| Chain sequence(s) |
A: DDWSKPLPPSERLEQELFSGDDIPVEATGNNCPPHIESFSDVEMGEIIMGNIELTRYTRPTPVQKHAIPIIKEKRDLMACAQTGSGKTAAFLLPILSQIYSDGPGEALRAMKEGRRKQYPISLVLAPTRELAVQIYEEARKFSYRSRVRPCVVYGGADIGQQIRDLERGCHLLVATPGRLVDMMERGKIGLDFCKYLVLDEADRMLDMGFEPQIRRIVEQDTMPPKGVRHTMMFSATFPKEIQMLARDFLDEYIFLAVGRVGSTSENITQKVVWVEESDKRSFLLDLLNATGKDSLTLVFVETKKGADSLEDFLYHEGYACTSIHGDRSQRDREEALHQFRSGKSPILVATAVAARGLDISNVKHVINFDLPSDIEEYVHRIGRTGRVGNLGLATSFFNERNINITKDLLDLLVEAKQEVPSWLENMAYE
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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[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 (00:11:50)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/397006b21812709/tmp/folded.pdb (00:11:50)
[INFO] Main: Simulation completed successfully. (00:16:22)
|
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 |
|---|---|---|---|---|
| 134 | D | A | -3.2126 | |
| 135 | D | A | -3.3853 | |
| 136 | W | A | 0.0000 | |
| 137 | S | A | -2.5938 | |
| 138 | K | A | -3.0421 | |
| 139 | P | A | -1.9455 | |
| 140 | L | A | -1.1177 | |
| 141 | P | A | -0.8039 | |
| 142 | P | A | -1.1806 | |
| 143 | S | A | -1.8614 | |
| 144 | E | A | -3.4148 | |
| 145 | R | A | -3.5596 | |
| 146 | L | A | -2.3322 | |
| 147 | E | A | -2.6723 | |
| 148 | Q | A | -3.3374 | |
| 149 | E | A | -3.0883 | |
| 150 | L | A | -2.0385 | |
| 151 | F | A | -1.2443 | |
| 152 | S | A | -1.1484 | |
| 153 | G | A | -0.8259 | |
| 164 | D | A | -2.5692 | |
| 165 | D | A | -2.4350 | |
| 166 | I | A | -1.3192 | |
| 167 | P | A | -1.1929 | |
| 168 | V | A | -0.9091 | |
| 169 | E | A | -1.8003 | |
| 170 | A | A | -0.9897 | |
| 171 | T | A | -0.8662 | |
| 172 | G | A | -1.3903 | |
| 173 | N | A | -2.2574 | |
| 174 | N | A | -1.9506 | |
| 175 | C | A | -1.2839 | |
| 176 | P | A | 0.0000 | |
| 177 | P | A | -0.8050 | |
| 178 | H | A | -1.5973 | |
| 179 | I | A | 0.0000 | |
| 180 | E | A | -2.8512 | |
| 181 | S | A | -2.1796 | |
| 182 | F | A | 0.0000 | |
| 183 | S | A | -1.7397 | |
| 184 | D | A | -2.7107 | |
| 185 | V | A | -1.9234 | |
| 186 | E | A | -2.4687 | |
| 187 | M | A | 0.0000 | |
| 188 | G | A | -1.8943 | |
| 189 | E | A | -2.5258 | |
| 190 | I | A | 0.0000 | |
| 191 | I | A | 0.0000 | |
| 192 | M | A | -1.2277 | |
| 193 | G | A | -1.3264 | |
| 194 | N | A | 0.0000 | |
| 195 | I | A | 0.0000 | |
| 196 | E | A | -2.2044 | |
| 197 | L | A | -1.1893 | |
| 198 | T | A | -1.2855 | |
| 199 | R | A | -2.2993 | |
| 200 | Y | A | -1.2892 | |
| 201 | T | A | -1.5500 | |
| 202 | R | A | -2.3624 | |
| 203 | P | A | 0.0000 | |
| 204 | T | A | -1.1945 | |
| 205 | P | A | -1.1705 | |
| 206 | V | A | 0.0000 | |
| 207 | Q | A | 0.0000 | |
| 208 | K | A | -1.5237 | |
