| Chain sequence(s) |
A: MDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSIGGGGSGGGGSEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFNGGGGSGGGGSFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTHHHHHH
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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:50)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/ba473fe81b96f41/tmp/folded.pdb (00:08:50)
[INFO] Main: Simulation completed successfully. (00:16:12)
|
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 | -0.4993 | |
| 2 | D | A | -2.4547 | |
| 3 | D | A | -3.0677 | |
| 4 | R | A | -2.7083 | |
| 5 | F | A | -0.4306 | |
| 6 | N | A | -1.7398 | |
| 7 | D | A | -1.6252 | |
| 8 | V | A | 0.5326 | |
| 9 | N | A | -0.6705 | |
| 10 | T | A | -0.2488 | |
| 11 | I | A | 0.4932 | |
| 12 | N | A | -1.9650 | |
| 13 | K | A | -2.8447 | |
| 14 | K | A | -3.0017 | |
| 15 | Q | A | -2.5203 | |
| 16 | F | A | -0.8280 | |
| 17 | T | A | -1.5143 | |
| 18 | E | A | -2.3153 | |
| 19 | E | A | -2.4130 | |
| 20 | E | A | -1.1489 | |
| 21 | F | A | 0.5829 | |
| 22 | S | A | -0.7750 | |
| 23 | R | A | -1.4539 | |
| 24 | L | A | 0.5870 | |
| 25 | I | A | 1.0455 | |
| 26 | N | A | -0.7152 | |
| 27 | S | A | -0.6806 | |
| 28 | M | A | -0.0033 | |
| 29 | L | A | -0.1985 | |
| 30 | K | A | -2.1917 | |
| 31 | E | A | -3.0777 | |
| 32 | Y | A | -1.4128 | |
| 33 | I | A | -1.4655 | |
| 34 | E | A | -4.1428 | |
| 35 | D | A | -4.6370 | |
| 36 | N | A | -3.6284 | |
| 37 | K | A | -4.7811 | |
| 38 | K | A | -5.0482 | |
| 39 | D | A | -4.9753 | |
| 40 | K | A | -4.3504 | |
| 41 | H | A | -3.0806 | |
| 42 | P | A | -1.8810 | |
| 43 | T | A | -1.6907 | |
| 44 | Q | A | -2.2627 | |
| 45 | K | A | -2.4213 | |
| 46 | T | A | -1.4928 | |
| 47 | T | A | -1.2226 | |
| 48 | P | A | -1.3983 | |
| 49 | K | A | -1.9957 | |
| 50 | P | A | -1.2278 | |
| 51 | T | A | -0.9188 | |
| 52 | T | A | -1.0121 | |
| 53 | P | A | -1.2516 | |
| 54 | K | A | -2.0775 | |
| 55 | Q | A | -1.6368 | |
| 56 | I | A | -0.0764 | |
| 57 | N | A | -1.7545 | |
| 58 | D | A | -2.2961 | |
| 59 | G | A | -1.9000 | |
| 60 | T | A | -1.1756 | |
| 61 | S | A | -1.6552 | |
| 62 | D | A | -2.8061 | |
| 63 | K | A | -2.7127 | |
| 64 | T | A | -1.8530 | |
| 65 | S | A | -1.6429 | |
| 66 | D | A | -2.1927 | |
| 67 | T | A | -1.2919 | |
| 68 | H | A | -1.2029 | |
| 69 | T | A | -0.4154 | |
| 70 | I | A | 0.4305 | |
| 71 | K | A | -1.7641 | |
| 72 | R | A | -2.2611 | |
| 73 | T | A | -1.4555 | |
| 74 | T | A | -1.2866 | |
| 75 | P | A | -1.3985 | |
