| Chain sequence(s) |
A: MDFFRVVENQQPPATMPLNVSFTNRNYDLDYDSVQPYFYCDEEENFYQQQQQSELQPPAPSEDIWKKFELLPTPPLSPSRRSGLCSPSYVAVTPFSLRGDNDGGGGSFSTADQLEMVTELLGGDMVNQSFICDPDDETFIKNIIIQDCMWSGFSAAAKLVSEKLASYQAARKDSGSPNPARGHSVCSTSSLYLQDLSAAASECIDPSVVFPYPLNDSSSPKSCASQDSSAFSPSSDSLLSSTESSPQGSPEPLVLHEETPPTTSSDSEEEQEDEEEIDVVSVEKRQAPGKRSESGSPSAGGHSKPPHSPLVLKRCHVSTHQHNYAAPPSTRKDYPAAKRVKLDSVRVLRQISNNRKCTSPRSSDTEENVKRRTHNVLERQRRNELKRSFFALRDQIPELENNEKAPKVVILKKATAYILSVQAEEQKLISEEDLLRKRREQLKHKLEQLRNSCA
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 partially or entirely disordered. Average 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 (00:05:34)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f3e78b62593ecce/tmp/folded.pdb (00:05:34)
[INFO] Main: Simulation completed successfully. (00:08:27)
|
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 | M | A | 0.6182 | |
| 2 | D | A | 0.0169 | |
| 3 | F | A | 1.7620 | |
| 4 | F | A | 1.8104 | |
| 5 | R | A | 0.6720 | |
| 6 | V | A | 1.7951 | |
| 7 | V | A | 1.1331 | |
| 8 | E | A | -1.3681 | |
| 9 | N | A | -2.6551 | |
| 10 | Q | A | -2.8588 | |
| 11 | Q | A | -2.2514 | |
| 12 | P | A | -1.2366 | |
| 13 | P | A | -0.6310 | |
| 14 | A | A | 0.0279 | |
| 15 | T | A | 0.3519 | |
| 16 | M | A | 1.2269 | |
| 17 | P | A | 0.8117 | |
| 18 | L | A | 1.4203 | |
| 19 | N | A | 0.4580 | |
| 20 | V | A | 1.9117 | |
| 21 | S | A | 1.2777 | |
| 22 | F | A | 1.5042 | |
| 23 | T | A | -0.2162 | |
| 24 | N | A | -1.8510 | |
| 25 | R | A | -2.7073 | |
| 26 | N | A | -2.1107 | |
| 27 | Y | A | -0.6245 | |
| 28 | D | A | -1.4528 | |
| 29 | L | A | -0.1070 | |
| 30 | D | A | -0.9639 | |
| 31 | Y | A | 0.0831 | |
| 32 | D | A | -1.3613 | |
| 33 | S | A | -0.4171 | |
| 34 | V | A | 0.7459 | |
| 35 | Q | A | -0.2310 | |
| 36 | P | A | 0.9496 | |
| 37 | Y | A | 2.5417 | |
| 38 | F | A | 2.9707 | |
| 39 | Y | A | 2.1789 | |
| 40 | C | A | 0.2450 | |
| 41 | D | A | -2.4381 | |
| 42 | E | A | -3.8690 | |
| 43 | E | A | -3.7781 | |
| 44 | E | A | -3.3555 | |
| 45 | N | A | -2.0523 | |
| 46 | F | A | 0.3729 | |
| 47 | Y | A | -0.2707 | |
| 48 | Q | A | -2.0238 | |
| 49 | Q | A | -2.2711 | |
| 50 | Q | A | -2.5199 | |
| 51 | Q | A | -2.8086 | |
| 52 | Q | A | -2.8743 | |
| 53 | S | A | -2.1627 | |
| 54 | E | A | -2.1470 | |
| 55 | L | A | -0.4429 | |
| 56 | Q | A | -1.4013 | |
| 57 | P | A | -0.8790 | |
| 58 | P | A | -0.7956 | |
| 59 | A | A | -0.7445 | |
| 60 | P | A | -0.8336 | |
| 61 | S | A | -1.5944 | |
| 62 | E | A | -2.7122 | |
| 63 | D | A | -2.8442 | |
| 64 | I | A | -0.7198 | |
| 65 | W | A | -0.2658 | |
| 66 | K | A | -2.0068 | |
| 67 | K | A | -1.2682 | |
| 68 | F | A | 0.9488 | |
| 69 | E | A | -0.7411 | |
| 70 | L | A | 1.0494 | |
| 71 | L | A | 1.2269 | |
| 72 | P | A | 0.5124 | |
| 73 | T | A | 0.3570 | |
