| Chain sequence(s) |
A: ASPGRTITVGPRGNASNAAPSDSPRNASAPRTTPCPPQPRKATKSKASTAKPAPPPKTGPPKTSSEPVRCNRHDPLARYGSRVQIRCRFPNSTRTEFRLQIWRYACATDAEIGTAPSLEEVMVNVSAPPGGQLVYDSAPNRTDPHVIWAEGAGPGASPRLYSVVGPLGRQRLIIEELTLETQGMYYWVWGRTDRPSAYGTWVRVRVFRPPSLTIHPHAVLEGQPFKATCTAATYYPGNRAEFVWFEDGRRVFDPAQIHTQTQENPDGFSTVSTVTSAAVGGQGPPRTFTCQLTWHRDSVSFSRRNASGTASVLPRPTITMEFTGDHAVCTAGCVPEGVTFAWFLGDDSSPAEKVAVASQTSCGRPGTATIRSTLPVSYEQTEYICRLAGYPDGIPVLEGGSGGSHHHHHHHH
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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:03:29)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/77d3b800d879fc5/tmp/folded.pdb (00:03:29)
[INFO] Main: Simulation completed successfully. (00:05:03)
|
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 | A | A | -0.2220 | |
| 2 | S | A | -0.7607 | |
| 3 | P | A | -1.1874 | |
| 4 | G | A | -1.7001 | |
| 5 | R | A | -2.4175 | |
| 6 | T | A | -1.8398 | |
| 7 | I | A | -1.2299 | |
| 8 | T | A | -0.8477 | |
| 9 | V | A | 0.0000 | |
| 10 | G | A | -0.9800 | |
| 11 | P | A | -1.2934 | |
| 12 | R | A | -2.0933 | |
| 13 | G | A | -2.1159 | |
| 14 | N | A | -2.1161 | |
| 15 | A | A | -1.5674 | |
| 16 | S | A | -1.3225 | |
| 17 | N | A | -1.4226 | |
| 18 | A | A | -0.5418 | |
| 19 | A | A | -0.3956 | |
| 20 | P | A | -0.8597 | |
| 21 | S | A | -1.7493 | |
| 22 | D | A | -2.8662 | |
| 23 | S | A | -2.5057 | |
| 24 | P | A | -2.7304 | |
| 25 | R | A | -2.9642 | |
| 26 | N | A | -2.4474 | |
| 27 | A | A | -1.9504 | |
| 28 | S | A | -1.4518 | |
| 29 | A | A | 0.0000 | |
| 30 | P | A | -1.4548 | |
| 31 | R | A | -1.9979 | |
| 32 | T | A | -1.0603 | |
| 33 | T | A | -0.6217 | |
| 34 | P | A | -0.4992 | |
| 35 | C | A | -0.3981 | |
| 36 | P | A | -0.3466 | |
| 37 | P | A | -0.7685 | |
| 38 | Q | A | -1.3983 | |
| 39 | P | A | -1.7539 | |
| 40 | R | A | -2.9510 | |
| 41 | K | A | -2.8719 | |
| 42 | A | A | -1.6561 | |
| 43 | T | A | -1.7740 | |
| 44 | K | A | -2.3087 | |
| 45 | S | A | 0.0000 | |
| 46 | K | A | -1.4383 | |
| 47 | A | A | 0.0000 | |
| 48 | S | A | -1.2795 | |
| 49 | T | A | -1.1624 | |
| 50 | A | A | -1.1692 | |
| 51 | K | A | -2.1127 | |
| 52 | P | A | -1.1579 | |
| 53 | A | A | -0.9015 | |
| 54 | P | A | -1.0019 | |
| 55 | P | A | -1.4324 | |
| 56 | P | A | -1.4130 | |
| 57 | K | A | -2.0375 | |
| 58 | T | A | -1.2286 | |
| 59 | G | A | -1.4208 | |
| 60 | P | A | -1.4382 | |
| 61 | P | A | -1.9454 | |
| 62 | K | A | -2.3886 | |
| 63 | T | A | -1.7006 | |
| 64 | S | A | -1.5466 | |
| 65 | S | A | -1.5089 | |
| 66 | E | A | -2.1402 | |
