| Chain sequence(s) |
A: MHHHHHHFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTGGGGSGGGGSDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSIGGGGSGGGGSEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFN
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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:06:32)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b84ab40aa828280/tmp/folded.pdb (00:06:32)
[INFO] Main: Simulation completed successfully. (00:09:58)
|
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 | 0.1716 | |
| 2 | H | A | -1.3498 | |
| 3 | H | A | -2.1053 | |
| 4 | H | A | -2.4901 | |
| 5 | H | A | -2.6113 | |
| 6 | H | A | -2.5612 | |
| 7 | H | A | -2.2549 | |
| 8 | F | A | -1.7551 | |
| 9 | D | A | -2.6072 | |
| 10 | A | A | -2.0371 | |
| 11 | S | A | -2.1547 | |
| 12 | N | A | -2.4314 | |
| 13 | F | A | 0.0000 | |
| 14 | K | A | -2.2401 | |
| 15 | D | A | -1.2088 | |
| 16 | F | A | 0.0000 | |
| 17 | S | A | -0.7525 | |
| 18 | S | A | -1.3239 | |
| 19 | I | A | 0.0000 | |
| 20 | A | A | -0.4802 | |
| 21 | S | A | -0.7447 | |
| 22 | A | A | -0.9343 | |
| 23 | S | A | -0.5086 | |
| 24 | S | A | 0.0000 | |
| 25 | S | A | 0.0374 | |
| 26 | W | A | 0.0000 | |
| 27 | Q | A | -0.8695 | |
| 28 | N | A | 0.0000 | |
| 29 | Q | A | -1.5836 | |
| 30 | S | A | -1.2862 | |
| 31 | G | A | -1.1703 | |
| 32 | S | A | 0.0000 | |
| 33 | T | A | -0.5969 | |
| 34 | M | A | 0.0000 | |
| 35 | I | A | 0.3233 | |
| 36 | I | A | 0.0000 | |
| 37 | Q | A | -1.3370 | |
| 38 | V | A | 0.0000 | |
| 39 | D | A | -0.6615 | |
| 40 | S | A | 0.2206 | |
| 41 | F | A | 1.1801 | |
| 42 | G | A | 0.0000 | |
| 43 | N | A | -1.0845 | |
| 44 | V | A | 0.0000 | |
| 45 | S | A | -1.0202 | |
| 46 | G | A | -0.5857 | |
| 47 | Q | A | -0.5763 | |
| 48 | Y | A | 0.0000 | |
| 49 | V | A | -0.8182 | |
| 50 | N | A | 0.0000 | |
| 51 | R | A | -2.3449 | |
| 52 | A | A | -1.8554 | |
| 53 | Q | A | -1.9267 | |
| 54 | G | A | -1.4001 | |
| 55 | T | A | -1.1573 | |
| 56 | G | A | -1.5436 | |
| 57 | C | A | 0.0000 | |
| 58 | Q | A | -2.3153 | |
| 59 | N | A | -2.0294 | |
| 60 | S | A | -1.4392 | |
| 61 | P | A | -0.8837 | |
| 62 | Y | A | 0.0000 | |
| 63 | P | A | -0.7035 | |
| 64 | L | A | 0.0000 | |
| 65 | T | A | -0.8771 | |
| 66 | G | A | -1.0459 | |
| 67 | R | A | -1.5188 | |
| 68 | V | A | -0.6376 | |
| 69 | N | A | -0.8655 | |
| 70 | G | A | -0.7824 | |
| 71 | T | A | 0.0939 | |
| 72 | F | A | 1.4044 | |
| 73 | I | A | 0.0000 | |