| 76 | K | A | -1.9957 | |
| 77 | P | A | -1.2231 | |
| 78 | T | A | -0.9118 | |
| 79 | T | A | -0.9946 | |
| 80 | P | A | -1.2342 | |
| 81 | K | A | -2.0763 | |
| 82 | Q | A | -1.6449 | |
| 83 | I | A | -0.0736 | |
| 84 | N | A | -1.7645 | |
| 85 | D | A | -2.3223 | |
| 86 | G | A | -1.8848 | |
| 87 | T | A | -1.5047 | |
| 88 | S | A | -1.8711 | |
| 89 | D | A | -2.8314 | |
| 90 | K | A | -2.9252 | |
| 91 | T | A | -1.8945 | |
| 92 | S | A | -1.8979 | |
| 93 | D | A | -2.3826 | |
| 94 | T | A | -1.2740 | |
| 95 | H | A | -1.1762 | |
| 96 | T | A | -0.4545 | |
| 97 | I | A | 0.3855 | |
| 98 | K | A | -1.7770 | |
| 99 | R | A | -2.2492 | |
| 100 | T | A | -1.4642 | |
| 101 | T | A | -1.3228 | |
| 102 | P | A | -1.4186 | |
| 103 | K | A | -1.9949 | |
| 104 | P | A | -1.2313 | |
| 105 | T | A | -1.0017 | |
| 106 | T | A | -1.0174 | |
| 107 | P | A | -1.1812 | |
| 108 | K | A | -2.0288 | |
| 109 | Q | A | -1.6697 | |
| 110 | I | A | -0.2599 | |
| 111 | N | A | -1.8037 | |
| 112 | D | A | -2.3125 | |
| 113 | G | A | -1.7088 | |
| 114 | T | A | -1.7162 | |
| 115 | S | A | -2.2547 | |
| 116 | D | A | -3.0273 | |
| 117 | K | A | -3.0669 | |
| 118 | P | A | -1.1244 | |
| 119 | K | A | -1.9980 | |
| 120 | S | A | 0.2593 | |
| 121 | I | A | 2.3858 | |
| 122 | A | A | 1.9534 | |
| 123 | D | A | 1.5386 | |
| 124 | I | A | 2.2718 | |
| 125 | F | A | 2.9768 | |
| 126 | L | A | 2.8069 | |
| 127 | I | A | 2.3071 | |
| 128 | N | A | -0.1356 | |
| 129 | K | A | -1.0604 | |
| 130 | P | A | -1.2295 | |
| 131 | K | A | -1.3546 | |
| 132 | V | A | 1.3798 | |
| 133 | P | A | 1.6632 | |
| 134 | L | A | 2.5109 | |
| 135 | W | A | 2.5717 | |
| 136 | I | A | 2.6327 | |
| 137 | V | A | 2.3913 | |
| 138 | N | A | 1.3032 | |
| 139 | P | A | 1.5416 | |
| 140 | L | A | 2.1275 | |
| 141 | Y | A | 1.9547 | |
| 142 | Y | A | 1.2020 | |
| 143 | M | A | 1.4409 | |
| 144 | V | A | 1.5832 | |
| 145 | E | A | -0.4952 | |
| 146 | K | A | -0.4034 | |
| 147 | F | A | 1.0682 | |
| 148 | V | A | 1.0926 | |
| 149 | Q | A | 0.1908 | |
| 150 | I | A | 1.5607 | |
| 151 | M | A | 1.6660 | |
| 152 | G | A | 1.1731 | |
| 153 | Y | A | 1.8379 | |
| 154 | L | A | 1.5647 | |
| 155 | L | A | 0.7878 | |
| 156 | E | A | -1.4447 | |
| 157 | D | A | -2.4581 | |
| 158 | D | A | -3.1695 | |
| 159 | D | A | -2.8096 | |
| 160 | T | A | -1.1966 | |
| 161 | L | A | 0.1812 | |
| 162 | E | A | -0.7078 | |
| 163 | L | A | 0.8350 | |
| 164 | N | A | -0.3765 | |
| 165 | L | A | 0.7230 | |
| 166 | P | A | 0.0683 | |
| 167 | K | A | -0.4443 | |
| 168 | Y | A | 1.4107 | |