| 67 | P | A | -1.3151 | |
| 68 | V | A | 0.0000 | |
| 69 | R | A | -2.5973 | |
| 70 | C | A | 0.0000 | |
| 71 | N | A | -2.8250 | |
| 72 | R | A | -2.9190 | |
| 73 | H | A | -1.8278 | |
| 74 | D | A | -0.9460 | |
| 75 | P | A | -1.0086 | |
| 76 | L | A | -0.5040 | |
| 77 | A | A | -1.1940 | |
| 78 | R | A | -2.3326 | |
| 79 | Y | A | -1.5279 | |
| 80 | G | A | -1.6377 | |
| 81 | S | A | -2.1386 | |
| 82 | R | A | -2.8655 | |
| 83 | V | A | 0.0000 | |
| 84 | Q | A | -2.1673 | |
| 85 | I | A | 0.0000 | |
| 86 | R | A | -3.5586 | |
| 87 | C | A | 0.0000 | |
| 88 | R | A | -2.6566 | |
| 89 | F | A | 0.0000 | |
| 90 | P | A | 0.0000 | |
| 91 | N | A | -1.8753 | |
| 92 | S | A | -1.6601 | |
| 93 | T | A | -1.6359 | |
| 94 | R | A | -2.4072 | |
| 95 | T | A | -1.9894 | |
| 96 | E | A | -3.2715 | |
| 97 | F | A | 0.0000 | |
| 98 | R | A | -1.7569 | |
| 99 | L | A | 0.0000 | |
| 100 | Q | A | -0.1180 | |
| 101 | I | A | 0.0000 | |
| 102 | W | A | -0.0254 | |
| 103 | R | A | -0.1693 | |
| 104 | Y | A | 0.0000 | |
| 105 | A | A | -0.5315 | |
| 106 | C | A | 0.0000 | |
| 107 | A | A | -0.8205 | |
| 108 | T | A | -0.7927 | |
| 109 | D | A | -1.5167 | |
| 110 | A | A | -1.3243 | |
| 111 | E | A | -2.0317 | |
| 112 | I | A | -1.0769 | |
| 113 | G | A | -1.1008 | |
| 114 | T | A | -0.5929 | |
| 115 | A | A | -0.2319 | |
| 116 | P | A | -0.2909 | |
| 117 | S | A | 0.1136 | |
| 118 | L | A | 0.3015 | |
| 119 | E | A | -1.1837 | |
| 120 | E | A | -2.1722 | |
| 121 | V | A | -1.6348 | |
| 122 | M | A | 0.0000 | |
| 123 | V | A | -1.0805 | |
| 124 | N | A | -1.3030 | |
| 125 | V | A | -0.5972 | |
| 126 | S | A | -0.5009 | |
| 127 | A | A | -0.3207 | |
| 128 | P | A | -0.3337 | |
| 129 | P | A | -0.5492 | |
| 130 | G | A | -0.4138 | |
| 131 | G | A | 0.0000 | |
| 132 | Q | A | 0.2679 | |
| 133 | L | A | 0.0000 | |
| 134 | V | A | 0.0000 | |
| 135 | Y | A | 0.1660 | |
| 136 | D | A | 0.0000 | |
| 137 | S | A | -0.8369 | |
| 138 | A | A | -1.4328 | |
| 139 | P | A | -1.7850 | |
| 140 | N | A | -2.5824 | |
| 141 | R | A | -3.0410 | |
| 142 | T | A | -2.3897 | |
| 143 | D | A | -2.4726 | |
| 144 | P | A | -1.5983 | |
| 145 | H | A | -0.9561 | |
| 146 | V | A | 0.2378 | |
| 147 | I | A | 1.4452 | |
| 148 | W | A | 0.6853 | |
| 149 | A | A | 0.0000 | |
| 150 | E | A | -1.8626 | |
| 151 | G | A | 0.0000 | |
| 152 | A | A | -0.8140 | |
| 153 | G | A | -0.6180 | |
| 154 | P | A | -0.7394 | |
| 155 | G | A | -0.9737 | |
| 156 | A | A | -1.3447 | |
| 157 | S | A | -1.1700 | |
| 158 | P | A | -1.5750 | |
| 159 | R | A | -2.5128 | |
