6265 | |
| 436 | E | A | -2.1453 | |
| 437 | E | A | 0.0000 | |
| 438 | M | A | 0.0000 | |
| 439 | V | A | 0.1573 | |
| 440 | R | A | -1.4308 | |
| 441 | L | A | 0.0000 | |
| 442 | C | A | -0.6156 | |
| 443 | W | A | -0.6517 | |
| 444 | K | A | -1.7696 | |
| 445 | R | A | -2.1782 | |
| 446 | E | A | -2.8594 | |
| 447 | R | A | -2.8396 | |
| 448 | M | A | -1.8798 | |
| 449 | N | A | -2.5945 | |
| 450 | L | A | -2.0311 | |
| 451 | E | A | -3.0136 | |
| 452 | S | A | -2.4796 | |
| 453 | E | A | -2.8474 | |
| 454 | D | A | -2.9016 | |
| 455 | S | A | -1.9611 | |
| 456 | M | A | -0.7878 | |
| 457 | I | A | -0.7472 | |
| 458 | K | A | -1.7468 | |
| 459 | L | A | -0.4301 | |
| 460 | N | A | -1.1802 | |
| 461 | H | A | -1.9805 | |
| 462 | M | A | -1.1553 | |
| 463 | I | A | -1.1072 | |
| 464 | E | A | -3.7599 | |
| 465 | E | A | -4.0974 | |
| 466 | N | A | -4.0825 | |
| 467 | E | A | -4.2480 | |
| 468 | G | A | -3.7683 | |
| 469 | E | A | -4.6341 | |
| 470 | R | A | -5.0100 | |
| 471 | R | A | -4.0545 | |
| 472 | L | A | -1.9758 | |
| 473 | S | A | -2.4583 | |
| 474 | E | A | -3.3760 | |
| 475 | N | A | -2.4181 | |
| 476 | T | A | -1.1594 |
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 | -0.9686 | 2.8338 | View | CSV | PDB |
| 4.5 | -1.053 | 2.7992 | View | CSV | PDB |
| 5.0 | -1.162 | 2.755 | View | CSV | PDB |
| 5.5 | -1.2757 | 2.7084 | View | CSV | PDB |
| 6.0 | -1.3747 | 2.6666 | View | CSV | PDB |
| 6.5 | -1.4437 | 2.6367 | View | CSV | PDB |
| 7.0 | -1.4759 | 2.6209 | View | CSV | PDB |
| 7.5 | -1.479 | 2.6144 | View | CSV | PDB |
| 8.0 | -1.4655 | 2.6122 | View | CSV | PDB |
| 8.5 | -1.4423 | 2.6113 | View | CSV | PDB |
| 9.0 | -1.4114 | 2.6105 | 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