| 74 | A | A | -0.2517 | |
| 75 | F | A | 0.0000 | |
| 76 | S | A | -0.5426 | |
| 77 | V | A | 0.0000 | |
| 78 | G | A | -1.0858 | |
| 79 | W | A | 0.0000 | |
| 80 | N | A | -2.6570 | |
| 81 | N | A | -1.8215 | |
| 82 | S | A | -1.2648 | |
| 83 | T | A | -1.6022 | |
| 84 | E | A | -2.6782 | |
| 85 | N | A | -2.7923 | |
| 86 | C | A | -1.8183 | |
| 87 | N | A | -2.2273 | |
| 88 | S | A | -0.9951 | |
| 89 | A | A | -0.4390 | |
| 90 | T | A | 0.0000 | |
| 91 | G | A | -0.5625 | |
| 92 | W | A | 0.0000 | |
| 93 | T | A | -0.0092 | |
| 94 | G | A | 0.7621 | |
| 95 | Y | A | 1.1930 | |
| 96 | A | A | 0.0000 | |
| 97 | Q | A | -0.5848 | |
| 98 | V | A | -1.2115 | |
| 99 | N | A | -1.7811 | |
| 100 | G | A | -1.6827 | |
| 101 | N | A | -2.2504 | |
| 102 | N | A | -1.7755 | |
| 103 | T | A | 0.0000 | |
| 104 | E | A | 0.0000 | |
| 105 | I | A | 0.0000 | |
| 106 | V | A | 0.2276 | |
| 107 | T | A | 0.0000 | |
| 108 | S | A | -0.9435 | |
| 109 | W | A | -1.2161 | |
| 110 | N | A | -1.1001 | |
| 111 | L | A | -0.2878 | |
| 112 | A | A | -0.0984 | |
| 113 | Y | A | -0.5543 | |
| 114 | E | A | -1.8486 | |
| 115 | G | A | -1.0580 | |
| 116 | G | A | -1.0777 | |
| 117 | S | A | -0.9109 | |
| 118 | G | A | -1.0633 | |
| 119 | P | A | -0.7105 | |
| 120 | A | A | 0.0845 | |
| 121 | I | A | 0.8297 | |
| 122 | E | A | -0.8700 | |
| 123 | Q | A | -1.8408 | |
| 124 | G | A | -1.6993 | |
| 125 | Q | A | -1.7251 | |
| 126 | D | A | 0.0000 | |
| 127 | T | A | -0.6902 | |
| 128 | F | A | 0.0000 | |
| 129 | Q | A | -0.8600 | |
| 130 | Y | A | 0.0000 | |
| 131 | V | A | 0.3924 | |
| 132 | P | A | -0.5313 | |
| 133 | T | A | -0.8216 | |
| 134 | T | A | -1.5459 | |
| 135 | E | A | -3.0470 | |
| 136 | N | A | -2.5561 | |
| 137 | K | A | -2.4027 | |
| 138 | S | A | -1.0233 | |
| 139 | L | A | 0.8422 | |
| 140 | L | A | 0.5614 | |
| 141 | K | A | -1.5401 | |
| 142 | D | A | -2.3088 | |
| 143 | T | A | -1.5820 | |
| 144 | G | A | -1.7062 | |
| 145 | G | A | -1.3457 | |
| 146 | G | A | -1.1477 | |
| 147 | G | A | -1.1650 | |
| 148 | S | A | -0.9387 | |
| 149 | G | A | -1.0499 | |
| 150 | G | A | -1.1653 | |
| 151 | G | A | -1.2987 | |
| 152 | G | A | -1.5172 | |
| 153 | S | A | -2.1964 | |
| 154 | D | A | -3.1737 | |
| 155 | D | A | -3.2573 | |
| 156 | R | A | -2.8142 | |
| 157 | F | A | -0.3874 | |
| 158 | N | A | -1.5736 | |
| 159 | D | A | -1.7259 | |
| 160 | V | A | 0.5056 | |
| 161 | N | A | -0.9410 | |
| 162 | T | A | -0.1373 | |
| 163 | I | A | 0.5652 | |
