| Chain sequence(s) |
A: IKWKFLEHKGPVFAPPYEPLPENVKFYYDGKVMKLSPKAEEVATFFAKMLDHEYTTKEIFRKNFFKDWRKEMTNEEKNIITNLSKCDFTQMSQYFKAQTEARKQMSKEEKLKIKEENEKLLKEYGFCIMDNHKERIANFKIEPPGLFRGRGNHPKMGMLKRRIMPEDIIINCSKDAKVPSPPPGHKWKEVRHDNKVTWLVSWTENIQGSIKYIMLNPSSRIKGEKDWQKYETARRLKKCVDKIRNQYREDWKSKEMKVRQRAVALYFIDKLALRAGNEKEEGETADTVGCCSLRVEHINLHPELDGQEYVVEFDFLGKDSIRYYNKVPVEKRVFKNLQLFMENKQPEDDLFDRLNTGILNKHLQDLMEGLTAKVFRTYNASITLQQQLKELTAPDENIPAKILSYNRANRAVKLNLDPRITVAWCKKWGVPIEKIYNKTQREKFAWAIDMADEDYEF
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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:38)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5fa264e8acee2a8/tmp/folded.pdb (00:11:38)
[INFO] Main: Simulation completed successfully. (00:15:06)
|
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 |
|---|---|---|---|---|
| 215 | I | A | 0.6142 | |
| 216 | K | A | -0.6432 | |
| 217 | W | A | 0.0000 | |
| 218 | K | A | -2.3032 | |
| 219 | F | A | -1.6867 | |
| 220 | L | A | 0.0000 | |
| 221 | E | A | -1.1006 | |
| 222 | H | A | 0.0000 | |
| 223 | K | A | -1.3258 | |
| 224 | G | A | 0.0000 | |
| 225 | P | A | 0.0000 | |
| 226 | V | A | -0.3482 | |
| 227 | F | A | -0.1665 | |
| 228 | A | A | -0.4770 | |
| 229 | P | A | -0.6374 | |
| 230 | P | A | -0.7652 | |
| 231 | Y | A | -1.0811 | |
| 232 | E | A | -1.9261 | |
| 233 | P | A | -1.5263 | |
| 234 | L | A | -1.2526 | |
| 235 | P | A | -1.5399 | |
| 236 | E | A | -2.7292 | |
| 237 | N | A | -2.2333 | |
| 238 | V | A | -1.6500 | |
| 239 | K | A | -1.1843 | |
| 240 | F | A | 0.0000 | |
| 241 | Y | A | -0.9508 | |
| 242 | Y | A | 0.0000 | |
| 243 | D | A | -2.6841 | |
| 244 | G | A | -1.9742 | |
| 245 | K | A | -1.7493 | |
| 246 | V | A | 0.0896 | |
| 247 | M | A | -0.5825 | |
| 248 | K | A | -1.6030 | |
| 249 | L | A | 0.0000 | |
| 250 | S | A | -1.1129 | |
| 251 | P | A | -1.4790 | |
| 252 | K | A | -1.5947 | |
| 253 | A | A | 0.0000 | |
| 254 | E | A | -1.1068 | |
| 255 | E | A | -1.0364 | |
| 256 | V | A | 0.0000 | |
| 257 | A | A | 0.0000 | |
| 258 | T | A | 0.0000 | |
| 259 | F | A | -0.2563 | |
| 260 | F | A | 0.0000 | |
| 261 | A | A | 0.0000 | |
| 262 | K | A | -2.0625 | |
| 263 | M | A | -1.5019 | |
| 264 | L | A | -1.3189 | |
| 265 | D | A | -2.6996 | |
| 266 | H | A | -2.5365 | |
| 267 | E | A | -2.4894 | |
| 268 | Y | A | -2.0271 | |
| 269 | T | A | 0.0000 | |
| 270 | T | A | -1.5970 | |
| 271 | K | A | -2.1686 | |
| 272 | E | A | -2.5008 | |
| 273 | I | A | -1.5513 | |
| 274 | F | A | 0.0000 | |
| 275 | R | A | -2.1312 | |
| 276 | K | A | -2.6046 | |
| 277 | N | A | -1.4416 | |
| 278 | F | A | 0.0000 | |
| 279 | F | A | -1.3515 | |
| 280 | K | A | -1.8411 | |
| 281 | D | A | 0.0000 | |
| 282 | W | A | 0.0000 | |
| 283 | R | A | -2.1568 | |
| 284 | K | A | -2.6261 | |
| 285 | E | A | -2.3439 | |
| 286 | M | A | 0.0000 | |