| 74 | P | A | 0.0724 | |
| 75 | P | A | 0.2211 | |
| 76 | L | A | 1.1413 | |
| 77 | S | A | 0.0090 | |
| 78 | P | A | -0.8384 | |
| 79 | S | A | -1.6923 | |
| 80 | R | A | -3.0531 | |
| 81 | R | A | -2.9008 | |
| 82 | S | A | -1.4165 | |
| 83 | G | A | -0.4703 | |
| 84 | L | A | 1.3633 | |
| 85 | C | A | 1.1609 | |
| 86 | S | A | 0.4190 | |
| 87 | P | A | 0.2150 | |
| 88 | S | A | 0.7420 | |
| 89 | Y | A | 1.9888 | |
| 90 | V | A | 2.7517 | |
| 91 | A | A | 2.0087 | |
| 92 | V | A | 2.3048 | |
| 93 | T | A | 1.1535 | |
| 94 | P | A | 1.0992 | |
| 95 | F | A | 2.0140 | |
| 96 | S | A | 0.8917 | |
| 97 | L | A | 0.7832 | |
| 98 | R | A | -1.5114 | |
| 99 | G | A | -2.1605 | |
| 100 | D | A | -3.4346 | |
| 101 | N | A | -3.2636 | |
| 102 | D | A | -3.1215 | |
| 103 | G | A | -1.9534 | |
| 104 | G | A | -1.4187 | |
| 105 | G | A | -0.8401 | |
| 106 | G | A | -0.3401 | |
| 107 | S | A | 0.1965 | |
| 108 | F | A | 1.2888 | |
| 109 | S | A | 0.2105 | |
| 110 | T | A | 0.0210 | |
| 111 | A | A | -0.1489 | |
| 112 | D | A | -0.6867 | |
| 113 | Q | A | -0.4097 | |
| 114 | L | A | 0.5067 | |
| 115 | E | A | -1.3218 | |
| 116 | M | A | -0.0254 | |
| 117 | V | A | 0.8722 | |
| 118 | T | A | -0.0104 | |
| 119 | E | A | -0.9500 | |
| 120 | L | A | 1.6308 | |
| 121 | L | A | 1.6125 | |
| 122 | G | A | -0.1523 | |
| 123 | G | A | -0.1305 | |
| 124 | D | A | -0.9769 | |
| 125 | M | A | 0.7337 | |
| 126 | V | A | 1.3886 | |
| 127 | N | A | -0.7701 | |
| 128 | Q | A | -0.4926 | |
| 129 | S | A | 0.9236 | |
| 130 | F | A | 2.6103 | |
| 131 | I | A | 2.6143 | |
| 132 | C | A | 0.8245 | |
| 133 | D | A | -1.6542 | |
| 134 | P | A | -2.2725 | |
| 135 | D | A | -3.2432 | |
| 136 | D | A | -3.0488 | |
| 137 | E | A | -2.7628 | |
| 138 | T | A | -0.8448 | |
| 139 | F | A | 1.2979 | |
| 140 | I | A | 1.4121 | |
| 141 | K | A | -0.1005 | |
| 142 | N | A | 0.3059 | |
| 143 | I | A | 2.7012 | |
| 144 | I | A | 3.1253 | |
| 145 | I | A | 2.3326 | |
| 146 | Q | A | -0.0670 | |
| 147 | D | A | -0.2254 | |
| 148 | C | A | 1.7957 | |
| 149 | M | A | 1.5940 | |
| 150 | W | A | 1.3200 | |
| 151 | S | A | 0.7863 | |
| 152 | G | A | 0.9235 | |
| 153 | F | A | 1.8537 | |
| 154 | S | A | 0.4784 | |
| 155 | A | A | 0.5140 | |
| 156 | A | A | 0.8636 | |
| 157 | A | A | 0.3911 | |
| 158 | K | A | -0.9250 | |
| 159 | L | A | 0.9143 | |
| 160 | V | A | 1.4729 | |
| 161 | S | A | -0.0524 | |
| 162 | E | A | -1.1619 | |
| 163 | K | A | -0.3894 | |
| 164 | L | A | 1.1435 | |
| 165 | A | A | 0.0569 | |
| 166 | S | A | -0.5583 | |
| 167 | Y | A | -0.0379 | |
| 168 | Q | A | -1.2663 | |
| 169 | A | A | -1.4053 | |
| 170 | A | A | -1.7226 | |
| 171 | R | A | -3.2790 | |
| 172 | K | A | -3.6458 | |
| 173 | D | A | -3.3383 | |
| 174 | S | A | -2.1091 | |
| 175 | G | A | -1.3764 | |
