| 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 |
| 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 (00:07:29)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5f660b10f5425d7/tmp/folded.pdb (00:07:29)
[INFO] Main: Simulation completed successfully. (00:12:53)
|
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 | 0.0056 | |
| 130 | E | A | -1.2731 | |
| 131 | Y | A | -0.3237 | |
| 132 | T | A | -0.6915 | |
| 133 | Y | A | -0.5888 | |
| 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 | -0.1842 | |
| 140 | S | A | 0.0000 | |
| 141 | G | A | -0.1125 | |
| 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 | -0.1206 | |
| 153 | A | A | -0.1286 | |
| 154 | A | A | -0.6917 | |
| 155 | G | A | -0.6025 | |
| 156 | R | A | -1.2496 | |
| 157 | S | A | -0.7131 | |
| 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 | -1.2061 | |
| 164 | M | A | -0.3957 | |
| 165 | P | A | -0.1605 | |
| 166 | I | A | 0.8422 | |
| 167 | I | A | 0.6339 | |
| 168 | G | A | 0.0000 | |
| 169 | G | A | 0.0835 | |
| 170 | N | A | -0.1755 | |
| 171 | S | A | 0.1642 | |
| 172 | L | A | 0.7437 | |
| 173 | I | A | 0.9524 | |
| 174 | S | A | 0.3654 | |
| 175 | G | A | 0.0742 | |
| 176 | A | A | 0.0000 | |
| 177 | E | A | -0.3158 | |
| 178 | M | A | 0.0000 | |
| 179 | N | A | 0.0000 | |
| 180 | V | A | 0.0000 | |
| 181 | A | A | 0.0000 | |
| 182 | G | A | -0.5276 | |
| 183 | S | A | 0.0000 | |
| 184 | W | A | -1.0396 | |
| 185 | V | A | 0.0000 | |
| 186 | Q | A | 0.0000 | |
| 187 | K | A | -2.5154 | |
| 188 | N | A | -2.4921 | |
| 189 | M | A | -1.5917 | |
| 190 | G | A | -1.2994 | |
| 191 | I | A | -0.6801 | |
| 192 | T | A | -0.5597 | |
| 193 | D | A | -0.9546 | |
| 194 | S | A | -0.9430 | |
| 195 | K | A | -1.9298 | |
| 196 | E | A | -2.2047 | |
| 197 | L | A | -0.5567 | |
| 198 | F | A | 0.0000 | |
| 199 | I | A | -1.3516 | |
| 200 | S | A | -0.8300 | |
| 201 | D | A | 0.0000 | |
| 202 | T | A | 0.0000 | |
| 203 | L | A | -1.0250 | |
| 204 | K | A | -1.9421 | |
| 205 | G | A | -1.4139 | |
| 206 | G | A | 0.0000 | |
| 207 | D | A | -2.0271 | |
| 208 | F | A | -0.4833 | |
| 209 | K | A | -1.8099 | |
| 210 | G | A | 0.0000 | |
| 211 | D | A | -1.6210 | |
| 212 | P | A | -1.7654 | |
| 213 | E | A | -2.7155 | |
| 214 | M | A | 0.0000 | |
| 215 | V | A | 0.0000 | |
| 216 | K | A | -2.9955 | |
| 217 | T | A | -1.8886 | |
| 218 | M | A | 0.0000 | |
| 219 | V | A | 0.0000 | |
| 220 | D | A | -1.9010 | |
| 221 | N | A | -1.3544 | |
| 222 | A | A | 0.0000 | |
| 223 | V | A | -0.4095 | |
| 224 | G | A | -0.7887 | |
| 225 | A | A | 0.0000 | |
| 226 | A | A | 0.0000 | |
| 227 | E | A | -1.5577 | |
| 228 | W | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | R | A | -2.7275 | |
| 231 | D | A | -2.8183 | |
| 232 | Y | A | -1.4040 | |
| 233 | V | A | 0.0000 | |
| 234 | K | A | -2.8594 | |
| 235 | V | A | 0.0000 | |
| 236 | E | A | -3.0286 | |
| 237 | F | A | 0.0000 | |
| 238 | Y | A | -1.3644 | |
| 239 | P | A | -1.8477 | |
| 240 | D | A | -2.4589 | |
| 241 | Q | A | -1.3739 | |