| 287 | T | A | -2.1796 | |
| 288 | N | A | -2.8238 | |
| 289 | E | A | -2.7614 | |
| 290 | E | A | 0.0000 | |
| 291 | K | A | -2.2151 | |
| 292 | N | A | -1.9367 | |
| 293 | I | A | -0.5413 | |
| 294 | I | A | 0.0000 | |
| 295 | T | A | -0.7814 | |
| 296 | N | A | -1.1871 | |
| 297 | L | A | -1.3782 | |
| 298 | S | A | -1.3736 | |
| 299 | K | A | -2.4428 | |
| 300 | C | A | -1.5743 | |
| 301 | D | A | -1.2642 | |
| 302 | F | A | 0.0000 | |
| 303 | T | A | -0.8769 | |
| 304 | Q | A | -1.2918 | |
| 305 | M | A | 0.0000 | |
| 306 | S | A | -1.5983 | |
| 307 | Q | A | -1.8057 | |
| 308 | Y | A | -1.2975 | |
| 309 | F | A | -1.3319 | |
| 310 | K | A | -2.4762 | |
| 311 | A | A | -1.9383 | |
| 312 | Q | A | -2.1256 | |
| 313 | T | A | -2.6251 | |
| 314 | E | A | -3.6721 | |
| 315 | A | A | -3.0080 | |
| 316 | R | A | -3.8674 | |
| 317 | K | A | -3.9104 | |
| 318 | Q | A | -3.3986 | |
| 319 | M | A | -2.7723 | |
| 320 | S | A | -2.7451 | |
| 321 | K | A | -3.2486 | |
| 322 | E | A | -3.4415 | |
| 323 | E | A | -3.2333 | |
| 324 | K | A | -3.3321 | |
| 325 | L | A | -2.6448 | |
| 326 | K | A | -3.7293 | |
| 327 | I | A | -2.7447 | |
| 328 | K | A | -4.1969 | |
| 329 | E | A | -4.6019 | |
| 330 | E | A | -4.5871 | |
| 331 | N | A | -4.5400 | |
| 332 | E | A | -5.2075 | |
| 333 | K | A | -4.6000 | |
| 334 | L | A | -2.7555 | |
| 335 | L | A | -2.5493 | |
| 336 | K | A | -3.1367 | |
| 337 | E | A | -2.3101 | |
| 338 | Y | A | -1.3938 | |
| 339 | G | A | 0.0000 | |
| 340 | F | A | -1.1130 | |
| 341 | C | A | 0.0000 | |
| 342 | I | A | -1.1899 | |
| 343 | M | A | 0.0000 | |
| 344 | D | A | -1.9573 | |
| 345 | N | A | -2.3731 | |
| 346 | H | A | -2.5899 | |
| 347 | K | A | -2.5398 | |
| 348 | E | A | -1.8625 | |
| 349 | R | A | -1.5658 | |
| 350 | I | A | 0.0000 | |
| 351 | A | A | -0.6021 | |
| 352 | N | A | -1.0347 | |
| 353 | F | A | -0.6989 | |
| 354 | K | A | -1.3809 | |
| 355 | I | A | 0.0000 | |
| 356 | E | A | -1.4482 | |
| 357 | P | A | -1.2746 | |
| 358 | P | A | -1.1643 | |
| 359 | G | A | -0.8329 | |
| 360 | L | A | 0.0000 | |
| 361 | F | A | -0.8896 | |
| 362 | R | A | -2.2172 | |
| 363 | G | A | 0.0000 | |
| 364 | R | A | -2.9255 | |
| 365 | G | A | -2.3279 | |
| 366 | N | A | -2.2926 | |
| 367 | H | A | 0.0000 | |
| 368 | P | A | -1.4632 | |
| 369 | K | A | -1.5201 | |
| 370 | M | A | 0.0000 | |
| 371 | G | A | 0.0000 | |
| 372 | M | A | -0.7965 | |
| 373 | L | A | -0.8070 | |
| 374 | K | A | -1.7906 | |
| 375 | R | A | -2.4296 | |
| 376 | R | A | -1.6183 | |
| 377 | I | A | 0.0000 | |
| 378 | M | A | -0.7996 | |
| 379 | P | A | 0.0000 | |
| 380 | E | A | -2.1717 | |
| 381 | D | A | -1.4270 | |
| 382 | I | A | 0.0000 | |
| 383 | I | A | -0.6532 | |
| 384 | I | A | 0.0000 | |
| 385 | N | A | 0.0000 | |
| 386 | C | A | 0.0000 | |
| 387 | S | A | 0.0000 | |