| 176 | S | A | -1.1368 | |
| 177 | P | A | -1.1575 | |
| 178 | N | A | -1.5771 | |
| 179 | P | A | -1.3560 | |
| 180 | A | A | -1.3336 | |
| 181 | R | A | -2.3376 | |
| 182 | G | A | -2.0197 | |
| 183 | H | A | -1.3537 | |
| 184 | S | A | 0.1300 | |
| 185 | V | A | 1.7766 | |
| 186 | C | A | 1.4354 | |
| 187 | S | A | 0.5481 | |
| 188 | T | A | 0.5926 | |
| 189 | S | A | 0.4404 | |
| 190 | S | A | 0.8905 | |
| 191 | L | A | 1.8362 | |
| 192 | Y | A | 2.0870 | |
| 193 | L | A | 1.8803 | |
| 194 | Q | A | -0.0079 | |
| 195 | D | A | -0.4530 | |
| 196 | L | A | 1.1477 | |
| 197 | S | A | -0.1625 | |
| 198 | A | A | -0.6627 | |
| 199 | A | A | -0.5597 | |
| 200 | A | A | -0.0787 | |
| 201 | S | A | -0.5731 | |
| 202 | E | A | -1.2084 | |
| 203 | C | A | 0.2721 | |
| 204 | I | A | 1.5781 | |
| 205 | D | A | 0.0717 | |
| 206 | P | A | 1.0511 | |
| 207 | S | A | 1.4282 | |
| 208 | V | A | 2.9233 | |
| 209 | V | A | 3.3900 | |
| 210 | F | A | 2.9951 | |
| 211 | P | A | 2.0809 | |
| 212 | Y | A | 2.2439 | |
| 213 | P | A | 0.6011 | |
| 214 | L | A | 0.6824 | |
| 215 | N | A | -1.3900 | |
| 216 | D | A | -2.2865 | |
| 217 | S | A | -1.4161 | |
| 218 | S | A | -1.3030 | |
| 219 | S | A | -1.1825 | |
| 220 | P | A | -1.3061 | |
| 221 | K | A | -1.8560 | |
| 222 | S | A | -0.7510 | |
| 223 | C | A | 0.2683 | |
| 224 | A | A | 0.0385 | |
| 225 | S | A | -1.0150 | |
| 226 | Q | A | -2.3438 | |
| 227 | D | A | -2.6601 | |
| 228 | S | A | -1.4232 | |
| 229 | S | A | -0.3190 | |
| 230 | A | A | 0.8021 | |
| 231 | F | A | 1.7616 | |
| 232 | S | A | 0.6914 | |
| 233 | P | A | -0.1076 | |
| 234 | S | A | -0.8813 | |
| 235 | S | A | -1.3925 | |
| 236 | D | A | -1.7339 | |
| 237 | S | A | -0.1267 | |
| 238 | L | A | 1.7554 | |
| 239 | L | A | 2.0781 | |
| 240 | S | A | 0.8569 | |
| 241 | S | A | -0.4129 | |
| 242 | T | A | -0.9938 | |
| 243 | E | A | -2.0818 | |
| 244 | S | A | -1.3010 | |
| 245 | S | A | -1.1973 | |
| 246 | P | A | -1.2896 | |
| 247 | Q | A | -1.6820 | |
| 248 | G | A | -1.2861 | |
| 249 | S | A | -1.3436 | |
| 250 | P | A | -1.3758 | |
| 251 | E | A | -1.4804 | |
| 252 | P | A | 0.1913 | |
| 253 | L | A | 2.0276 | |
| 254 | V | A | 2.5030 | |
| 255 | L | A | 1.5645 | |
| 256 | H | A | -0.9741 | |
| 257 | E | A | -2.6156 | |
| 258 | E | A | -2.9116 | |
| 259 | T | A | -1.7356 | |
| 260 | P | A | -1.0708 | |
| 261 | P | A | -0.6606 | |
| 262 | T | A | -0.3710 | |
| 263 | T | A | -0.3473 | |
| 264 | S | A | -0.8319 | |
| 265 | S | A | -1.5043 | |
| 266 | D | A | -2.7235 | |
| 267 | S | A | -2.7513 | |
| 268 | E | A | -3.9374 | |
| 269 | E | A | -4.4414 | |
| 270 | E | A | -4.6019 | |
| 271 | Q | A | -4.5151 | |
| 272 | E | A | -4.7661 | |
| 273 | D | A | -4.9339 | |
| 274 | E | A | -4.4674 | |
| 275 | E | A | -4.0283 | |