| 160 | L | A | -1.7598 | |
| 161 | Y | A | 0.0000 | |
| 162 | S | A | -0.1619 | |
| 163 | V | A | 0.1915 | |
| 164 | V | A | 0.3423 | |
| 165 | G | A | -0.6367 | |
| 166 | P | A | -0.5301 | |
| 167 | L | A | -0.3465 | |
| 168 | G | A | 0.0000 | |
| 169 | R | A | -2.5852 | |
| 170 | Q | A | -1.5768 | |
| 171 | R | A | -1.9762 | |
| 172 | L | A | 0.0000 | |
| 173 | I | A | 0.0000 | |
| 174 | I | A | 0.0000 | |
| 175 | E | A | -2.1478 | |
| 176 | E | A | -2.4320 | |
| 177 | L | A | 0.0000 | |
| 178 | T | A | -1.1416 | |
| 179 | L | A | 0.0000 | |
| 180 | E | A | -1.2113 | |
| 181 | T | A | 0.0000 | |
| 182 | Q | A | 0.0000 | |
| 183 | G | A | 0.0000 | |
| 184 | M | A | 0.0000 | |
| 185 | Y | A | 0.0000 | |
| 186 | Y | A | 0.0000 | |
| 187 | W | A | 0.0000 | |
| 188 | V | A | 0.0000 | |
| 189 | W | A | 0.0000 | |
| 190 | G | A | 0.0000 | |
| 191 | R | A | -2.7090 | |
| 192 | T | A | -2.4400 | |
| 193 | D | A | -2.5968 | |
| 194 | R | A | -2.1142 | |
| 195 | P | A | -1.4983 | |
| 196 | S | A | -0.9432 | |
| 197 | A | A | 0.0000 | |
| 198 | Y | A | 0.0000 | |
| 199 | G | A | 0.0000 | |
| 200 | T | A | 0.0000 | |
| 201 | W | A | 0.0000 | |
| 202 | V | A | 0.0000 | |
| 203 | R | A | 0.0000 | |
| 204 | V | A | 0.0000 | |
| 205 | R | A | -0.5079 | |
| 206 | V | A | 0.0000 | |
| 207 | F | A | 0.0000 | |
| 208 | R | A | -1.1729 | |
| 209 | P | A | -0.5851 | |
| 210 | P | A | 0.0000 | |
| 211 | S | A | -0.3695 | |
| 212 | L | A | -0.4155 | |
| 213 | T | A | -0.3043 | |
| 214 | I | A | -0.1234 | |
| 215 | H | A | -0.5772 | |
| 216 | P | A | -0.5522 | |
| 217 | H | A | 0.0000 | |
| 218 | A | A | 0.0000 | |
| 219 | V | A | 0.0000 | |
| 220 | L | A | 0.0000 | |
| 221 | E | A | -1.0319 | |
| 222 | G | A | -0.9821 | |
| 223 | Q | A | -0.7769 | |
| 224 | P | A | -0.3411 | |
| 225 | F | A | 0.0000 | |
| 226 | K | A | 0.0000 | |
| 227 | A | A | 0.0000 | |
| 228 | T | A | 0.0000 | |
| 229 | C | A | 0.0000 | |
| 230 | T | A | -0.0156 | |
| 231 | A | A | 0.0000 | |
| 232 | A | A | -0.1831 | |
| 233 | T | A | -0.6936 | |
| 234 | Y | A | 0.0000 | |
| 235 | Y | A | 0.0000 | |
| 236 | P | A | -0.9648 | |
| 237 | G | A | 0.0000 | |
| 238 | N | A | -2.6074 | |
| 239 | R | A | -1.7565 | |
| 240 | A | A | -1.6099 | |
| 241 | E | A | -2.1770 | |
| 242 | F | A | -1.1360 | |
| 243 | V | A | 0.0000 | |
| 244 | W | A | 0.0000 | |
| 245 | F | A | -1.3015 | |
| 246 | E | A | -1.8854 | |
| 247 | D | A | -2.3612 | |
| 248 | G | A | -2.2883 | |
| 249 | R | A | -2.8484 | |
| 250 | R | A | -2.1213 | |