| 388 | K | A | -3.0685 | |
| 389 | D | A | -3.0319 | |
| 390 | A | A | 0.0000 | |
| 391 | K | A | -2.0725 | |
| 392 | V | A | -0.4974 | |
| 393 | P | A | 0.0000 | |
| 394 | S | A | -0.7920 | |
| 395 | P | A | -1.1947 | |
| 396 | P | A | -0.7578 | |
| 397 | P | A | -0.9812 | |
| 398 | G | A | -1.1970 | |
| 399 | H | A | -1.9883 | |
| 400 | K | A | -2.7523 | |
| 401 | W | A | 0.0000 | |
| 402 | K | A | -2.4340 | |
| 403 | E | A | -1.4973 | |
| 404 | V | A | -0.4024 | |
| 405 | R | A | -0.9467 | |
| 406 | H | A | -1.6827 | |
| 407 | D | A | -1.4626 | |
| 408 | N | A | -1.5527 | |
| 409 | K | A | -1.4332 | |
| 410 | V | A | -0.4820 | |
| 411 | T | A | -0.1807 | |
| 412 | W | A | 0.0000 | |
| 413 | L | A | 0.0000 | |
| 414 | V | A | 0.0000 | |
| 415 | S | A | 0.0000 | |
| 416 | W | A | 0.0000 | |
| 417 | T | A | -0.2254 | |
| 418 | E | A | 0.0000 | |
| 419 | N | A | -1.7751 | |
| 420 | I | A | 0.0000 | |
| 421 | Q | A | -1.8049 | |
| 422 | G | A | -1.1889 | |
| 423 | S | A | -0.4023 | |
| 424 | I | A | 0.5789 | |
| 425 | K | A | 0.2156 | |
| 426 | Y | A | 0.7038 | |
| 427 | I | A | 0.0000 | |
| 428 | M | A | 0.0733 | |
| 429 | L | A | 0.0000 | |
| 430 | N | A | 0.0000 | |
| 431 | P | A | -1.4468 | |
| 432 | S | A | -1.6818 | |
| 433 | S | A | 0.0000 | |
| 434 | R | A | -2.1695 | |
| 435 | I | A | -1.8251 | |
| 436 | K | A | -2.2425 | |
| 437 | G | A | -2.2756 | |
| 438 | E | A | -3.0581 | |
| 439 | K | A | -3.0820 | |
| 440 | D | A | -2.0797 | |
| 441 | W | A | -1.0622 | |
| 442 | Q | A | -1.5285 | |
| 443 | K | A | -1.3643 | |
| 444 | Y | A | 0.0000 | |
| 445 | E | A | 0.0000 | |
| 446 | T | A | -1.1191 | |
| 447 | A | A | 0.0000 | |
| 448 | R | A | -1.8560 | |
| 449 | R | A | -2.3740 | |
| 450 | L | A | 0.0000 | |
| 451 | K | A | -2.6946 | |
| 452 | K | A | -3.2083 | |
| 453 | C | A | -2.6257 | |
| 454 | V | A | 0.0000 | |
| 455 | D | A | -3.7589 | |
| 456 | K | A | -3.7150 | |
| 457 | I | A | 0.0000 | |
| 458 | R | A | -3.0428 | |
| 459 | N | A | -3.6128 | |
| 460 | Q | A | -3.0437 | |
| 461 | Y | A | 0.0000 | |
| 462 | R | A | -2.9800 | |
| 463 | E | A | -3.2682 | |
| 464 | D | A | 0.0000 | |
| 465 | W | A | 0.0000 | |
| 466 | K | A | -3.0329 | |
| 467 | S | A | -2.4976 | |
| 468 | K | A | -2.6956 | |
| 469 | E | A | -2.3508 | |
| 470 | M | A | -1.5226 | |
| 471 | K | A | -1.7281 | |
| 472 | V | A | -1.5323 | |
| 473 | R | A | -1.8301 | |
| 474 | Q | A | 0.0000 | |
| 475 | R | A | -0.7134 | |
| 476 | A | A | 0.0000 | |
| 477 | V | A | 0.0000 | |
| 478 | A | A | 0.0000 | |
| 479 | L | A | 0.0000 | |
| 480 | Y | A | 0.0000 | |
| 481 | F | A | 0.0000 | |
| 482 | I | A | 0.0000 | |
| 483 | D | A | 0.0000 | |
| 484 | K | A | -1.2691 | |
| 485 | L | A | -0.8351 | |
| 486 | A | A | -1.5373 | |
| 487 | L | A | 0.0000 | |
| 488 | R | A | -2.9171 | |
| 489 | A | A | -1.9147 | |