| 164 | N | A | -1.9652 | |
| 165 | K | A | -2.9962 | |
| 166 | K | A | -3.0171 | |
| 167 | Q | A | -2.5621 | |
| 168 | F | A | -1.0156 | |
| 169 | T | A | -1.5902 | |
| 170 | E | A | -2.3336 | |
| 171 | E | A | -2.3220 | |
| 172 | E | A | -1.0189 | |
| 173 | F | A | 0.6410 | |
| 174 | S | A | -0.5923 | |
| 175 | R | A | -1.2250 | |
| 176 | L | A | 1.1931 | |
| 177 | I | A | 1.5933 | |
| 178 | N | A | -0.4018 | |
| 179 | S | A | -0.1134 | |
| 180 | M | A | 0.5359 | |
| 181 | L | A | 0.4384 | |
| 182 | K | A | -1.7422 | |
| 183 | E | A | -2.3286 | |
| 184 | Y | A | -0.5503 | |
| 185 | I | A | -0.6701 | |
| 186 | E | A | -3.6913 | |
| 187 | D | A | -4.5252 | |
| 188 | N | A | -4.3525 | |
| 189 | K | A | -5.0277 | |
| 190 | K | A | -5.3024 | |
| 191 | D | A | -5.3410 | |
| 192 | K | A | -4.6359 | |
| 193 | H | A | -3.2199 | |
| 194 | P | A | -2.0047 | |
| 195 | T | A | -1.6711 | |
| 196 | Q | A | -2.2760 | |
| 197 | K | A | -2.4223 | |
| 198 | T | A | -1.4988 | |
| 199 | T | A | -1.2202 | |
| 200 | P | A | -1.4015 | |
| 201 | K | A | -1.9892 | |
| 202 | P | A | -1.2295 | |
| 203 | T | A | -0.9163 | |
| 204 | T | A | -0.8148 | |
| 205 | P | A | -1.2469 | |
| 206 | K | A | -2.0578 | |
| 207 | Q | A | -1.6197 | |
| 208 | I | A | -0.0889 | |
| 209 | N | A | -1.7402 | |
| 210 | D | A | -2.2910 | |
| 211 | G | A | -1.8871 | |
| 212 | T | A | -1.1680 | |
| 213 | S | A | -1.6542 | |
| 214 | D | A | -2.8044 | |
| 215 | K | A | -2.7096 | |
| 216 | T | A | -1.8573 | |
| 217 | S | A | -1.6361 | |
| 218 | D | A | -2.1908 | |
| 219 | T | A | -1.2655 | |
| 220 | H | A | -1.1892 | |
| 221 | T | A | -0.4671 | |
| 222 | I | A | 0.3963 | |
| 223 | K | A | -1.7736 | |
| 224 | R | A | -2.2404 | |
| 225 | T | A | -1.4629 | |
| 226 | T | A | -1.3183 | |
| 227 | P | A | -1.3964 | |
| 228 | K | A | -1.9932 | |
| 229 | P | A | -1.2237 | |
| 230 | T | A | -0.9520 | |
| 231 | T | A | -1.0243 | |
| 232 | P | A | -1.2262 | |
| 233 | K | A | -2.0580 | |
| 234 | Q | A | -1.6351 | |
| 235 | I | A | -0.1107 | |
| 236 | N | A | -1.7780 | |
| 237 | D | A | -2.2925 | |
| 238 | G | A | -1.6890 | |
| 239 | T | A | -1.3000 | |
| 240 | S | A | -1.6575 | |
| 241 | D | A | -2.7527 | |
| 242 | K | A | -2.7081 | |
| 243 | T | A | -1.8522 | |
| 244 | S | A | -1.6334 | |
| 245 | D | A | -2.1864 | |
| 246 | T | A | -1.2784 | |
| 247 | H | A | -1.2094 | |
| 248 | T | A | 0.0028 | |
| 249 | I | A | 0.4639 | |
| 250 | K | A | -1.7599 | |
| 251 | R | A | -2.2837 | |