| 251 | V | A | -0.5042 | |
| 252 | F | A | 0.8754 | |
| 253 | D | A | -0.3867 | |
| 254 | P | A | -0.3121 | |
| 255 | A | A | -0.2979 | |
| 256 | Q | A | -0.2556 | |
| 257 | I | A | -0.0825 | |
| 258 | H | A | -0.9655 | |
| 259 | T | A | -1.0090 | |
| 260 | Q | A | -1.3878 | |
| 261 | T | A | -1.8414 | |
| 262 | Q | A | -2.4741 | |
| 263 | E | A | -3.2329 | |
| 264 | N | A | -1.6378 | |
| 265 | P | A | -1.3710 | |
| 266 | D | A | -1.3242 | |
| 267 | G | A | 0.0000 | |
| 268 | F | A | 0.0000 | |
| 269 | S | A | -1.2358 | |
| 270 | T | A | 0.0000 | |
| 271 | V | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | T | A | -0.4124 | |
| 274 | V | A | 0.0000 | |
| 275 | T | A | -0.1696 | |
| 276 | S | A | 0.0000 | |
| 277 | A | A | -0.0086 | |
| 278 | A | A | -0.2567 | |
| 279 | V | A | -0.3451 | |
| 280 | G | A | 0.0000 | |
| 281 | G | A | -1.2528 | |
| 282 | Q | A | -1.6379 | |
| 283 | G | A | -1.0233 | |
| 284 | P | A | -0.7690 | |
| 285 | P | A | -0.7886 | |
| 286 | R | A | -0.9014 | |
| 287 | T | A | -1.0779 | |
| 288 | F | A | 0.0000 | |
| 289 | T | A | -1.0763 | |
| 290 | C | A | 0.0000 | |
| 291 | Q | A | -1.6825 | |
| 292 | L | A | 0.0000 | |
| 293 | T | A | 0.0000 | |
| 294 | W | A | 0.0000 | |
| 295 | H | A | -0.5852 | |
| 296 | R | A | -0.2772 | |
| 297 | D | A | 0.1045 | |
| 298 | S | A | 0.5321 | |
| 299 | V | A | 1.7865 | |
| 300 | S | A | 1.1761 | |
| 301 | F | A | 1.0077 | |
| 302 | S | A | -0.7424 | |
| 303 | R | A | -2.7622 | |
| 304 | R | A | -2.9571 | |
| 305 | N | A | -2.3998 | |
| 306 | A | A | -1.0272 | |
| 307 | S | A | -0.5656 | |
| 308 | G | A | -0.3133 | |
| 309 | T | A | -0.4952 | |
| 310 | A | A | 0.0000 | |
| 311 | S | A | -0.1167 | |
| 312 | V | A | -0.0071 | |
| 313 | L | A | -0.0741 | |
| 314 | P | A | 0.0000 | |
| 315 | R | A | -0.8228 | |
| 316 | P | A | -0.4371 | |
| 317 | T | A | -0.2964 | |
| 318 | I | A | 0.0000 | |
| 319 | T | A | -0.4837 | |
| 320 | M | A | 0.0000 | |
| 321 | E | A | -1.1489 | |
| 322 | F | A | 0.0000 | |
| 323 | T | A | -1.2141 | |
| 324 | G | A | -1.5563 | |
| 325 | D | A | -1.9134 | |
| 326 | H | A | -1.2455 | |
| 327 | A | A | 0.0000 | |
| 328 | V | A | -0.2752 | |
| 329 | C | A | 0.0000 | |
| 330 | T | A | -0.7799 | |
| 331 | A | A | 0.0000 | |
| 332 | G | A | -0.4798 | |
| 333 | C | A | -0.6965 | |
| 334 | V | A | 0.0000 | |
| 335 | P | A | -1.3623 | |
| 336 | E | A | -2.3922 | |
| 337 | G | A | -1.5275 | |
| 338 | V | A | 0.0000 | |
| 339 | T | A | -0.9833 | |
| 340 | F | A | 0.0000 | |
| 341 | A | A | -0.3572 | |
| 342 | W | A | 0.0000 | |