| 490 | G | A | 0.0000 | |
| 491 | N | A | -2.9862 | |
| 492 | E | A | -3.8332 | |
| 493 | K | A | -4.2143 | |
| 494 | E | A | -4.6923 | |
| 495 | E | A | -4.3048 | |
| 496 | G | A | -3.1768 | |
| 497 | E | A | -3.7364 | |
| 498 | T | A | -3.3262 | |
| 499 | A | A | 0.0000 | |
| 500 | D | A | -3.4719 | |
| 501 | T | A | -1.7399 | |
| 502 | V | A | -1.7060 | |
| 503 | G | A | 0.0000 | |
| 504 | C | A | 0.0000 | |
| 505 | C | A | 0.0000 | |
| 506 | S | A | -1.6077 | |
| 507 | L | A | 0.0000 | |
| 508 | R | A | -1.9331 | |
| 509 | V | A | -2.3282 | |
| 510 | E | A | -2.6339 | |
| 511 | H | A | 0.0000 | |
| 512 | I | A | 0.0000 | |
| 513 | N | A | -1.8125 | |
| 514 | L | A | -1.2146 | |
| 515 | H | A | -1.8326 | |
| 516 | P | A | -2.0220 | |
| 517 | E | A | -3.3452 | |
| 518 | L | A | -2.7267 | |
| 519 | D | A | -2.9939 | |
| 520 | G | A | -2.5078 | |
| 521 | Q | A | -3.1700 | |
| 522 | E | A | -3.6792 | |
| 523 | Y | A | -2.5533 | |
| 524 | V | A | 0.0000 | |
| 525 | V | A | 0.0000 | |
| 526 | E | A | -1.2060 | |
| 527 | F | A | 0.0000 | |
| 528 | D | A | -0.9515 | |
| 529 | F | A | 0.0000 | |
| 530 | L | A | -0.0761 | |
| 531 | G | A | -0.8778 | |
| 532 | K | A | -2.2061 | |
| 533 | D | A | -1.6461 | |
| 534 | S | A | -1.0868 | |
| 535 | I | A | 0.6053 | |
| 536 | R | A | -0.5906 | |
| 537 | Y | A | 0.1784 | |
| 538 | Y | A | 0.3045 | |
| 539 | N | A | -0.7138 | |
| 540 | K | A | -1.6604 | |
| 541 | V | A | 0.0000 | |
| 542 | P | A | -1.5894 | |
| 543 | V | A | 0.0000 | |
| 544 | E | A | -2.1167 | |
| 545 | K | A | -3.0195 | |
| 546 | R | A | -2.8026 | |
| 547 | V | A | 0.0000 | |
| 548 | F | A | 0.0000 | |
| 549 | K | A | -2.0802 | |
| 550 | N | A | 0.0000 | |
| 551 | L | A | 0.0000 | |
| 552 | Q | A | -1.4517 | |
| 553 | L | A | -0.6354 | |
| 554 | F | A | 0.0000 | |
| 555 | M | A | -1.9992 | |
| 556 | E | A | -2.5358 | |
| 557 | N | A | -2.5362 | |
| 558 | K | A | -2.7682 | |
| 559 | Q | A | -3.0446 | |
| 560 | P | A | -2.7439 | |
| 561 | E | A | -3.1729 | |
| 562 | D | A | -2.7877 | |
| 563 | D | A | -2.3513 | |
| 564 | L | A | 0.0000 | |
| 565 | F | A | 0.0000 | |
| 566 | D | A | -2.0124 | |
| 567 | R | A | -2.4116 | |
| 568 | L | A | 0.0000 | |
| 569 | N | A | -1.7490 | |
| 570 | T | A | -1.4972 | |
| 571 | G | A | -1.1038 | |
| 572 | I | A | -0.8404 | |
| 573 | L | A | 0.0000 | |
| 574 | N | A | -1.8668 | |
| 575 | K | A | -2.7607 | |
| 576 | H | A | -1.8213 | |
| 577 | L | A | 0.0000 | |
| 578 | Q | A | -3.0507 | |
| 579 | D | A | -3.0263 | |
| 580 | L | A | -1.8422 | |
| 581 | M | A | -1.7566 | |
| 582 | E | A | -2.8964 | |
| 583 | G | A | -1.7877 | |
| 584 | L | A | 0.0000 | |
| 585 | T | A | -1.5933 | |
| 586 | A | A | 0.0000 | |
| 587 | K | A | -2.6887 | |
| 588 | V | A | 0.0000 | |
| 589 | F | A | 0.0000 | |
| 590 | R | A | -2.9861 | |
