| Chain sequence(s) |
A: MEYTYDVVIIGSGGAGFSAGLEAIAAGRSAVIIEKMPIIGGNSLISGAEMNVAGSWVQKNMGITDSKELFISDTLKGGDFKGDPEMVKTMVDNAVGAAEWLRDYVKVEFYPDQLFQFGGHSVKRALIPKGHTGAEVISKFSIKADEVGLPIHTNTKAEKLIQDQTGRIVGVEAAHNGKTITYHAKRGVVIATGGFSSNMEMRKKYNPELDERYGSTGHAGGTGDGIVMAEKIHAAAKNMGYIQSYPICSPTSGAIALIADSRFFGAVLINQKGERFVEELERRDVISHAILAQPGRYTYVLWNQDIENVAHTVEMHQGELKEFTKDGLMYKVDTLEEAAKVFNIPEDKLLSTIKDVNHYAATGKDEAFNHRSGLVDLSKGPYWILKATPSVHHTMGGLVVDTRTRVLDEQGKVIPGLFAAGEVTGLTHGTNRLGGNAYTDIIVYGRIAGQEAAK
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 |
| Mutated residues | DQ388A |
| Energy difference between WT (input) and mutated protein (by FoldX) | -1.33513 kcal/mol |
| 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] FoldX: Building mutant model (00:03:23)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:03:45)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/e482af99d7bc876/tmp/folded.pdb (00:03:45)
[INFO] Main: Simulation completed successfully. (00:07:31)
|
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 |
|---|---|---|---|---|
| 0 | M | A | 0.0065 | |
| 130 | E | A | -1.2721 | |
| 131 | Y | A | -0.3203 | |
| 132 | T | A | -0.6912 | |
| 133 | Y | A | -0.6079 | |
| 134 | D | A | 0.0000 | |
| 135 | V | A | 0.0000 | |
| 136 | V | A | 0.0000 | |
| 137 | I | A | 0.0000 | |
| 138 | I | A | 0.0000 | |
| 139 | G | A | -0.1699 | |
| 140 | S | A | 0.0000 | |
| 141 | G | A | -0.1105 | |
| 142 | G | A | 0.0000 | |
| 143 | A | A | 0.0000 | |
| 144 | G | A | 0.0000 | |
| 145 | F | A | 0.0000 | |
| 146 | S | A | 0.0000 | |
| 147 | A | A | 0.0000 | |
| 148 | G | A | 0.0000 | |
| 149 | L | A | 0.0000 | |
| 150 | E | A | 0.0000 | |
| 151 | A | A | 0.0000 | |
| 152 | I | A | -0.1230 | |
| 153 | A | A | -0.1312 | |
| 154 | A | A | -0.6968 | |
| 155 | G | A | -0.6059 | |
| 156 | R | A | -1.2680 | |
| 157 | S | A | -0.7275 | |
| 158 | A | A | 0.0000 | |
| 159 | V | A | 0.0000 | |
| 160 | I | A | 0.0000 | |
| 161 | I | A | 0.0000 | |
| 162 | E | A | 0.0000 | |
| 163 | K | A | -1.1192 | |
| 164 | M | A | -0.3109 | |
| 165 | P | A | -0.0634 | |
| 166 | I | A | 1.0200 | |
| 167 | I | A | 0.7278 | |
| 168 | G | A | 0.0000 | |
| 169 | G | A | 0.1238 | |
| 170 | N | A | -0.1712 | |
| 171 | S | A | 0.1735 | |
| 172 | L | A | 0.7830 | |
| 173 | I | A | 0.9492 | |
| 174 | S | A | 0.3668 | |
| 175 | G | A | 0.0745 | |
| 176 | A | A | 0.0000 | |
| 177 | E | A | -0.2562 | |
| 178 | M | A | 0.0000 | |
| 179 | N | A | 0.0000 | |
| 180 | V | A | 0.0000 | |
| 181 | A | A | 0.0000 | |
| 182 | G | A | -0.5235 | |
| 183 | S | A | 0.0000 | |
| 184 | W | A | -1.0427 | |
| 185 | V | A | 0.0000 | |
| 186 | Q | A | 0.0000 | |
| 187 | K | A | -2.5185 | |
| 188 | N | A | -2.4971 | |
| 189 | M | A | -1.5959 | |
| 190 | G | A | -1.3022 | |
| 191 | I | A | -0.6858 | |
| 192 | T | A | -0.5619 | |
| 193 | D | A | -0.9540 | |