| 276 | E | A | -2.7887 | |
| 277 | I | A | 0.2654 | |
| 278 | D | A | -0.1990 | |
| 279 | V | A | 2.3035 | |
| 280 | V | A | 2.5007 | |
| 281 | S | A | 1.0631 | |
| 282 | V | A | 0.7866 | |
| 283 | E | A | -2.2002 | |
| 284 | K | A | -3.2681 | |
| 285 | R | A | -3.4951 | |
| 286 | Q | A | -2.7488 | |
| 287 | A | A | -1.5634 | |
| 288 | P | A | -1.2669 | |
| 289 | G | A | -1.8884 | |
| 290 | K | A | -2.9209 | |
| 291 | R | A | -3.2808 | |
| 292 | S | A | -2.5343 | |
| 293 | E | A | -2.5100 | |
| 294 | S | A | -1.4320 | |
| 295 | G | A | -1.0818 | |
| 296 | S | A | -0.6423 | |
| 297 | P | A | -0.5466 | |
| 298 | S | A | -0.4444 | |
| 299 | A | A | -0.4279 | |
| 300 | G | A | -0.9138 | |
| 301 | G | A | -1.2218 | |
| 302 | H | A | -1.7947 | |
| 303 | S | A | -1.6778 | |
| 304 | K | A | -2.3149 | |
| 305 | P | A | -1.4760 | |
| 306 | P | A | -1.3346 | |
| 307 | H | A | -1.3154 | |
| 308 | S | A | -0.2833 | |
| 309 | P | A | 0.8029 | |
| 310 | L | A | 2.3012 | |
| 311 | V | A | 2.4296 | |
| 312 | L | A | 1.5565 | |
| 313 | K | A | -1.0404 | |
| 314 | R | A | -1.6192 | |
| 315 | C | A | -0.4334 | |
| 316 | H | A | -0.5919 | |
| 317 | V | A | 0.9574 | |
| 318 | S | A | -0.0732 | |
| 319 | T | A | -0.7804 | |
| 320 | H | A | -1.9087 | |
| 321 | Q | A | -2.4202 | |
| 322 | H | A | -2.0984 | |
| 323 | N | A | -1.6196 | |
| 324 | Y | A | 0.2220 | |
| 325 | A | A | 0.0769 | |
| 326 | A | A | -0.2392 | |
| 327 | P | A | -0.3405 | |
| 328 | P | A | -0.5743 | |
| 329 | S | A | -1.1684 | |
| 330 | T | A | -1.8797 | |
| 331 | R | A | -3.1577 | |
| 332 | K | A | -3.2142 | |
| 333 | D | A | -2.5720 | |
| 334 | Y | A | -0.3108 | |
| 335 | P | A | -0.1987 | |
| 336 | A | A | -0.2985 | |
| 337 | A | A | -1.0150 | |
| 338 | K | A | -2.1980 | |
| 339 | R | A | -2.0931 | |
| 340 | V | A | -0.1360 | |
| 341 | K | A | -0.8948 | |
| 342 | L | A | 0.2579 | |
| 343 | D | A | -1.0472 | |
| 344 | S | A | -0.2664 | |
| 345 | V | A | 0.8745 | |
| 346 | R | A | 0.0833 | |
| 347 | V | A | 1.2929 | |
| 348 | L | A | 1.0352 | |
| 349 | R | A | -0.9311 | |
| 350 | Q | A | -0.8030 | |
| 351 | I | A | 0.4848 | |
| 352 | S | A | -0.9521 | |
| 353 | N | A | -2.2463 | |
| 354 | N | A | -2.9276 | |
| 355 | R | A | -3.4760 | |
| 356 | K | A | -2.6885 | |
| 357 | C | A | -0.6146 | |
| 358 | T | A | -0.7663 | |
| 359 | S | A | -0.8553 | |
| 360 | P | A | -1.5187 | |
| 361 | R | A | -2.6225 | |
| 362 | S | A | -2.5100 | |
| 363 | S | A | -2.8535 | |
| 364 | D | A | -3.4779 | |
| 365 | T | A | -2.8717 | |
| 366 | E | A | -3.6551 | |
| 367 | E | A | -4.1886 | |
| 368 | N | A | -3.1455 | |
| 369 | V | A | -1.9997 | |
| 370 | K | A | -3.3268 | |
| 371 | R | A | -4.0715 | |
| 372 | R | A | -3.2689 | |
| 373 | T | A | -2.1775 | |
| 374 | H | A | -2.9760 | |
| 375 | N | A | -3.1921 | |