| 169 | Y | A | 1.4704 | |
| 170 | Y | A | 0.8227 | |
| 171 | D | A | -0.9478 | |
| 172 | K | A | -1.5308 | |
| 173 | S | A | -0.5090 | |
| 174 | I | A | 0.6809 | |
| 175 | G | A | -0.1451 | |
| 176 | G | A | -0.5909 | |
| 177 | G | A | -0.9233 | |
| 178 | G | A | -1.0060 | |
| 179 | S | A | -0.8659 | |
| 180 | G | A | -1.1055 | |
| 181 | G | A | -1.0730 | |
| 182 | G | A | -1.0725 | |
| 183 | G | A | -1.3844 | |
| 184 | S | A | -1.7245 | |
| 185 | E | A | -2.3476 | |
| 186 | P | A | -1.7269 | |
| 187 | R | A | -1.9650 | |
| 188 | I | A | -0.4633 | |
| 189 | Q | A | -1.9054 | |
| 190 | K | A | -2.3700 | |
| 191 | E | A | -1.5745 | |
| 192 | Y | A | 0.6725 | |
| 193 | Y | A | 1.7736 | |
| 194 | Y | A | 1.7696 | |
| 195 | N | A | 0.1728 | |
| 196 | L | A | 0.3127 | |
| 197 | H | A | -1.7585 | |
| 198 | E | A | -3.0115 | |
| 199 | N | A | -2.9057 | |
| 200 | N | A | -2.8372 | |
| 201 | S | A | -2.0177 | |
| 202 | Q | A | -2.0090 | |
| 203 | A | A | -1.7065 | |
| 204 | N | A | -2.5714 | |
| 205 | H | A | -2.7576 | |
| 206 | N | A | -2.5253 | |
| 207 | K | A | -2.1811 | |
| 208 | F | A | 0.0162 | |
| 209 | H | A | -1.2622 | |
| 210 | E | A | -1.7692 | |
| 211 | M | A | -0.2440 | |
| 212 | P | A | -1.0194 | |
| 213 | E | A | -1.8767 | |
| 214 | Y | A | -0.9966 | |
| 215 | D | A | -2.6336 | |
| 216 | D | A | -2.7195 | |
| 217 | Q | A | -1.8724 | |
| 218 | L | A | 0.0129 | |
| 219 | P | A | -0.1999 | |
| 220 | D | A | -0.9947 | |
| 221 | F | A | 0.3435 | |
| 222 | P | A | -0.8705 | |
| 223 | H | A | -1.9331 | |
| 224 | K | A | -2.7757 | |
| 225 | Q | A | -2.7565 | |
| 226 | L | A | -2.1175 | |
| 227 | E | A | -3.9330 | |
| 228 | E | A | -4.4208 | |
| 229 | E | A | -4.1824 | |
| 230 | Q | A | -3.5781 | |
| 231 | N | A | -2.9407 | |
| 232 | P | A | -1.2473 | |
| 233 | F | A | 0.2772 | |
| 234 | H | A | -1.9264 | |
| 235 | K | A | -2.2212 | |
| 236 | L | A | 0.2294 | |
| 237 | S | A | -0.5330 | |
| 238 | E | A | -1.9264 | |
| 239 | V | A | 0.2953 | |
| 240 | L | A | 0.9057 | |
| 241 | N | A | -1.1525 | |
| 242 | S | A | -0.3622 | |
| 243 | G | A | 0.2078 | |
| 244 | S | A | 0.9646 | |
| 245 | V | A | 2.7451 | |
| 246 | V | A | 3.7450 | |
| 247 | P | A | 2.9459 | |
| 248 | L | A | 3.4364 | |
| 249 | W | A | 3.1606 | |
| 250 | L | A | 3.5573 | |
| 251 | V | A | 3.5850 | |
| 252 | N | A | 2.2261 | |
| 253 | P | A | 2.7170 | |
| 254 | I | A | 3.4244 | |
| 255 | Y | A | 3.2816 | |
| 256 | Y | A | 3.1846 | |
| 257 | V | A | 3.2408 | |
| 258 | L | A | 3.0161 | |
| 259 | E | A | 1.4600 | |
| 260 | L | A | 1.9800 | |