| 209 | H | A | -0.9589 | |
| 210 | A | A | 0.0000 | |
| 211 | I | A | 0.0000 | |
| 212 | P | A | 0.0000 | |
| 213 | I | A | 0.0000 | |
| 214 | I | A | 0.0000 | |
| 215 | K | A | -2.1177 | |
| 216 | E | A | -2.9100 | |
| 217 | K | A | -2.9843 | |
| 218 | R | A | -2.3907 | |
| 219 | D | A | 0.0000 | |
| 220 | L | A | 0.0000 | |
| 221 | M | A | 0.0000 | |
| 222 | A | A | 0.0000 | |
| 223 | C | A | 0.0000 | |
| 224 | A | A | 0.0000 | |
| 225 | Q | A | -0.8211 | |
| 226 | T | A | -0.4380 | |
| 227 | G | A | -0.4985 | |
| 228 | S | A | -0.5038 | |
| 229 | G | A | -0.3736 | |
| 230 | K | A | 0.0000 | |
| 231 | T | A | -0.2417 | |
| 232 | A | A | 0.0000 | |
| 233 | A | A | 0.0000 | |
| 234 | F | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | L | A | 0.0000 | |
| 237 | P | A | 0.0000 | |
| 238 | I | A | 0.0000 | |
| 239 | L | A | 0.0000 | |
| 240 | S | A | 0.0000 | |
| 241 | Q | A | -1.0400 | |
| 242 | I | A | 0.0000 | |
| 243 | Y | A | 0.0000 | |
| 244 | S | A | -1.6446 | |
| 245 | D | A | -2.2017 | |
| 246 | G | A | -2.4323 | |
| 247 | P | A | 0.0000 | |
| 248 | G | A | -1.7711 | |
| 249 | E | A | -2.3980 | |
| 250 | A | A | -1.4364 | |
| 251 | L | A | 0.0000 | |
| 252 | R | A | -3.0259 | |
| 253 | A | A | -1.5821 | |
| 254 | M | A | -1.1268 | |
| 255 | K | A | -2.0239 | |
| 256 | E | A | -2.3783 | |
| 261 | G | A | -2.6179 | |
| 262 | R | A | -3.6695 | |
| 263 | R | A | -3.5315 | |
| 264 | K | A | -3.1076 | |
| 265 | Q | A | 0.0000 | |
| 266 | Y | A | -0.5299 | |
| 267 | P | A | 0.0000 | |
| 268 | I | A | 0.0000 | |
| 269 | S | A | 0.0000 | |
| 270 | L | A | 0.0000 | |
| 271 | V | A | 0.0000 | |
| 272 | L | A | 0.0000 | |
| 273 | A | A | 0.0000 | |
| 274 | P | A | 0.0000 | |
| 275 | T | A | -0.7464 | |
| 276 | R | A | -1.2170 | |
| 277 | E | A | -1.9321 | |
| 278 | L | A | -1.0516 | |
| 279 | A | A | 0.0000 | |
| 280 | V | A | -0.8758 | |
| 281 | Q | A | -1.7704 | |
| 282 | I | A | 0.0000 | |
| 283 | Y | A | -1.1999 | |
| 284 | E | A | -2.2315 | |
| 285 | E | A | -1.5189 | |
| 286 | A | A | 0.0000 | |
| 287 | R | A | -1.7465 | |
| 288 | K | A | -1.2652 | |
| 289 | F | A | 0.0000 | |
| 290 | S | A | 0.0000 | |
| 291 | Y | A | 0.0000 | |
| 292 | R | A | -1.4869 | |
| 293 | S | A | -1.9204 | |
| 294 | R | A | -2.7107 | |
| 295 | V | A | 0.0000 | |
| 296 | R | A | -1.4360 | |
| 297 | P | A | 0.0000 | |
| 298 | C | A | 0.0000 | |
| 299 | V | A | 0.0294 | |
| 300 | V | A | 0.0000 | |
| 301 | Y | A | -0.4210 | |
| 302 | G | A | -0.7070 | |
| 303 | G | A | -1.2065 | |
| 304 | A | A | -1.2111 | |
| 305 | D | A | -2.0185 | |
| 306 | I | A | -1.2480 | |
| 307 | G | A | -1.3656 | |
| 308 | Q | A | -2.0912 | |