| 194 | S | A | -0.9366 | |
| 195 | K | A | -1.9374 | |
| 196 | E | A | -2.2249 | |
| 197 | L | A | -0.6049 | |
| 198 | F | A | 0.0000 | |
| 199 | I | A | -1.4058 | |
| 200 | S | A | -0.9405 | |
| 201 | D | A | -0.8040 | |
| 202 | T | A | 0.0000 | |
| 203 | L | A | -1.0797 | |
| 204 | K | A | -2.0043 | |
| 205 | G | A | -1.4851 | |
| 206 | G | A | 0.0000 | |
| 207 | D | A | -1.9536 | |
| 208 | F | A | -0.4676 | |
| 209 | K | A | -1.7855 | |
| 210 | G | A | 0.0000 | |
| 211 | D | A | -1.6145 | |
| 212 | P | A | -1.7630 | |
| 213 | E | A | -2.7083 | |
| 214 | M | A | 0.0000 | |
| 215 | V | A | 0.0000 | |
| 216 | K | A | -2.9865 | |
| 217 | T | A | -1.8865 | |
| 218 | M | A | 0.0000 | |
| 219 | V | A | 0.0000 | |
| 220 | D | A | -1.8925 | |
| 221 | N | A | -1.3445 | |
| 222 | A | A | 0.0000 | |
| 223 | V | A | -0.3958 | |
| 224 | G | A | -0.7769 | |
| 225 | A | A | 0.0000 | |
| 226 | A | A | 0.0000 | |
| 227 | E | A | -1.5692 | |
| 228 | W | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | R | A | -2.7537 | |
| 231 | D | A | -2.8734 | |
| 232 | Y | A | -1.4301 | |
| 233 | V | A | 0.0000 | |
| 234 | K | A | -2.8824 | |
| 235 | V | A | 0.0000 | |
| 236 | E | A | -3.0360 | |
| 237 | F | A | 0.0000 | |
| 238 | Y | A | -1.3682 | |
| 239 | P | A | -1.8622 | |
| 240 | D | A | -2.4697 | |
| 241 | Q | A | -1.3979 | |
| 242 | L | A | -0.6909 | |
| 243 | F | A | -0.3676 | |
| 244 | Q | A | -1.0500 | |
| 245 | F | A | -0.7813 | |
| 246 | G | A | -1.4486 | |
| 247 | G | A | -1.3248 | |
| 248 | H | A | 0.0000 | |
| 249 | S | A | -0.4655 | |
| 250 | V | A | -0.4244 | |
| 251 | K | A | -1.0928 | |
| 252 | R | A | 0.0000 | |
| 253 | A | A | 0.0000 | |
| 254 | L | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | P | A | 0.0000 | |
| 257 | K | A | -1.8235 | |
| 258 | G | A | -1.1703 | |
| 259 | H | A | -0.5267 | |
| 260 | T | A | -0.0678 | |
| 261 | G | A | 0.0000 | |
| 262 | A | A | 0.0579 | |
| 263 | E | A | 0.0000 | |
| 264 | V | A | 0.0000 | |
| 265 | I | A | 0.0000 | |
| 266 | S | A | 0.2073 | |
| 267 | K | A | -0.7629 | |
| 268 | F | A | 0.0000 | |
| 269 | S | A | -0.0422 | |
| 270 | I | A | 0.2613 | |
| 271 | K | A | -0.9229 | |
| 272 | A | A | 0.0000 | |
| 273 | D | A | -2.1644 | |
| 274 | E | A | -2.2189 | |
| 275 | V | A | -0.9173 | |
| 276 | G | A | -1.3392 | |
| 277 | L | A | 0.0000 | |
| 278 | P | A | -0.3692 | |
| 279 | I | A | -0.0714 | |
| 280 | H | A | -0.2982 | |
| 281 | T | A | -0.5468 | |
| 282 | N | A | -1.6535 | |
| 283 | T | A | 0.0000 | |
| 284 | K | A | -1.9789 | |
| 285 | A | A | 0.0000 | |
| 286 | E | A | -1.7905 | |
| 287 | K | A | -2.0115 | |
| 288 | L | A | 0.0000 | |
| 289 | I | A | -0.7581 | |
| 290 | Q | A | -1.3998 | |
| 291 | D | A | -1.5952 | |
| 292 | Q | A | -1.8506 | |
| 293 | T | A | -1.4063 | |
| 294 | G | A | -1.4324 | |
| 295 | R | A | -2.0266 | |
