| Chain sequence(s) | MDTRSRSIRVFMFPWLAHGHISPFLQLAKSLANRNFVVYICSSQINLDHIKKRLSPKESISIKLVELHIAATPELPPQFHTTNGLPPHLMAPLKKALDQARPAFSTVLHTLKPDLVVYDFLQPWAPEEAALQNIPAVLFFTTGAATISLFSTHFLEPASEYPFPAIYFREHECPILARMVNSTSGDSGDRIRFRDSIRRSSEVVLIKSFREIEGKYIDFLSELTHKNFIPVGPLVQNLRRNMEHEERDNAIIAWLDRKDRRSTVFASFGSEYYLSENEVEEIAHGLEMSGVNFVWAVRFPAGERSKVDEKLPEGFAERVRERGMVVEGWAPQRRILSRPSVGGFMSHCGWSSVMEGAYSGVPIIAVPMNLDQPLNARLVVEVGFGEEVVRNRAGRLEREEVARVVRRVVVERSGEEVRRRAAEMSERMREKGEEEVEGVVEEVGRLCRRSERVNLESENSMEELDVMMEENRQGMLSENA 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 (00:12:16)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/da699422f52278/tmp/folded.pdb (00:12:16)
[INFO] Main: Simulation completed successfully. (00:20:51)
|
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 | -0.0736 | |
| 2 | D | A | -1.8908 | |
| 3 | T | A | -1.8703 | |
| 4 | R | A | -2.8848 | |
| 5 | S | A | -2.3812 | |
| 6 | R | A | -2.5753 | |
| 7 | S | A | -1.5505 | |
| 8 | I | A | -0.8152 | |
| 9 | R | A | -0.7530 | |
| 10 | V | A | 0.0000 | |
| 11 | F | 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 | -0.8914 | |
| 19 | G | A | -0.9712 | |
| 20 | H | A | -0.5025 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.6659 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | Q | A | -0.6112 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.6590 | |
| 30 | S | A | -1.0808 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -1.0108 | |
| 33 | N | A | -1.9601 | |
| 34 | R | A | -1.5801 | |
| 35 | N | A | -1.9468 | |
| 36 | F | A | 0.0000 | |
| 37 | V | A | -0.2211 | |
| 38 | V | A | 0.0000 | |
| 39 | Y | A | -0.0563 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | Q | A | -1.7843 | |
| 45 | I | A | -0.8456 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | D | A | -1.9958 | |
| 49 | H | A | -1.9811 | |
| 50 | I | A | 0.0000 | |
| 51 | K | A | -3.1903 | |
| 52 | K | A | -3.2638 | |
| 53 | R | A | -2.6826 | |
| 54 | L | A | -1.6341 | |
| 55 | S | A | -1.1971 | |
| 56 | P | A | -0.9377 | |
| 57 | K | A | -1.3646 | |
| 58 | E | A | 0.0000 | |
| 59 | S | A | -0.2472 | |
| 60 | I | A | 1.2692 | |
| 61 | S | A | 0.0229 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.3857 | |
| 64 | L | A | -0.6300 | |
| 65 | V | A | -0.5226 | |
| 66 | E | A | -1.5102 | |
| 67 | L | A | 0.0000 | |
| 68 | H | A | -1.4777 | |
| 69 | I | A | 0.0000 | |
| 70 | A | A | -0.4209 | |
| 71 | A | A | -0.5920 | |
| 72 | T | A | -0.7899 | |
| 73 | P | A | -1.1795 | |
| 74 | E | A | -1.9409 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.9365 | |
| 77 | P | A | -1.1195 | |
| 78 | Q | A | -1.2904 | |
| 79 | F | A | -0.5462 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.7184 | |
| 83 | N | A | -1.3056 | |
| 84 | G | A | -1.1033 | |
| 85 | L | A | -0.6676 | |
| 86 | P | A | -0.4855 | |
| 87 | P | A | -0.6850 | |