| 376 | V | A | -1.5520 | |
| 377 | L | A | -2.0588 | |
| 378 | E | A | -4.0562 | |
| 379 | R | A | -4.2737 | |
| 380 | Q | A | -4.1689 | |
| 381 | R | A | -4.8900 | |
| 382 | R | A | -4.7443 | |
| 383 | N | A | -4.2195 | |
| 384 | E | A | -4.2085 | |
| 385 | L | A | -2.1319 | |
| 386 | K | A | -2.8181 | |
| 387 | R | A | -2.7168 | |
| 388 | S | A | -1.2428 | |
| 389 | F | A | -0.5713 | |
| 390 | F | A | -1.1358 | |
| 391 | A | A | -0.7366 | |
| 392 | L | A | -0.5798 | |
| 393 | R | A | -2.2834 | |
| 394 | D | A | -3.1584 | |
| 395 | Q | A | -2.2707 | |
| 396 | I | A | 0.0000 | |
| 397 | P | A | -2.6135 | |
| 398 | E | A | -3.2303 | |
| 399 | L | A | 0.0000 | |
| 400 | E | A | -4.3225 | |
| 401 | N | A | -3.9473 | |
| 402 | N | A | -4.1062 | |
| 403 | E | A | -3.8706 | |
| 404 | K | A | -3.1797 | |
| 405 | A | A | -2.0165 | |
| 406 | P | A | -0.8865 | |
| 407 | K | A | -0.8546 | |
| 408 | V | A | 1.0009 | |
| 409 | V | A | 0.2762 | |
| 410 | I | A | 0.0000 | |
| 411 | L | A | 0.4516 | |
| 412 | K | A | -1.0452 | |
| 413 | K | A | -0.7655 | |
| 414 | A | A | 0.1852 | |
| 415 | T | A | 0.5802 | |
| 416 | A | A | 0.7936 | |
| 417 | Y | A | 1.0092 | |
| 418 | I | A | 2.2298 | |
| 419 | L | A | 1.7401 | |
| 420 | S | A | 0.3961 | |
| 421 | V | A | -0.2416 | |
| 422 | Q | A | -1.4372 | |
| 423 | A | A | -1.7557 | |
| 424 | E | A | -2.7456 | |
| 425 | E | A | -2.9486 | |
| 426 | Q | A | -2.9780 | |
| 427 | K | A | -3.0593 | |
| 428 | L | A | -1.3245 | |
| 429 | I | A | -0.3860 | |
| 430 | S | A | -1.7346 | |
| 431 | E | A | -2.5934 | |
| 432 | E | A | -2.8536 | |
| 433 | D | A | -2.7591 | |
| 434 | L | A | -1.4285 | |
| 435 | L | A | -2.4713 | |
| 436 | R | A | -4.3333 | |
| 437 | K | A | -4.3298 | |
| 438 | R | A | -4.0138 | |
| 439 | R | A | -4.2702 | |
| 440 | E | A | -3.6442 | |
| 441 | Q | A | -3.7114 | |
| 442 | L | A | -2.6924 | |
| 443 | K | A | -3.3577 | |
| 444 | H | A | -3.4432 | |
| 445 | K | A | -2.8128 | |
| 446 | L | A | -1.7016 | |
| 447 | E | A | -3.4852 | |
| 448 | Q | A | -2.8217 | |
| 449 | L | A | -1.2571 | |
| 450 | R | A | -2.6234 | |
| 451 | N | A | -2.4559 | |
| 452 | S | A | -1.0287 | |
| 453 | C | A | -0.1553 | |
| 454 | A | A | -0.2486 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.2977 | 6.4782 | View | CSV | PDB |
| 4.5 | -0.4276 | 6.4289 | View | CSV | PDB |
| 5.0 | -0.5913 | 6.378 | View | CSV | PDB |
| 5.5 | -0.7595 | 6.3266 | View | CSV | PDB |
| 6.0 | -0.9028 | 6.2751 | View | CSV | PDB |
| 6.5 | -1.0019 | 6.2239 | View | CSV | PDB |
| 7.0 | -1.0536 | 6.1737 | View | CSV | PDB |
| 7.5 | -1.0704 | 6.1265 | View | CSV | PDB |
| 8.0 | -1.0666 | 6.0865 | View | CSV | PDB |
| 8.5 | -1.0473 | 6.0586 | View | CSV | PDB |
| 9.0 | -1.0107 | 6.0418 | 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