| 261 | F | A | 2.1966 | |
| 262 | P | A | 0.9081 | |
| 263 | R | A | 0.3685 | |
| 264 | A | A | 1.2434 | |
| 265 | I | A | 1.6834 | |
| 266 | S | A | 1.0526 | |
| 267 | Y | A | 1.6949 | |
| 268 | Y | A | 2.0630 | |
| 269 | F | A | 1.6255 | |
| 270 | N | A | -0.0867 | |
| 271 | G | A | -0.0369 | |
| 272 | G | A | -0.4410 | |
| 273 | G | A | -1.0133 | |
| 274 | G | A | -1.1344 | |
| 275 | S | A | -1.0471 | |
| 276 | G | A | -1.0583 | |
| 277 | G | A | -1.1934 | |
| 278 | G | A | -1.1358 | |
| 279 | G | A | -1.1147 | |
| 280 | S | A | -1.1219 | |
| 281 | F | A | -1.0545 | |
| 282 | D | A | -2.1770 | |
| 283 | A | A | -1.8335 | |
| 284 | S | A | -2.0932 | |
| 285 | N | A | -2.3618 | |
| 286 | F | A | 0.0000 | |
| 287 | K | A | -2.1084 | |
| 288 | D | A | -1.0742 | |
| 289 | F | A | -0.5021 | |
| 290 | S | A | -0.5542 | |
| 291 | S | A | -0.9169 | |
| 292 | I | A | 0.0000 | |
| 293 | A | A | -0.3001 | |
| 294 | S | A | -0.4881 | |
| 295 | A | A | -0.6586 | |
| 296 | S | A | -0.3931 | |
| 297 | S | A | 0.0000 | |
| 298 | S | A | -0.0059 | |
| 299 | W | A | 0.0000 | |
| 300 | Q | A | -1.0851 | |
| 301 | N | A | 0.0000 | |
| 302 | Q | A | -1.8890 | |
| 303 | S | A | -1.4121 | |
| 304 | G | A | -1.2547 | |
| 305 | S | A | 0.0000 | |
| 306 | T | A | -0.7283 | |
| 307 | M | A | 0.0000 | |
| 308 | I | A | 0.2499 | |
| 309 | I | A | 0.0000 | |
| 310 | Q | A | -1.0165 | |
| 311 | V | A | 0.0000 | |
| 312 | D | A | -0.5345 | |
| 313 | S | A | 0.3830 | |
| 314 | F | A | 1.1582 | |
| 315 | G | A | 0.0000 | |
| 316 | N | A | -1.0225 | |
| 317 | V | A | 0.0000 | |
| 318 | S | A | -0.9612 | |
| 319 | G | A | -0.5950 | |
| 320 | Q | A | -0.7575 | |
| 321 | Y | A | 0.0000 | |
| 322 | V | A | -1.0162 | |
| 323 | N | A | 0.0000 | |
| 324 | R | A | -2.5719 | |
| 325 | A | A | -1.9511 | |
| 326 | Q | A | -2.0032 | |
| 327 | G | A | -1.4578 | |
| 328 | T | A | -1.2710 | |
| 329 | G | A | -1.7772 | |
| 330 | C | A | 0.0000 | |
| 331 | Q | A | -2.7220 | |
| 332 | N | A | -2.1958 | |
| 333 | S | A | -1.6388 | |
| 334 | P | A | -1.0146 | |
| 335 | Y | A | 0.0000 | |
| 336 | P | A | -0.8079 | |
| 337 | L | A | 0.0000 | |
| 338 | T | A | -0.9086 | |
| 339 | G | A | -1.1991 | |
| 340 | R | A | -2.0088 | |
| 341 | V | A | 0.0000 | |
| 342 | N | A | -1.1279 | |
| 343 | G | A | -0.5992 | |
| 344 | T | A | -0.0355 | |
| 345 | F | A | 0.6496 | |
| 346 | I | A | 0.0000 | |
| 347 | A | A | -0.5310 | |
| 348 | F | A | 0.0000 | |
| 349 | S | A | -0.5728 | |
| 350 | V | A | 0.0000 | |
| 351 | G | A | -1.0995 | |
| 352 | W | A | 0.0000 | |