| 591 | T | A | -1.5835 | |
| 592 | Y | A | 0.0000 | |
| 593 | N | A | -0.8817 | |
| 594 | A | A | -0.6528 | |
| 595 | S | A | 0.0000 | |
| 596 | I | A | -0.1889 | |
| 597 | T | A | -0.3970 | |
| 598 | L | A | 0.0000 | |
| 599 | Q | A | 0.0000 | |
| 600 | Q | A | -1.9764 | |
| 601 | Q | A | -1.8790 | |
| 602 | L | A | 0.0000 | |
| 603 | K | A | -2.7896 | |
| 604 | E | A | -2.7083 | |
| 605 | L | A | -1.2150 | |
| 606 | T | A | 0.0000 | |
| 607 | A | A | -1.4494 | |
| 608 | P | A | -1.7497 | |
| 609 | D | A | -2.4322 | |
| 610 | E | A | -2.1212 | |
| 611 | N | A | -1.7047 | |
| 612 | I | A | -0.6326 | |
| 613 | P | A | -0.3823 | |
| 614 | A | A | -0.2886 | |
| 615 | K | A | 0.0000 | |
| 616 | I | A | -0.1049 | |
| 617 | L | A | 0.0414 | |
| 618 | S | A | 0.0000 | |
| 619 | Y | A | -0.7397 | |
| 620 | N | A | -1.5313 | |
| 621 | R | A | -1.5801 | |
| 622 | A | A | 0.0000 | |
| 623 | N | A | -1.8979 | |
| 624 | R | A | -2.3031 | |
| 625 | A | A | -0.9126 | |
| 626 | V | A | -0.4408 | |
| 720 | K | A | -1.6361 | |
| 721 | L | A | -0.5762 | |
| 722 | N | A | -1.6416 | |
| 724 | L | A | -0.5266 | |
| 725 | D | A | 0.0000 | |
| 726 | P | A | 0.0000 | |
| 727 | R | A | 0.0000 | |
| 728 | I | A | 0.0000 | |
| 729 | T | A | 0.0000 | |
| 730 | V | A | 0.0000 | |
| 731 | A | A | 0.0000 | |
| 732 | W | A | 0.0000 | |
| 733 | C | A | 0.0000 | |
| 734 | K | A | -2.5992 | |
| 735 | K | A | -2.9736 | |
| 736 | W | A | -1.3960 | |
| 737 | G | A | -1.1525 | |
| 738 | V | A | 0.0000 | |
| 739 | P | A | -1.2856 | |
| 740 | I | A | -1.7539 | |
| 741 | E | A | -3.1575 | |
| 742 | K | A | -2.3295 | |
| 743 | I | A | -1.5078 | |
| 744 | Y | A | 0.0000 | |
| 745 | N | A | -3.2698 | |
| 746 | K | A | -3.3268 | |
| 747 | T | A | -2.3234 | |
| 748 | Q | A | -2.1131 | |
| 749 | R | A | -2.5396 | |
| 750 | E | A | -2.6908 | |
| 751 | K | A | -2.0949 | |
| 752 | F | A | 0.0000 | |
| 753 | A | A | -0.9661 | |
| 754 | W | A | -0.6764 | |
| 755 | A | A | 0.0000 | |
| 756 | I | A | -0.8997 | |
| 757 | D | A | -1.3715 | |
| 758 | M | A | -0.0580 | |
| 759 | A | A | 0.0000 | |
| 760 | D | A | -3.7278 | |
| 761 | E | A | -4.2143 | |
| 762 | D | A | -3.8425 | |
| 763 | Y | A | -2.7037 | |
| 764 | E | A | -2.6517 | |
| 765 | F | A | 0.0000 |
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 | -1.4612 | 2.9807 | View | CSV | PDB |
| 4.5 | -1.5562 | 2.909 | View | CSV | PDB |
| 5.0 | -1.6727 | 2.8088 | View | CSV | PDB |
| 5.5 | -1.7831 | 2.697 | View | CSV | PDB |
| 6.0 | -1.8554 | 2.6459 | View | CSV | PDB |
| 6.5 | -1.8652 | 2.6272 | View | CSV | PDB |
| 7.0 | -1.8133 | 2.6351 | View | CSV | PDB |
| 7.5 | -1.7216 | 2.6616 | View | CSV | PDB |
| 8.0 | -1.6102 | 2.6969 | View | CSV | PDB |
| 8.5 | -1.4877 | 2.7354 | View | CSV | PDB |
| 9.0 | -1.356 | 2.7744 | 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