| 88 | H | A | -1.0177 | |
| 89 | L | A | 0.0000 | |
| 90 | M | A | -0.2055 | |
| 91 | A | A | -0.5242 | |
| 92 | P | A | -0.8762 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | 0.0000 | |
| 95 | K | A | -2.0087 | |
| 96 | A | A | -1.3653 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -1.8670 | |
| 99 | Q | A | -2.0558 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -1.6569 | |
| 102 | P | A | -1.0382 | |
| 103 | A | A | -1.0200 | |
| 104 | F | A | 0.0000 | |
| 105 | S | A | -0.6300 | |
| 106 | T | A | -0.7196 | |
| 107 | V | A | -0.6179 | |
| 108 | L | A | 0.0000 | |
| 109 | H | A | -1.3608 | |
| 110 | T | A | -0.8633 | |
| 111 | L | A | -0.8446 | |
| 112 | K | A | -2.1625 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.2920 | |
| 115 | L | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | V | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | F | A | 0.1327 | |
| 121 | L | A | 0.0000 | |
| 122 | Q | A | 0.0000 | |
| 123 | P | A | -0.5835 | |
| 124 | W | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -1.0462 | |
| 128 | E | A | -0.7109 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -0.2811 | |
| 131 | L | A | 0.6650 | |
| 132 | Q | A | -0.6794 | |
| 133 | N | A | -1.4127 | |
| 134 | I | A | 0.0000 | |
| 135 | P | A | -0.8712 | |
| 136 | A | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | L | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | T | A | 0.0000 | |
| 142 | T | A | -0.1805 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | T | A | 0.0000 | |
| 147 | I | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | L | A | 0.0831 | |
| 150 | F | A | -0.1269 | |
| 151 | S | A | 0.0000 | |
| 152 | T | A | 0.0000 | |
| 153 | H | A | -1.0551 | |
| 154 | F | A | -0.5097 | |
| 155 | L | A | -0.6800 | |
| 156 | E | A | -1.3900 | |
| 157 | P | A | -1.1658 | |
| 158 | A | A | -0.9106 | |
| 159 | S | A | -1.4697 | |
| 160 | E | A | -2.1150 | |
| 161 | Y | A | -0.9857 | |
| 162 | P | A | -0.5491 | |
| 163 | F | A | -0.1906 | |
| 164 | P | A | -0.2324 | |
| 165 | A | A | 0.0785 | |
| 166 | I | A | 0.0000 | |
| 167 | Y | A | 0.1952 | |
| 168 | F | A | -0.4756 | |
| 169 | R | A | -2.1779 | |
| 170 | E | A | -2.6364 | |
| 171 | H | A | -2.0679 | |
| 172 | E | A | 0.0000 | |
| 173 | C | A | -0.5454 | |
| 174 | P | A | -0.6539 | |
| 175 | I | A | 0.0413 | |
| 176 | L | A | 0.0783 | |
| 177 | A | A | -0.7831 | |
| 178 | R | A | -1.7514 | |
| 179 | M | A | -0.8007 | |
| 180 | V | A | -0.9965 | |
| 181 | N | A | -1.8833 | |
| 182 | S | A | -1.2492 | |
| 183 | T | A | -1.0059 | |
| 184 | S | A | 0.0000 | |
| 185 | G | A | -1.8094 | |
| 186 | D | A | -2.0622 | |
| 187 | S | A | -1.0739 | |
| 188 | G | A | -0.7911 | |
| 189 | D | A | -0.6501 | |
| 190 | R | A | -0.8733 | |
| 191 | I | A | 0.0310 | |
| 192 | R | A | 0.0000 | |
| 193 | F | A | 0.0000 | |