| 242 | L | A | -0.6608 | |
| 243 | F | A | -0.3099 | |
| 244 | Q | A | -0.9654 | |
| 245 | F | A | -0.6959 | |
| 246 | G | A | -1.3268 | |
| 247 | G | A | -1.1002 | |
| 248 | H | A | 0.0000 | |
| 249 | S | A | -0.3639 | |
| 250 | V | A | -0.3616 | |
| 251 | K | A | -1.0573 | |
| 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 | -1.8287 | |
| 258 | G | A | -1.1811 | |
| 259 | H | A | -0.5359 | |
| 260 | T | A | -0.0714 | |
| 261 | G | A | 0.0000 | |
| 262 | A | A | 0.0486 | |
| 263 | E | A | 0.0000 | |
| 264 | V | A | 0.0000 | |
| 265 | I | A | 0.0000 | |
| 266 | S | A | 0.2168 | |
| 267 | K | A | -0.7477 | |
| 268 | F | A | 0.0000 | |
| 269 | S | A | -0.0259 | |
| 270 | I | A | 0.3056 | |
| 271 | K | A | -0.9049 | |
| 272 | A | A | 0.0000 | |
| 273 | D | A | -2.1544 | |
| 274 | E | A | -2.2085 | |
| 275 | V | A | -0.9121 | |
| 276 | G | A | -1.3431 | |
| 277 | L | A | 0.0000 | |
| 278 | P | A | -0.3835 | |
| 279 | I | A | -0.1040 | |
| 280 | H | A | -0.3475 | |
| 281 | T | A | -0.6255 | |
| 282 | N | A | -1.7442 | |
| 283 | T | A | 0.0000 | |
| 284 | K | A | -2.0527 | |
| 285 | A | A | 0.0000 | |
| 286 | E | A | -1.7992 | |
| 287 | K | A | -2.0106 | |
| 288 | L | A | 0.0000 | |
| 289 | I | A | -0.7347 | |
| 290 | Q | A | -1.3621 | |
| 291 | D | A | -1.5065 | |
| 292 | Q | A | -1.8052 | |
| 293 | T | A | -1.3677 | |
| 294 | G | A | -1.3894 | |
| 295 | R | A | -1.9462 | |
| 296 | I | A | 0.0000 | |
| 297 | V | A | -0.7960 | |
| 298 | G | A | 0.0000 | |
| 299 | V | A | 0.0000 | |
| 300 | E | A | -1.7007 | |
| 301 | A | A | 0.0000 | |
| 302 | A | A | -2.1012 | |
| 303 | H | A | -2.1750 | |
| 304 | N | A | -2.4608 | |
| 305 | G | A | -2.0018 | |
| 306 | K | A | -2.2728 | |
| 307 | T | A | -1.6983 | |
| 308 | I | A | 0.0000 | |
| 309 | T | A | -1.0091 | |
| 310 | Y | A | 0.0000 | |
| 311 | H | A | -1.0490 | |
| 312 | A | A | 0.0000 | |
| 313 | K | A | -2.1566 | |
| 314 | R | A | -2.2570 | |
| 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 | -0.3449 | |
| 321 | G | A | -0.4128 | |
| 322 | G | A | 0.0000 | |
| 323 | F | A | 0.0000 | |
| 324 | S | A | 0.0000 | |
| 325 | S | A | -0.4739 | |
| 326 | N | A | -0.8628 | |
| 327 | M | A | -1.7627 | |
| 328 | E | A | -2.7937 | |
| 329 | M | A | -1.7377 | |
| 330 | R | A | 0.0000 | |
| 331 | K | A | -3.1803 | |
| 332 | K | A | -2.7779 | |
| 333 | Y | A | -1.2699 | |
| 334 | N | A | -1.5729 | |
| 335 | P | A | -2.3319 | |
| 336 | E | A | -2.5064 | |
| 337 | L | A | 0.0000 | |
| 338 | D | A | -3.0867 | |
| 339 | E | A | -3.3994 | |
| 340 | R | A | -3.0676 | |
| 341 | Y | A | 0.0000 | |
| 342 | G | A | -1.1396 | |
| 343 | S | A | -0.4670 | |
| 344 | T | A | 0.0000 | |
| 345 | G | A | -0.3119 | |
| 346 | H | A | -0.3141 | |
| 347 | A | A | -0.2536 | |
| 348 | G | A | -0.3882 | |
| 349 | G | A | 0.0000 | |
| 350 | T | A | -0.3324 | |
| 351 | G | A | 0.0000 | |
| 352 | D | A | -0.6017 | |
| 353 | G | A | 0.0000 | |
| 354 | I | A | 0.0000 | |
| 355 | V | A | -0.2171 | |
| 356 | M | A | 0.0000 | |