| 343 | F | A | -1.1688 | |
| 344 | L | A | 0.0000 | |
| 345 | G | A | -2.3259 | |
| 346 | D | A | -2.9882 | |
| 347 | D | A | -2.8738 | |
| 348 | S | A | -1.6831 | |
| 349 | S | A | -1.4105 | |
| 350 | P | A | -1.1622 | |
| 351 | A | A | -1.3316 | |
| 352 | E | A | -2.0892 | |
| 353 | K | A | -1.1911 | |
| 354 | V | A | 0.6229 | |
| 355 | A | A | 0.9694 | |
| 356 | V | A | 1.7553 | |
| 357 | A | A | 0.3918 | |
| 358 | S | A | -0.8286 | |
| 359 | Q | A | -1.9003 | |
| 360 | T | A | -1.0074 | |
| 361 | S | A | -0.8578 | |
| 362 | C | A | -0.7236 | |
| 363 | G | A | -1.1283 | |
| 364 | R | A | -1.6563 | |
| 365 | P | A | -1.3746 | |
| 366 | G | A | -1.4696 | |
| 367 | T | A | -1.4684 | |
| 368 | A | A | 0.0000 | |
| 369 | T | A | -1.1485 | |
| 370 | I | A | 0.0000 | |
| 371 | R | A | -1.3604 | |
| 372 | S | A | 0.0000 | |
| 373 | T | A | 0.4436 | |
| 374 | L | A | 0.0000 | |
| 375 | P | A | -0.1438 | |
| 376 | V | A | -0.5601 | |
| 377 | S | A | -0.2470 | |
| 378 | Y | A | 0.1851 | |
| 379 | E | A | -1.5185 | |
| 380 | Q | A | -1.2968 | |
| 381 | T | A | -1.0269 | |
| 382 | E | A | -1.8392 | |
| 383 | Y | A | 0.0000 | |
| 384 | I | A | -0.0794 | |
| 385 | C | A | 0.0000 | |
| 386 | R | A | -0.5312 | |
| 387 | L | A | 0.0000 | |
| 388 | A | A | -0.3758 | |
| 389 | G | A | -0.9914 | |
| 390 | Y | A | -0.9171 | |
| 391 | P | A | -1.1038 | |
| 392 | D | A | -2.2337 | |
| 393 | G | A | 0.0000 | |
| 394 | I | A | 0.0000 | |
| 395 | P | A | 0.0000 | |
| 396 | V | A | 0.0000 | |
| 397 | L | A | -0.8635 | |
| 398 | E | A | -1.9412 | |
| 399 | G | A | -1.4739 | |
| 400 | G | A | -1.5152 | |
| 401 | S | A | -1.4662 | |
| 402 | G | A | -1.8458 | |
| 403 | G | A | -1.4905 | |
| 404 | S | A | -1.5807 | |
| 405 | H | A | -1.8317 | |
| 406 | H | A | -1.6124 | |
| 407 | H | A | -1.4595 | |
| 408 | H | A | -1.9792 | |
| 409 | H | A | -2.5373 | |
| 410 | H | A | -2.6584 | |
| 411 | H | A | -2.6880 | |
| 412 | H | A | -2.1759 |
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 | -0.753 | 3.5602 | View | CSV | PDB |
| 4.5 | -0.8051 | 3.4346 | View | CSV | PDB |
| 5.0 | -0.8681 | 3.3018 | View | CSV | PDB |
| 5.5 | -0.9305 | 3.1665 | View | CSV | PDB |
| 6.0 | -0.9807 | 3.0306 | View | CSV | PDB |
| 6.5 | -1.012 | 2.895 | View | CSV | PDB |
| 7.0 | -1.0268 | 2.8118 | View | CSV | PDB |
| 7.5 | -1.0338 | 2.9586 | View | CSV | PDB |
| 8.0 | -1.0377 | 3.1117 | View | CSV | PDB |
| 8.5 | -1.037 | 3.2664 | View | CSV | PDB |
| 9.0 | -1.0297 | 3.4197 | 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