| 194 | R | A | -1.3645 | |
| 195 | D | A | -1.1920 | |
| 196 | S | A | 0.0000 | |
| 197 | I | A | 0.0000 | |
| 198 | R | A | -2.3258 | |
| 199 | R | A | -2.0279 | |
| 200 | S | A | 0.0000 | |
| 201 | S | A | -1.4845 | |
| 202 | E | A | -2.6221 | |
| 203 | V | A | 0.0000 | |
| 204 | V | A | 0.0000 | |
| 205 | L | A | 0.0000 | |
| 206 | I | A | 0.0000 | |
| 207 | K | A | 0.0000 | |
| 208 | S | A | 0.0000 | |
| 209 | F | A | 0.0000 | |
| 210 | R | A | -2.0434 | |
| 211 | E | A | -2.1233 | |
| 212 | I | A | 0.0000 | |
| 213 | E | A | 0.0000 | |
| 214 | G | A | -1.6095 | |
| 215 | K | A | -1.7188 | |
| 216 | Y | A | 0.0000 | |
| 217 | I | A | 0.0000 | |
| 218 | D | A | -1.9023 | |
| 219 | F | A | -1.1712 | |
| 220 | L | A | 0.0000 | |
| 221 | S | A | -1.9396 | |
| 222 | E | A | -2.3985 | |
| 223 | L | A | -1.1328 | |
| 224 | T | A | 0.0000 | |
| 225 | H | A | -2.3042 | |
| 226 | K | A | -2.4197 | |
| 227 | N | A | -2.3040 | |
| 228 | F | A | 0.0000 | |
| 229 | I | A | -0.4441 | |
| 230 | P | A | -0.3551 | |
| 231 | V | A | 0.0000 | |
| 232 | G | A | 0.0000 | |
| 233 | P | A | 0.0000 | |
| 234 | L | A | 0.0000 | |
| 235 | V | A | -0.4711 | |
| 236 | Q | A | -1.4252 | |
| 237 | N | A | -1.5994 | |
| 238 | L | A | -0.6818 | |
| 239 | R | A | -1.7620 | |
| 240 | R | A | -2.4960 | |
| 241 | N | A | -2.3635 | |
| 242 | M | A | -1.1563 | |
| 243 | E | A | -2.4154 | |
| 244 | H | A | -2.5371 | |
| 245 | E | A | -2.7323 | |
| 246 | E | A | -3.0075 | |
| 247 | R | A | -2.5281 | |
| 248 | D | A | 0.0000 | |
| 249 | N | A | -1.9395 | |
| 250 | A | A | -1.1981 | |
| 251 | I | A | 0.0000 | |
| 252 | I | A | -1.0784 | |
| 253 | A | A | -1.1354 | |
| 254 | W | A | -1.0112 | |
| 255 | L | A | 0.0000 | |
| 256 | D | A | -3.2879 | |
| 257 | R | A | -3.3648 | |
| 258 | K | A | -3.2859 | |
| 259 | D | A | -3.8211 | |
| 260 | R | A | -3.7469 | |
| 261 | R | A | -2.0761 | |
| 262 | S | A | -1.3939 | |
| 263 | T | A | 0.0000 | |
| 264 | V | A | 0.0000 | |
| 265 | F | A | 0.0000 | |
| 266 | A | A | 0.0000 | |
| 267 | S | A | -0.0955 | |
| 268 | F | A | 0.0000 | |
| 269 | G | A | -0.5246 | |
| 270 | S | A | -0.9278 | |
| 271 | E | A | -1.5506 | |
| 272 | Y | A | -0.3244 | |
| 273 | Y | A | 0.1422 | |
| 274 | L | A | -0.2149 | |
| 275 | S | A | -1.0585 | |
| 276 | E | A | -2.4377 | |
| 277 | N | A | -2.2362 | |
| 278 | E | A | 0.0000 | |
| 279 | V | A | 0.0000 | |
| 280 | E | A | -2.3042 | |
| 281 | E | A | -2.2304 | |
| 282 | I | A | 0.0000 | |
| 283 | A | A | 0.0000 | |
| 284 | H | A | -1.0776 | |
| 285 | G | A | 0.0000 | |
| 286 | L | A | 0.0000 | |
| 287 | E | A | -0.6537 | |
| 288 | M | A | -0.7563 | |
| 289 | S | A | 0.0000 | |
| 290 | G | A | -0.5828 | |
| 291 | V | A | 0.0000 | |
| 292 | N | A | -1.2532 | |
| 293 | F | A | 0.0000 | |
| 294 | V | A | 0.0000 | |
| 295 | W | A | 0.0000 | |
| 296 | A | A | 0.0000 | |