| 357 | A | A | 0.0000 | |
| 358 | E | A | -2.8724 | |
| 359 | K | A | -2.7295 | |
| 360 | I | A | 0.0000 | |
| 361 | H | A | -2.7305 | |
| 362 | A | A | 0.0000 | |
| 363 | A | A | -2.3700 | |
| 364 | A | A | -1.3983 | |
| 365 | K | A | -1.6422 | |
| 366 | N | A | -1.0550 | |
| 367 | M | A | 0.0000 | |
| 368 | G | A | -0.4496 | |
| 369 | Y | A | 0.3383 | |
| 370 | I | A | 0.3306 | |
| 371 | Q | A | 0.0000 | |
| 372 | S | A | -0.3133 | |
| 373 | Y | A | -0.1952 | |
| 374 | P | A | 0.0000 | |
| 375 | I | A | 0.0000 | |
| 376 | C | A | 0.0000 | |
| 377 | S | A | 0.0000 | |
| 378 | P | A | -0.6721 | |
| 379 | T | A | -0.5838 | |
| 380 | S | A | -0.5417 | |
| 381 | G | A | 0.0000 | |
| 382 | A | A | 0.0330 | |
| 383 | I | A | 0.3157 | |
| 384 | A | A | 0.0000 | |
| 385 | L | A | 0.2123 | |
| 386 | I | A | 0.0000 | |
| 387 | A | A | 0.0000 | |
| 388 | D | A | -0.0101 | |
| 389 | S | A | 0.0000 | |
| 390 | R | A | 0.0000 | |
| 391 | F | A | 0.9154 | |
| 392 | F | A | 1.3224 | |
| 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 | -1.5719 | |
| 400 | K | A | -2.6624 | |
| 401 | G | A | 0.0000 | |
| 402 | E | A | -2.1578 | |
| 403 | R | A | 0.0000 | |
| 404 | F | A | -0.2231 | |
| 405 | V | A | 0.0000 | |
| 406 | E | A | -0.7093 | |
| 407 | E | A | 0.0000 | |
| 408 | L | A | -0.7314 | |
| 409 | E | A | -1.4999 | |
| 410 | R | A | -2.3464 | |
| 411 | R | A | -1.7624 | |
| 412 | D | A | -1.9879 | |
| 413 | V | A | -0.9834 | |
| 414 | I | A | 0.0000 | |
| 415 | S | A | -1.0667 | |
| 416 | H | A | -1.1238 | |
| 417 | A | A | -0.5118 | |
| 418 | I | A | 0.0000 | |
| 419 | L | A | -0.4101 | |
| 420 | A | A | -0.3869 | |
| 421 | Q | A | -0.7420 | |
| 422 | P | A | -0.8436 | |
| 423 | G | A | -0.8787 | |
| 424 | R | A | -1.0779 | |
| 425 | Y | A | -0.4726 | |
| 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 | -1.8097 | |
| 433 | D | A | -2.3410 | |
| 434 | I | A | 0.0000 | |
| 435 | E | A | 0.0000 | |
| 436 | N | A | -1.4911 | |
| 437 | V | A | 0.7622 | |
| 438 | A | A | 0.0000 | |
| 439 | H | A | -0.9037 | |
| 440 | T | A | 0.0000 | |
| 441 | V | A | 0.0000 | |
| 442 | E | A | -2.3797 | |
| 443 | M | A | -1.3065 | |
| 444 | H | A | 0.0000 | |
| 445 | Q | A | -2.4267 | |
| 446 | G | A | -2.0651 | |
| 447 | E | A | -1.6949 | |
| 448 | L | A | -2.2995 | |
| 449 | K | A | -3.1716 | |
| 450 | E | A | -2.9805 | |
| 451 | F | A | 0.0000 | |
| 452 | T | A | -2.4131 | |
| 453 | K | A | -3.1716 | |
| 454 | D | A | -2.8856 | |
| 455 | G | A | -1.4778 | |
| 456 | L | A | 0.0000 | |
| 457 | M | A | 0.0000 | |
| 458 | Y | A | -0.9783 | |
| 459 | K | A | -1.9256 | |
| 460 | V | A | 0.0000 | |
| 461 | D | A | -2.8398 | |
| 462 | T | A | -2.4011 | |
| 463 | L | A | 0.0000 | |
| 464 | E | A | -2.7622 | |
| 465 | E | A | -2.7628 | |
| 466 | A | A | 0.0000 | |
| 467 | A | A | 0.0000 | |
| 468 | K | A | -2.6891 | |
| 469 | V | A | -1.0928 | |
| 470 | F | A | -0.8667 | |
| 471 | N | A | -2.1092 | |
| 472 | I | A | 0.0000 | |
| 473 | P | A | -2.7474 | |
| 474 | E | A | -3.4318 | |