| 309 | Q | A | 0.0000 | |
| 310 | I | A | -2.1379 | |
| 311 | R | A | -2.6423 | |
| 312 | D | A | -1.8672 | |
| 313 | L | A | 0.0000 | |
| 314 | E | A | -3.1247 | |
| 315 | R | A | -2.9850 | |
| 316 | G | A | -2.0664 | |
| 317 | C | A | 0.0000 | |
| 318 | H | A | 0.0000 | |
| 319 | L | A | 0.0000 | |
| 320 | L | A | 0.0000 | |
| 321 | V | A | 0.0000 | |
| 322 | A | A | 0.0000 | |
| 323 | T | A | 0.0000 | |
| 324 | P | A | 0.0000 | |
| 325 | G | A | -0.6737 | |
| 326 | R | A | -0.6084 | |
| 327 | L | A | 0.0000 | |
| 328 | V | A | -1.1190 | |
| 329 | D | A | -1.5271 | |
| 330 | M | A | 0.0000 | |
| 331 | M | A | -1.8702 | |
| 332 | E | A | -2.6199 | |
| 333 | R | A | -2.4637 | |
| 334 | G | A | -2.2188 | |
| 335 | K | A | -2.5137 | |
| 336 | I | A | 0.0000 | |
| 337 | G | A | -1.1099 | |
| 338 | L | A | 0.0000 | |
| 339 | D | A | -0.9992 | |
| 340 | F | A | -0.1535 | |
| 341 | C | A | 0.0000 | |
| 342 | K | A | -0.4243 | |
| 343 | Y | A | 0.0000 | |
| 344 | L | A | 0.0000 | |
| 345 | V | A | 0.0000 | |
| 346 | L | A | 0.0000 | |
| 347 | D | A | 0.0000 | |
| 348 | E | A | 0.0000 | |
| 349 | A | A | 0.0000 | |
| 350 | D | A | 0.0000 | |
| 351 | R | A | -0.3824 | |
| 352 | M | A | 0.0000 | |
| 353 | L | A | 0.0000 | |
| 354 | D | A | -0.9991 | |
| 355 | M | A | 0.0000 | |
| 356 | G | A | -1.0903 | |
| 357 | F | A | 0.0000 | |
| 358 | E | A | -1.3922 | |
| 359 | P | A | -1.2065 | |
| 360 | Q | A | -1.4617 | |
| 361 | I | A | 0.0000 | |
| 362 | R | A | -2.1394 | |
| 363 | R | A | -2.6725 | |
| 364 | I | A | 0.0000 | |
| 365 | V | A | 0.0000 | |
| 366 | E | A | -2.8651 | |
| 367 | Q | A | -3.0190 | |
| 368 | D | A | -2.8175 | |
| 369 | T | A | -1.6181 | |
| 370 | M | A | 0.0000 | |
| 371 | P | A | -0.5449 | |
| 372 | P | A | -0.6289 | |
| 373 | K | A | -1.2379 | |
| 374 | G | A | -0.8541 | |
| 375 | V | A | 0.9445 | |
| 376 | R | A | 0.0000 | |
| 377 | H | A | -0.8355 | |
| 378 | T | A | 0.0000 | |
| 379 | M | A | 0.0000 | |
| 380 | M | A | 0.0000 | |
| 381 | F | A | 0.0000 | |
| 382 | S | A | 0.0000 | |
| 383 | A | A | -0.3515 | |
| 384 | T | A | 0.0000 | |
| 385 | F | A | -0.2319 | |
| 386 | P | A | -1.0258 | |
| 387 | K | A | -2.0860 | |
| 388 | E | A | -1.8034 | |
| 389 | I | A | 0.0000 | |
| 390 | Q | A | -1.4918 | |
| 391 | M | A | -1.1481 | |
| 392 | L | A | 0.0000 | |
| 393 | A | A | 0.0000 | |
| 394 | R | A | -2.4482 | |
| 395 | D | A | -1.7303 | |
| 396 | F | A | 0.0000 | |
| 397 | L | A | 0.0000 | |
| 398 | D | A | -2.4482 | |
| 399 | E | A | -2.8663 | |
| 400 | Y | A | -1.4501 | |
| 401 | I | A | 0.0000 | |
| 402 | F | A | -0.3260 | |
| 403 | L | A | 0.0000 | |
| 404 | A | A | 0.0000 | |
| 405 | V | A | 0.0000 | |