| 296 | I | A | 0.0000 | |
| 297 | V | A | -0.8510 | |
| 298 | G | A | 0.0000 | |
| 299 | V | A | 0.0000 | |
| 300 | E | A | -1.7005 | |
| 301 | A | A | 0.0000 | |
| 302 | A | A | -2.0735 | |
| 303 | H | A | -2.1475 | |
| 304 | N | A | -2.4478 | |
| 305 | G | A | -2.0018 | |
| 306 | K | A | -2.2728 | |
| 307 | T | A | -1.6930 | |
| 308 | I | A | 0.0000 | |
| 309 | T | A | -1.0115 | |
| 310 | Y | A | 0.0000 | |
| 311 | H | A | -1.0677 | |
| 312 | A | A | 0.0000 | |
| 313 | K | A | -2.2137 | |
| 314 | R | A | -2.3755 | |
| 315 | G | A | 0.0000 | |
| 316 | V | A | 0.0000 | |
| 317 | V | A | 0.0000 | |
| 318 | I | A | 0.0000 | |
| 319 | A | A | 0.0000 | |
| 320 | T | A | -0.3455 | |
| 321 | G | A | -0.4206 | |
| 322 | G | A | 0.0000 | |
| 323 | F | A | 0.0000 | |
| 324 | S | A | 0.0000 | |
| 325 | S | A | -0.4840 | |
| 326 | N | A | -0.8760 | |
| 327 | M | A | -1.7855 | |
| 328 | E | A | -2.7960 | |
| 329 | M | A | -1.7353 | |
| 330 | R | A | 0.0000 | |
| 331 | K | A | -3.1635 | |
| 332 | K | A | -2.7710 | |
| 333 | Y | A | -1.2675 | |
| 334 | N | A | -1.5859 | |
| 335 | P | A | -2.3592 | |
| 336 | E | A | -2.5765 | |
| 337 | L | A | 0.0000 | |
| 338 | D | A | -3.0970 | |
| 339 | E | A | -3.4062 | |
| 340 | R | A | -3.0758 | |
| 341 | Y | A | 0.0000 | |
| 342 | G | A | -1.1449 | |
| 343 | S | A | -0.4707 | |
| 344 | T | A | 0.0000 | |
| 345 | G | A | -0.3072 | |
| 346 | H | A | -0.3047 | |
| 347 | A | A | -0.2510 | |
| 348 | G | A | -0.3830 | |
| 349 | G | A | 0.0000 | |
| 350 | T | A | -0.3388 | |
| 351 | G | A | 0.0000 | |
| 352 | D | A | -0.5976 | |
| 353 | G | A | 0.0000 | |
| 354 | I | A | 0.0000 | |
| 355 | V | A | -0.2183 | |
| 356 | M | A | 0.0000 | |
| 357 | A | A | 0.0000 | |
| 358 | E | A | -2.8714 | |
| 359 | K | A | -2.7304 | |
| 360 | I | A | 0.0000 | |
| 361 | H | A | -2.7284 | |
| 362 | A | A | 0.0000 | |
| 363 | A | A | -2.3552 | |
| 364 | A | A | -1.3698 | |
| 365 | K | A | -1.5849 | |
| 366 | N | A | -1.0250 | |
| 367 | M | A | 0.0000 | |
| 368 | G | A | -0.4318 | |
| 369 | Y | A | 0.3518 | |
| 370 | I | A | 0.3358 | |
| 371 | Q | A | 0.0000 | |
| 372 | S | A | -0.2998 | |
| 373 | Y | A | -0.1822 | |
| 374 | P | A | 0.0000 | |
| 375 | I | A | 0.0000 | |
| 376 | C | A | 0.0000 | |
| 377 | S | A | 0.0000 | |
| 378 | P | A | -0.6730 | |
| 379 | T | A | -0.5802 | |
| 380 | S | A | -0.5396 | |
| 381 | G | A | 0.0000 | |
| 382 | A | A | 0.0167 | |
| 383 | I | A | 0.2773 | |
| 384 | A | A | 0.0000 | |
| 385 | L | A | 0.0000 | |
| 386 | I | A | 0.0000 | |
| 387 | A | A | 0.0000 | |
| 388 | Q | A | 0.0870 | mutated: DQ388A |
| 389 | S | A | 0.0000 | |
| 390 | R | A | 0.0000 | |
| 391 | F | A | 0.9167 | |
| 392 | F | A | 1.2503 | |
| 393 | G | A | 0.0000 | |
| 394 | A | A | 0.0000 | |
| 395 | V | A | 0.0000 | |
| 396 | L | A | 0.0000 | |
| 397 | I | A | 0.0000 | |
| 398 | N | A | 0.0000 | |