| 475 | D | A | -3.1529 | |
| 476 | K | A | -3.1963 | |
| 477 | L | A | 0.0000 | |
| 478 | L | A | -2.1165 | |
| 479 | S | A | -2.2333 | |
| 480 | T | A | -2.0971 | |
| 481 | I | A | 0.0000 | |
| 482 | K | A | -2.9146 | |
| 483 | D | A | -2.9080 | |
| 484 | V | A | 0.0000 | |
| 485 | N | A | -2.0851 | |
| 486 | H | A | -2.6143 | |
| 487 | Y | A | 0.0000 | |
| 488 | A | A | -1.4473 | |
| 489 | A | A | -1.0290 | |
| 490 | T | A | -1.2351 | |
| 491 | G | A | -1.9389 | |
| 492 | K | A | -3.0637 | |
| 493 | D | A | 0.0000 | |
| 494 | E | A | -2.8351 | |
| 495 | A | A | -1.3167 | |
| 496 | F | A | -1.0403 | |
| 497 | N | A | -2.5478 | |
| 498 | H | A | 0.0000 | |
| 499 | R | A | -2.5779 | |
| 500 | S | A | -1.2941 | |
| 501 | G | A | -1.2927 | |
| 502 | L | A | 0.0000 | |
| 503 | V | A | -0.4281 | |
| 504 | D | A | -2.0695 | |
| 505 | L | A | 0.0000 | |
| 506 | S | A | -1.5807 | |
| 507 | K | A | -2.6886 | |
| 508 | G | A | -2.3138 | |
| 509 | P | A | -2.1119 | |
| 510 | Y | A | 0.0000 | |
| 511 | W | A | 0.0000 | |
| 512 | I | A | 0.0000 | |
| 513 | L | A | 0.0000 | |
| 514 | K | A | -0.2625 | |
| 515 | A | A | 0.0000 | |
| 516 | T | A | -0.2142 | |
| 517 | P | A | 0.0000 | |
| 518 | S | A | 0.0000 | |
| 519 | V | A | 0.0000 | |
| 520 | H | A | -0.2018 | |
| 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 | -1.3324 | |
| 530 | T | A | -1.4314 | |
| 531 | R | A | -1.5344 | |
| 532 | T | A | 0.0000 | |
| 533 | R | A | -0.9414 | |
| 534 | V | A | 0.0000 | |
| 535 | L | A | -1.4425 | |
| 536 | D | A | -2.5887 | |
| 537 | E | A | -3.3424 | |
| 538 | Q | A | -2.9291 | |
| 539 | G | A | -2.3914 | |
| 540 | K | A | -2.5507 | |
| 541 | V | A | -1.2218 | |
| 542 | I | A | 0.0000 | |
| 543 | P | A | -0.9846 | |
| 544 | G | A | -1.0515 | |
| 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 | -0.3112 | |
| 551 | V | A | 0.0000 | |
| 552 | T | A | 0.0000 | |
| 553 | G | A | 0.0000 | |
| 554 | L | A | -0.9869 | |
| 555 | T | A | 0.0000 | |
| 556 | H | A | 0.0000 | |
| 557 | G | A | 0.0000 | |
| 558 | T | A | -0.7696 | |
| 559 | N | A | -0.8400 | |
| 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 | -0.0867 | |
| 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 | -0.5261 | |
| 575 | I | A | -0.6403 | |
| 576 | A | A | 0.0000 | |
| 577 | G | A | 0.0000 | |
| 578 | Q | A | -1.5360 | |
| 579 | E | A | -1.5886 | |
| 580 | A | A | 0.0000 | |
| 581 | A | A | 0.0000 | |
| 582 | K | A | -2.2133 |
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 | -0.7272 | 2.7561 | View | CSV | PDB |
| 4.5 | -0.7847 | 2.7084 | View | CSV | PDB |
| 5.0 | -0.8529 | 2.6537 | View | CSV | PDB |
| 5.5 | -0.9174 | 2.5977 | View | CSV | PDB |
| 6.0 | -0.9623 | 2.5444 | View | CSV | PDB |
| 6.5 | -0.9764 | 2.4962 | View | CSV | PDB |
| 7.0 | -0.9601 | 2.4507 | View | CSV | PDB |
| 7.5 | -0.9236 | 2.4366 | View | CSV | PDB |
| 8.0 | -0.8758 | 2.4516 | View | CSV | PDB |
| 8.5 | -0.8198 | 2.4667 | View | CSV | PDB |
| 9.0 | -0.7558 | 2.4818 | 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