| 252 | T | A | -1.4465 | |
| 253 | T | A | -1.0661 | |
| 254 | P | A | -1.4068 | |
| 255 | K | A | -1.9880 | |
| 256 | P | A | -1.2275 | |
| 257 | T | A | -0.9545 | |
| 258 | T | A | -0.8343 | |
| 259 | P | A | -1.2250 | |
| 260 | K | A | -2.0627 | |
| 261 | Q | A | -1.6765 | |
| 262 | I | A | -0.1718 | |
| 263 | N | A | -1.7790 | |
| 264 | D | A | -2.5180 | |
| 265 | G | A | -1.7525 | |
| 266 | T | A | -1.7940 | |
| 267 | S | A | -2.0095 | |
| 268 | D | A | -3.3255 | |
| 269 | K | A | -3.3035 | |
| 270 | P | A | -1.9285 | |
| 271 | K | A | -2.1653 | |
| 272 | S | A | 0.0384 | |
| 273 | I | A | 2.3953 | |
| 274 | A | A | 2.1068 | |
| 275 | D | A | 1.4606 | |
| 276 | I | A | 3.1208 | |
| 277 | F | A | 3.5366 | |
| 278 | L | A | 3.0604 | |
| 279 | I | A | 2.5231 | |
| 280 | N | A | -0.2881 | |
| 281 | K | A | -1.4463 | |
| 282 | P | A | -1.0888 | |
| 283 | K | A | -1.6973 | |
| 284 | V | A | 1.3040 | |
| 285 | P | A | 1.7795 | |
| 286 | L | A | 3.0070 | |
| 287 | W | A | 3.8937 | |
| 288 | I | A | 4.0484 | |
| 289 | V | A | 3.7106 | |
| 290 | N | A | 2.4306 | |
| 291 | P | A | 2.7749 | |
| 292 | L | A | 3.0119 | |
| 293 | Y | A | 3.1175 | |
| 294 | Y | A | 3.1817 | |
| 295 | M | A | 2.7797 | |
| 296 | V | A | 3.1649 | |
| 297 | E | A | 0.8961 | |
| 298 | K | A | 0.9607 | |
| 299 | F | A | 3.1155 | |
| 300 | V | A | 2.7904 | |
| 301 | Q | A | 1.3534 | |
| 302 | I | A | 2.5846 | |
| 303 | M | A | 2.4587 | |
| 304 | G | A | 1.6142 | |
| 305 | Y | A | 2.2718 | |
| 306 | L | A | 2.4192 | |
| 307 | L | A | 1.1235 | |
| 308 | E | A | -1.5894 | |
| 309 | D | A | -2.9741 | |
| 310 | D | A | -3.6099 | |
| 311 | D | A | -3.3404 | |
| 312 | T | A | -1.5832 | |
| 313 | L | A | 0.0377 | |
| 314 | E | A | -0.7693 | |
| 315 | L | A | 0.6795 | |
| 316 | N | A | -0.6714 | |
| 317 | L | A | 0.0427 | |
| 318 | P | A | -0.3080 | |
| 319 | K | A | -0.5632 | |
| 320 | Y | A | 1.3242 | |
| 321 | Y | A | 1.3779 | |
| 322 | Y | A | 0.7611 | |
| 323 | D | A | -1.1169 | |
| 324 | K | A | -1.6338 | |
| 325 | S | A | -0.6172 | |
| 326 | I | A | 0.6514 | |
| 327 | G | A | -0.1432 | |
| 328 | G | A | -0.6106 | |
| 329 | G | A | -0.8820 | |
| 330 | G | A | -1.0529 | |
| 331 | S | A | -0.8587 | |
| 332 | G | A | -1.1062 | |
| 333 | G | A | -1.1614 | |
| 334 | G | A | -1.0734 | |
| 335 | G | A | -1.4027 | |
| 336 | S | A | -1.8123 | |
| 337 | E | A | -2.3767 | |
| 338 | P | A | -1.7549 | |
| 339 | R | A | -2.0003 | |
| 340 | I | A | -0.4178 | |