| 353 | N | A | -2.7158 | |
| 354 | N | A | -1.9068 | |
| 355 | S | A | -1.3490 | |
| 356 | T | A | -1.8197 | |
| 357 | E | A | -3.1178 | |
| 358 | N | A | -2.8793 | |
| 359 | C | A | -1.9053 | |
| 360 | N | A | -2.2462 | |
| 361 | S | A | -0.9729 | |
| 362 | A | A | -0.4202 | |
| 363 | T | A | 0.0000 | |
| 364 | G | A | -0.4982 | |
| 365 | W | A | 0.0000 | |
| 366 | T | A | -0.1325 | |
| 367 | G | A | 0.6053 | |
| 368 | Y | A | 1.2550 | |
| 369 | A | A | 0.0000 | |
| 370 | Q | A | -0.4958 | |
| 371 | V | A | -1.1320 | |
| 372 | N | A | -1.7355 | |
| 373 | G | A | -1.6317 | |
| 374 | N | A | -2.1814 | |
| 375 | N | A | -1.6644 | |
| 376 | T | A | 0.0000 | |
| 377 | E | A | 0.0000 | |
| 378 | I | A | 0.0000 | |
| 379 | V | A | 0.2349 | |
| 380 | T | A | 0.0000 | |
| 381 | S | A | -0.9309 | |
| 382 | W | A | -1.0084 | |
| 383 | N | A | -1.0142 | |
| 384 | L | A | -0.0849 | |
| 385 | A | A | -0.0690 | |
| 386 | Y | A | -0.5350 | |
| 387 | E | A | -1.8497 | |
| 388 | G | A | -1.0308 | |
| 389 | G | A | -1.0657 | |
| 390 | S | A | -0.8960 | |
| 391 | G | A | -1.0319 | |
| 392 | P | A | -0.6539 | |
| 393 | A | A | -0.1280 | |
| 394 | I | A | 0.7821 | |
| 395 | E | A | -1.0395 | |
| 396 | Q | A | -1.8964 | |
| 397 | G | A | -1.7857 | |
| 398 | Q | A | -1.8200 | |
| 399 | D | A | -1.2672 | |
| 400 | T | A | -0.8520 | |
| 401 | F | A | 0.0000 | |
| 402 | Q | A | -1.2129 | |
| 403 | Y | A | 0.0000 | |
| 404 | V | A | 0.4274 | |
| 405 | P | A | -0.4079 | |
| 406 | T | A | -0.7098 | |
| 407 | T | A | -1.5318 | |
| 408 | E | A | -3.1238 | |
| 409 | N | A | -2.8833 | |
| 410 | K | A | -2.3670 | |
| 411 | S | A | -0.6763 | |
| 412 | L | A | 0.7997 | |
| 413 | L | A | 0.6580 | |
| 414 | K | A | -1.5619 | |
| 415 | D | A | -2.4386 | |
| 416 | T | A | -2.1266 | |
| 417 | H | A | -2.7167 | |
| 418 | H | A | -2.6546 | |
| 419 | H | A | -2.6335 | |
| 420 | H | A | -2.6593 | |
| 421 | H | A | -2.3622 | |
| 422 | H | A | -1.8643 |
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 | -0.2314 | 5.7526 | View | CSV | PDB |
| 4.5 | -0.3212 | 5.7526 | View | CSV | PDB |
| 5.0 | -0.4297 | 5.7526 | View | CSV | PDB |
| 5.5 | -0.5312 | 5.7526 | View | CSV | PDB |
| 6.0 | -0.6003 | 5.7526 | View | CSV | PDB |
| 6.5 | -0.6243 | 5.8335 | View | CSV | PDB |
| 7.0 | -0.6099 | 5.9245 | View | CSV | PDB |
| 7.5 | -0.573 | 6.0198 | View | CSV | PDB |
| 8.0 | -0.5246 | 6.1182 | View | CSV | PDB |
| 8.5 | -0.4665 | 6.2208 | View | CSV | PDB |
| 9.0 | -0.3968 | 6.3258 | 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