| 406 | G | A | -1.0708 | |
| 407 | R | A | -1.7795 | |
| 408 | V | A | -0.3415 | |
| 409 | G | A | -0.6151 | |
| 410 | S | A | -0.6989 | |
| 411 | T | A | -0.8314 | |
| 412 | S | A | -1.1312 | |
| 413 | E | A | -2.3849 | |
| 414 | N | A | -1.1261 | |
| 415 | I | A | 0.0000 | |
| 416 | T | A | -0.9389 | |
| 417 | Q | A | 0.0000 | |
| 418 | K | A | -1.4299 | |
| 419 | V | A | 0.0000 | |
| 420 | V | A | 0.3416 | |
| 421 | W | A | -0.1182 | |
| 422 | V | A | 0.0000 | |
| 423 | E | A | -2.6970 | |
| 424 | E | A | -2.7309 | |
| 425 | S | A | -2.1203 | |
| 426 | D | A | -2.8167 | |
| 427 | K | A | 0.0000 | |
| 428 | R | A | -2.3795 | |
| 429 | S | A | -1.5493 | |
| 430 | F | A | -1.0230 | |
| 431 | L | A | 0.0000 | |
| 432 | L | A | -1.2594 | |
| 433 | D | A | -2.0394 | |
| 434 | L | A | -1.0148 | |
| 435 | L | A | 0.0000 | |
| 436 | N | A | -2.0669 | |
| 437 | A | A | -1.2466 | |
| 438 | T | A | -1.5582 | |
| 439 | G | A | -1.9250 | |
| 440 | K | A | -2.8928 | |
| 441 | D | A | -2.9737 | |
| 442 | S | A | 0.0000 | |
| 443 | L | A | -1.5832 | |
| 444 | T | A | 0.0000 | |
| 445 | L | A | 0.0000 | |
| 446 | V | A | 0.0000 | |
| 447 | F | A | 0.0000 | |
| 448 | V | A | 0.0000 | |
| 449 | E | A | -2.1808 | |
| 450 | T | A | -2.1183 | |
| 451 | K | A | -3.1584 | |
| 452 | K | A | -3.1885 | |
| 453 | G | A | -2.2923 | |
| 454 | A | A | 0.0000 | |
| 455 | D | A | -2.5118 | |
| 456 | S | A | -1.6513 | |
| 457 | L | A | 0.0000 | |
| 458 | E | A | -1.3874 | |
| 459 | D | A | -2.0051 | |
| 460 | F | A | -1.2575 | |
| 461 | L | A | 0.0000 | |
| 462 | Y | A | -0.3218 | |
| 463 | H | A | -1.3992 | |
| 464 | E | A | -1.4431 | |
| 465 | G | A | -0.9008 | |
| 466 | Y | A | -0.2350 | |
| 467 | A | A | -0.3702 | |
| 468 | C | A | 0.0000 | |
| 469 | T | A | 0.0000 | |
| 470 | S | A | 0.0000 | |
| 471 | I | A | 0.0000 | |
| 472 | H | A | 0.0000 | |
| 473 | G | A | -1.8180 | |
| 474 | D | A | -3.0940 | |
| 475 | R | A | -2.8965 | |
| 476 | S | A | -2.8686 | |
| 477 | Q | A | -3.5431 | |
| 478 | R | A | -3.9754 | |
| 479 | D | A | -3.8665 | |
| 480 | R | A | -3.6508 | |
| 481 | E | A | -3.8803 | |
| 482 | E | A | -3.6176 | |
| 483 | A | A | 0.0000 | |
| 484 | L | A | -2.2031 | |
| 485 | H | A | -3.1300 | |
| 486 | Q | A | -2.7385 | |
| 487 | F | A | 0.0000 | |
| 488 | R | A | -3.0871 | |
| 489 | S | A | -2.1693 | |
| 490 | G | A | -2.3314 | |
| 491 | K | A | -2.6872 | |
| 492 | S | A | 0.0000 | |
| 493 | P | A | -1.5229 | |
| 494 | I | A | 0.0000 | |
| 495 | L | A | 0.0000 | |
| 496 | V | A | 0.0000 | |
| 497 | A | A | 0.0000 | |
| 498 | T | A | 0.0000 | |
| 499 | A | A | -0.1129 | |
| 500 | V | A | 0.8463 | |
| 501 | A | A | 0.0000 | |
| 502 | A | A | 0.0000 | |