| 399 | Q | A | -1.4900 | |
| 400 | K | A | -2.4905 | |
| 401 | G | A | 0.0000 | |
| 402 | E | A | -1.8622 | |
| 403 | R | A | 0.0000 | |
| 404 | F | A | -0.1154 | |
| 405 | V | A | 0.0000 | |
| 406 | E | A | 0.0000 | |
| 407 | E | A | 0.0000 | |
| 408 | L | A | -0.6757 | |
| 409 | E | A | -1.4230 | |
| 410 | R | A | -2.3228 | |
| 411 | R | A | -1.7371 | |
| 412 | D | A | -1.9065 | |
| 413 | V | A | -0.8901 | |
| 414 | I | A | 0.0000 | |
| 415 | S | A | -1.0373 | |
| 416 | H | A | -1.1010 | |
| 417 | A | A | -0.4802 | |
| 418 | I | A | 0.0000 | |
| 419 | L | A | -0.4312 | |
| 420 | A | A | -0.4009 | |
| 421 | Q | A | -0.7455 | |
| 422 | P | A | -0.8400 | |
| 423 | G | A | -0.8950 | |
| 424 | R | A | -1.1142 | |
| 425 | Y | A | -0.4904 | |
| 426 | T | A | 0.0000 | |
| 427 | Y | A | 0.0000 | |
| 428 | V | A | 0.0000 | |
| 429 | L | A | 0.0000 | |
| 430 | W | A | 0.0000 | |
| 431 | N | A | 0.0000 | |
| 432 | Q | A | -1.8283 | |
| 433 | D | A | -2.3608 | |
| 434 | I | A | 0.0000 | |
| 435 | E | A | 0.0000 | |
| 436 | N | A | -1.4921 | |
| 437 | V | A | 0.7449 | |
| 438 | A | A | 0.0618 | |
| 439 | H | A | -0.8834 | |
| 440 | T | A | 0.0000 | |
| 441 | V | A | 0.0000 | |
| 442 | E | A | -2.3759 | |
| 443 | M | A | -1.3201 | |
| 444 | H | A | 0.0000 | |
| 445 | Q | A | -2.4240 | |
| 446 | G | A | -2.0597 | |
| 447 | E | A | -1.7110 | |
| 448 | L | A | -2.3114 | |
| 449 | K | A | -3.1650 | |
| 450 | E | A | -2.9676 | |
| 451 | F | A | 0.0000 | |
| 452 | T | A | -2.4037 | |
| 453 | K | A | -3.1583 | |
| 454 | D | A | -2.8620 | |
| 455 | G | A | -1.4647 | |
| 456 | L | A | 0.0000 | |
| 457 | M | A | 0.0000 | |
| 458 | Y | A | -0.9833 | |
| 459 | K | A | -1.9312 | |
| 460 | V | A | 0.0000 | |
| 461 | D | A | -2.8492 | |
| 462 | T | A | -2.4139 | |
| 463 | L | A | 0.0000 | |
| 464 | E | A | -2.7856 | |
| 465 | E | A | -2.8075 | |
| 466 | A | A | 0.0000 | |
| 467 | A | A | 0.0000 | |
| 468 | K | A | -2.7076 | |
| 469 | V | A | -1.0991 | |
| 470 | F | A | -0.8711 | |
| 471 | N | A | -2.1080 | |
| 472 | I | A | 0.0000 | |
| 473 | P | A | -2.6791 | |
| 474 | E | A | -3.4229 | |
| 475 | D | A | -3.1080 | |
| 476 | K | A | -3.0260 | |
| 477 | L | A | 0.0000 | |
| 478 | L | A | -2.0647 | |
| 479 | S | A | -2.1666 | |
| 480 | T | A | -2.0030 | |
| 481 | I | A | 0.0000 | |
| 482 | K | A | -2.9031 | |
| 483 | D | A | -2.9078 | |
| 484 | V | A | 0.0000 | |
| 485 | N | A | -2.0843 | |
| 486 | H | A | -2.6173 | |
| 487 | Y | A | 0.0000 | |
| 488 | A | A | -1.4554 | |
| 489 | A | A | -1.0363 | |
| 490 | T | A | -1.2490 | |
| 491 | G | A | -1.9681 | |
| 492 | K | A | -3.0779 | |
| 493 | D | A | 0.0000 | |
| 494 | E | A | -2.8383 | |
| 495 | A | A | -1.2907 | |
| 496 | F | A | -0.9775 | |
| 497 | N | A | -2.5090 | |
| 498 | H | A | 0.0000 | |
| 499 | R | A | -2.5510 | |
| 500 | S | A | -1.3120 | |