| 297 | V | A | 0.0000 | |
| 298 | R | A | -0.6919 | |
| 299 | F | A | -1.1084 | |
| 300 | P | A | -0.9921 | |
| 301 | A | A | -1.0909 | |
| 302 | G | A | -1.7154 | |
| 303 | E | A | -2.8810 | |
| 304 | R | A | -3.3066 | |
| 305 | S | A | -3.1226 | |
| 306 | K | A | -3.8015 | |
| 307 | V | A | -2.8037 | |
| 308 | D | A | -3.5933 | |
| 309 | E | A | -3.9737 | |
| 310 | K | A | -3.1161 | |
| 311 | L | A | 0.0000 | |
| 312 | P | A | -2.2209 | |
| 313 | E | A | -3.0372 | |
| 314 | G | A | -2.1239 | |
| 315 | F | A | 0.0000 | |
| 316 | A | A | -2.5722 | |
| 317 | E | A | -3.5069 | |
| 318 | R | A | -3.1353 | |
| 319 | V | A | 0.0000 | |
| 320 | R | A | -3.6716 | |
| 321 | E | A | -3.2726 | |
| 322 | R | A | -1.9940 | |
| 323 | G | A | -1.5282 | |
| 324 | M | A | -0.5323 | |
| 325 | V | A | -0.2890 | |
| 326 | V | A | 0.0000 | |
| 327 | E | A | -1.6565 | |
| 328 | G | A | -0.7142 | |
| 329 | W | A | -0.2004 | |
| 330 | A | A | 0.0000 | |
| 331 | P | A | 0.0000 | |
| 332 | Q | A | -0.2161 | |
| 333 | R | A | -0.7058 | |
| 334 | R | A | -0.8118 | |
| 335 | I | A | 0.0000 | |
| 336 | L | A | 0.0000 | |
| 337 | S | A | -0.3072 | |
| 338 | R | A | -1.3496 | |
| 339 | P | A | -1.9189 | |
| 340 | S | A | 0.0000 | |
| 341 | V | A | 0.0000 | |
| 342 | G | A | 0.0000 | |
| 343 | G | A | 0.0000 | |
| 344 | F | A | 0.0000 | |
| 345 | M | A | 0.0000 | |
| 346 | S | A | 0.0000 | |
| 347 | H | A | -0.2264 | |
| 348 | C | A | 0.0000 | |
| 349 | G | A | -0.2299 | |
| 350 | W | A | 0.0000 | |
| 351 | S | A | -0.2887 | |
| 352 | S | A | 0.0000 | |
| 353 | V | A | 0.0000 | |
| 354 | M | A | 0.0000 | |
| 355 | E | A | 0.0000 | |
| 356 | G | A | 0.0000 | |
| 357 | A | A | 0.0000 | |
| 358 | Y | A | -0.6375 | |
| 359 | S | A | -0.4911 | |
| 360 | G | A | 0.0000 | |
| 361 | V | A | 0.0000 | |
| 362 | P | A | 0.0000 | |
| 363 | I | A | 0.0000 | |
| 364 | I | A | 0.0000 | |
| 365 | A | A | 0.0000 | |
| 366 | V | A | 0.0000 | |
| 367 | P | A | 0.0000 | |
| 368 | M | A | 0.0000 | |
| 369 | N | A | 0.0086 | |
| 370 | L | A | 0.5871 | |
| 371 | D | A | 0.1764 | |
| 372 | Q | A | -0.0643 | |
| 373 | P | A | 0.0000 | |
| 374 | L | A | 0.0000 | |
| 375 | N | A | 0.0000 | |
| 376 | A | A | 0.0000 | |
| 377 | R | A | 0.0000 | |
| 378 | L | A | 0.0000 | |
| 379 | V | A | 0.0000 | |
| 380 | V | A | 0.6936 | |
| 381 | E | A | -0.0930 | |
| 382 | V | A | -0.0228 | |
| 383 | G | A | -0.3021 | |
| 384 | F | A | 0.0000 | |
| 385 | G | A | 0.0000 | |
| 386 | E | A | 0.1383 | |
| 387 | E | A | 0.4414 | |
| 388 | V | A | 0.0000 | |
| 389 | V | A | 0.8361 | |
| 390 | R | A | -1.0480 | |
| 391 | N | A | -1.6957 | |
| 392 | R | A | -2.6656 | |
| 393 | A | A | -1.8546 | |
| 394 | G | A | -2.0668 | |
| 395 | R | A | -2.5754 | |
| 396 | L | A | 0.0000 | |
| 397 | E | A | -2.4287 | |
| 398 | R | A | -2.5741 | |
| 399 | E | A | -2.8219 | |