| 503 | R | A | -1.4166 | |
| 504 | G | A | -1.0961 | |
| 505 | L | A | -0.7600 | |
| 506 | D | A | -0.9246 | |
| 507 | I | A | 0.0000 | |
| 508 | S | A | -1.4740 | |
| 509 | N | A | -2.0555 | |
| 510 | V | A | 0.0000 | |
| 511 | K | A | -1.2930 | |
| 512 | H | A | 0.0000 | |
| 513 | V | A | 0.0000 | |
| 514 | I | A | 0.0000 | |
| 515 | N | A | 0.0000 | |
| 516 | F | A | -0.4769 | |
| 517 | D | A | -1.0679 | |
| 518 | L | A | 0.0000 | |
| 519 | P | A | 0.0000 | |
| 520 | S | A | -1.5458 | |
| 521 | D | A | -2.2910 | |
| 522 | I | A | -1.9574 | |
| 523 | E | A | -1.9067 | |
| 524 | E | A | -1.5757 | |
| 525 | Y | A | 0.0000 | |
| 526 | V | A | -0.4684 | |
| 527 | H | A | -0.8595 | |
| 528 | R | A | 0.0000 | |
| 529 | I | A | 0.0000 | |
| 530 | G | A | -0.4620 | |
| 531 | R | A | -0.6794 | |
| 532 | T | A | 0.0000 | |
| 533 | G | A | -0.8470 | |
| 534 | R | A | -1.0361 | |
| 535 | V | A | 0.1858 | |
| 536 | G | A | -0.5064 | |
| 537 | N | A | -1.0027 | |
| 538 | L | A | 0.2714 | |
| 539 | G | A | 0.0000 | |
| 540 | L | A | -0.0172 | |
| 541 | A | A | 0.0000 | |
| 542 | T | A | 0.0000 | |
| 543 | S | A | 0.0000 | |
| 544 | F | A | 0.0000 | |
| 545 | F | A | 0.0000 | |
| 546 | N | A | 0.0000 | |
| 547 | E | A | -2.8831 | |
| 548 | R | A | -3.0823 | |
| 549 | N | A | -1.8942 | |
| 550 | I | A | -1.2895 | |
| 551 | N | A | -2.2438 | |
| 552 | I | A | 0.0000 | |
| 553 | T | A | 0.0000 | |
| 554 | K | A | -2.9947 | |
| 555 | D | A | -3.0917 | |
| 556 | L | A | 0.0000 | |
| 557 | L | A | -1.7858 | |
| 558 | D | A | -2.5314 | |
| 559 | L | A | -1.2603 | |
| 560 | L | A | 0.0000 | |
| 561 | V | A | -0.3808 | |
| 562 | E | A | -1.3069 | |
| 563 | A | A | 0.0000 | |
| 564 | K | A | -2.3303 | |
| 565 | Q | A | -1.9562 | |
| 566 | E | A | -2.0948 | |
| 567 | V | A | -0.9695 | |
| 568 | P | A | -0.7002 | |
| 569 | S | A | -0.6897 | |
| 570 | W | A | -0.3327 | |
| 571 | L | A | 0.0000 | |
| 572 | E | A | -1.8977 | |
| 573 | N | A | -1.8764 | |
| 574 | M | A | -1.3846 | |
| 575 | A | A | 0.0000 | |
| 576 | Y | A | -0.3968 | |
| 577 | E | A | -1.5959 |
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 | -0.9178 | 1.9393 | View | CSV | PDB |
| 4.5 | -1.0059 | 1.9084 | View | CSV | PDB |
| 5.0 | -1.1183 | 1.8746 | View | CSV | PDB |
| 5.5 | -1.2368 | 1.8507 | View | CSV | PDB |
| 6.0 | -1.3427 | 1.8471 | View | CSV | PDB |
| 6.5 | -1.4223 | 1.8663 | View | CSV | PDB |
| 7.0 | -1.4717 | 1.904 | View | CSV | PDB |
| 7.5 | -1.4977 | 1.9522 | View | CSV | PDB |
| 8.0 | -1.5092 | 2.0045 | View | CSV | PDB |
| 8.5 | -1.5098 | 2.0578 | View | CSV | PDB |
| 9.0 | -1.4991 | 2.1099 | 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