| 501 | G | A | -1.3168 | |
| 502 | L | A | 0.0000 | |
| 503 | V | A | -0.4475 | |
| 504 | D | A | -2.0626 | |
| 505 | L | A | 0.0000 | |
| 506 | S | A | -1.5769 | |
| 507 | K | A | -2.6906 | |
| 508 | G | A | -2.3208 | |
| 509 | P | A | -2.1174 | |
| 510 | Y | A | 0.0000 | |
| 511 | W | A | 0.0000 | |
| 512 | I | A | 0.0000 | |
| 513 | L | A | 0.0000 | |
| 514 | K | A | -0.2623 | |
| 515 | A | A | 0.0000 | |
| 516 | T | A | -0.2236 | |
| 517 | P | A | 0.0000 | |
| 518 | S | A | 0.0000 | |
| 519 | V | A | 0.0000 | |
| 520 | H | A | -0.1980 | |
| 521 | H | A | 0.0000 | |
| 522 | T | A | 0.0000 | |
| 523 | M | A | 0.0000 | |
| 524 | G | A | 0.0000 | |
| 525 | G | A | 0.0000 | |
| 526 | L | A | 0.0000 | |
| 527 | V | A | 0.0000 | |
| 528 | V | A | 0.0000 | |
| 529 | D | A | -1.3076 | |
| 530 | T | A | -1.4283 | |
| 531 | R | A | -1.5468 | |
| 532 | T | A | 0.0000 | |
| 533 | R | A | -0.9137 | |
| 534 | V | A | 0.0000 | |
| 535 | L | A | -1.4159 | |
| 536 | D | A | -2.5712 | |
| 537 | E | A | -3.3354 | |
| 538 | Q | A | -2.9223 | |
| 539 | G | A | -2.3782 | |
| 540 | K | A | -2.5269 | |
| 541 | V | A | -1.1826 | |
| 542 | I | A | 0.0000 | |
| 543 | P | A | -1.0019 | |
| 544 | G | A | -1.0866 | |
| 545 | L | A | 0.0000 | |
| 546 | F | A | 0.0000 | |
| 547 | A | A | 0.0000 | |
| 548 | A | A | 0.0000 | |
| 549 | G | A | 0.0000 | |
| 550 | E | A | -0.3205 | |
| 551 | V | A | 0.0000 | |
| 552 | T | A | 0.0000 | |
| 553 | G | A | 0.0000 | |
| 554 | L | A | -0.9724 | |
| 555 | T | A | 0.0000 | |
| 556 | H | A | 0.0000 | |
| 557 | G | A | 0.0000 | |
| 558 | T | A | -0.7445 | |
| 559 | N | A | -0.8111 | |
| 560 | R | A | 0.0000 | |
| 561 | L | A | 0.0000 | |
| 562 | G | A | 0.0000 | |
| 563 | G | A | 0.0000 | |
| 564 | N | A | 0.0000 | |
| 565 | A | A | -0.0784 | |
| 566 | Y | A | 0.0000 | |
| 567 | T | A | 0.0000 | |
| 568 | D | A | 0.0000 | |
| 569 | I | A | 0.0000 | |
| 570 | I | A | 0.0000 | |
| 571 | V | A | 0.0000 | |
| 572 | Y | A | 0.0000 | |
| 573 | G | A | 0.0000 | |
| 574 | R | A | -0.5275 | |
| 575 | I | A | -0.6452 | |
| 576 | A | A | 0.0000 | |
| 577 | G | A | 0.0000 | |
| 578 | Q | A | -1.5408 | |
| 579 | E | A | -1.6055 | |
| 580 | A | A | 0.0000 | |
| 581 | A | A | 0.0000 | |
| 582 | K | A | -2.2364 |
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 | -0.7253 | 2.636 | View | CSV | PDB |
| 4.5 | -0.7823 | 2.6365 | View | CSV | PDB |
| 5.0 | -0.8501 | 2.6379 | View | CSV | PDB |
| 5.5 | -0.9139 | 2.6414 | View | CSV | PDB |
| 6.0 | -0.958 | 2.6484 | View | CSV | PDB |
| 6.5 | -0.9715 | 2.6589 | View | CSV | PDB |
| 7.0 | -0.9552 | 2.6718 | View | CSV | PDB |
| 7.5 | -0.9189 | 2.6856 | View | CSV | PDB |
| 8.0 | -0.8714 | 2.6996 | View | CSV | PDB |
| 8.5 | -0.8158 | 2.7137 | View | CSV | PDB |
| 9.0 | -0.7524 | 2.7277 | 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