| 400 | E | A | -1.9560 | |
| 401 | V | A | 0.0000 | |
| 402 | A | A | 0.0000 | |
| 403 | R | A | -2.6572 | |
| 404 | V | A | 0.0000 | |
| 405 | V | A | 0.0000 | |
| 406 | R | A | -2.2765 | |
| 407 | R | A | -2.3644 | |
| 408 | V | A | 0.0000 | |
| 409 | V | A | 0.0000 | |
| 410 | V | A | -0.4914 | |
| 411 | E | A | -2.7113 | |
| 412 | R | A | -3.1311 | |
| 413 | S | A | -2.2267 | |
| 414 | G | A | 0.0000 | |
| 415 | E | A | -2.8679 | |
| 416 | E | A | -2.4697 | |
| 417 | V | A | -1.4290 | |
| 418 | R | A | -1.9747 | |
| 419 | R | A | -2.5467 | |
| 420 | R | A | -2.2523 | |
| 421 | A | A | 0.0000 | |
| 422 | A | A | -1.6301 | |
| 423 | E | A | -2.0252 | |
| 424 | M | A | 0.0000 | |
| 425 | S | A | 0.0000 | |
| 426 | E | A | -3.6576 | |
| 427 | R | A | -3.4665 | |
| 428 | M | A | 0.0000 | |
| 429 | R | A | -4.3285 | |
| 430 | E | A | -4.5433 | |
| 431 | K | A | -4.3110 | |
| 432 | G | A | -3.5842 | |
| 433 | E | A | -4.0699 | |
| 434 | E | A | -4.0116 | |
| 435 | E | A | -2.3973 | |
| 436 | V | A | 0.0000 | |
| 437 | E | A | -2.8821 | |
| 438 | G | A | -2.1111 | |
| 439 | V | A | 0.0000 | |
| 440 | V | A | -1.7915 | |
| 441 | E | A | -2.5232 | |
| 442 | E | A | -1.8600 | |
| 443 | V | A | 0.0000 | |
| 444 | G | A | -2.0134 | |
| 445 | R | A | -2.7920 | |
| 446 | L | A | 0.0000 | |
| 447 | C | A | 0.0000 | |
| 448 | R | A | -4.0291 | |
| 449 | R | A | -3.9539 | |
| 450 | S | A | -3.0829 | |
| 451 | E | A | -3.7173 | |
| 452 | R | A | -3.4233 | |
| 453 | V | A | -1.9711 | |
| 454 | N | A | -2.2210 | |
| 455 | L | A | -1.4937 | |
| 456 | E | A | -2.6287 | |
| 457 | S | A | -2.1753 | |
| 458 | E | A | -3.1011 | |
| 459 | N | A | -3.4734 | |
| 460 | S | A | -2.3325 | |
| 461 | M | A | -1.6655 | |
| 462 | E | A | -3.0674 | |
| 463 | E | A | -2.7010 | |
| 464 | L | A | -1.4052 | |
| 465 | D | A | -2.3164 | |
| 466 | V | A | -1.0558 | |
| 467 | M | A | -1.1940 | |
| 468 | M | A | -1.9498 | |
| 469 | E | A | -3.4084 | |
| 470 | E | A | -3.2983 | |
| 471 | N | A | -2.9972 | |
| 472 | R | A | -2.8564 | |
| 473 | Q | A | -2.7935 | |
| 474 | G | A | -2.1305 | |
| 475 | M | A | -0.8321 | |
| 476 | L | A | -0.2705 | |
| 477 | S | A | -1.0080 | |
| 478 | E | A | -1.9552 | |
| 479 | N | A | -1.5046 | |
| 480 | A | A | -0.6916 |
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 | -0.9651 | 2.6225 | View | CSV | PDB |
| 4.5 | -1.046 | 2.5894 | View | CSV | PDB |
| 5.0 | -1.1531 | 2.5443 | View | CSV | PDB |
| 5.5 | -1.2681 | 2.4949 | View | CSV | PDB |
| 6.0 | -1.3719 | 2.4487 | View | CSV | PDB |
| 6.5 | -1.4492 | 2.4135 | View | CSV | PDB |
| 7.0 | -1.4931 | 2.3934 | View | CSV | PDB |
| 7.5 | -1.5095 | 2.3848 | View | CSV | PDB |
| 8.0 | -1.51 | 2.3817 | View | CSV | PDB |
| 8.5 | -1.5017 | 2.5236 | View | CSV | PDB |
| 9.0 | -1.487 | 2.7233 | 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