| 341 | Q | A | -1.9332 | |
| 342 | K | A | -2.3852 | |
| 343 | E | A | -1.6033 | |
| 344 | Y | A | 0.6811 | |
| 345 | Y | A | 1.7989 | |
| 346 | Y | A | 1.7769 | |
| 347 | N | A | 0.1704 | |
| 348 | L | A | 0.2961 | |
| 349 | H | A | -1.7229 | |
| 350 | E | A | -3.0067 | |
| 351 | N | A | -2.8899 | |
| 352 | N | A | -2.8277 | |
| 353 | S | A | -2.0659 | |
| 354 | Q | A | -1.8586 | |
| 355 | A | A | -1.7151 | |
| 356 | N | A | -2.5671 | |
| 357 | H | A | -2.6078 | |
| 358 | N | A | -2.5775 | |
| 359 | K | A | -2.0114 | |
| 360 | F | A | 0.0552 | |
| 361 | H | A | -1.2934 | |
| 362 | E | A | -1.6401 | |
| 363 | M | A | -0.2403 | |
| 364 | P | A | -1.1337 | |
| 365 | E | A | -1.9391 | |
| 366 | Y | A | -0.9796 | |
| 367 | D | A | -2.6019 | |
| 368 | D | A | -2.7685 | |
| 369 | Q | A | -1.9837 | |
| 370 | L | A | -0.1400 | |
| 371 | P | A | -0.3987 | |
| 372 | D | A | -0.9189 | |
| 373 | F | A | 0.5833 | |
| 374 | P | A | -0.9187 | |
| 375 | H | A | -1.8168 | |
| 376 | K | A | -2.3866 | |
| 377 | Q | A | -2.3096 | |
| 378 | L | A | -1.3292 | |
| 379 | E | A | -3.1136 | |
| 380 | E | A | -3.6919 | |
| 381 | E | A | -3.6272 | |
| 382 | Q | A | -3.0648 | |
| 383 | N | A | -1.8836 | |
| 384 | P | A | -0.8674 | |
| 385 | F | A | 0.8516 | |
| 386 | H | A | -0.9286 | |
| 387 | K | A | -1.3411 | |
| 388 | L | A | 1.0066 | |
| 389 | S | A | 0.0361 | |
| 390 | E | A | -1.2018 | |
| 391 | V | A | 1.1745 | |
| 392 | L | A | 1.0362 | |
| 393 | N | A | -0.8589 | |
| 394 | S | A | -0.0420 | |
| 395 | G | A | 0.0500 | |
| 396 | S | A | 1.1259 | |
| 397 | V | A | 2.4696 | |
| 398 | V | A | 3.5244 | |
| 399 | P | A | 2.7551 | |
| 400 | L | A | 3.2595 | |
| 401 | W | A | 3.5830 | |
| 402 | L | A | 3.5194 | |
| 403 | V | A | 3.4951 | |
| 404 | N | A | 2.3158 | |
| 405 | P | A | 2.9747 | |
| 406 | I | A | 4.0037 | |
| 407 | Y | A | 3.8001 | |
| 408 | Y | A | 3.9364 | |
| 409 | V | A | 4.2787 | |
| 410 | L | A | 3.8233 | |
| 411 | E | A | 1.9959 | |
| 412 | L | A | 2.6331 | |
| 413 | F | A | 3.0478 | |
| 414 | P | A | 1.3172 | |
| 415 | R | A | 0.5079 | |
| 416 | A | A | 1.4911 | |
| 417 | I | A | 2.1843 | |
| 418 | S | A | 1.4674 | |
| 419 | Y | A | 2.0088 | |
| 420 | Y | A | 2.6088 | |
| 421 | F | A | 2.5770 | |
| 422 | N | A | 0.6055 |
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 | -0.0453 | 7.5411 | View | CSV | PDB |
| 4.5 | -0.1351 | 7.5411 | View | CSV | PDB |
| 5.0 | -0.2413 | 7.5411 | View | CSV | PDB |
| 5.5 | -0.3398 | 7.5411 | View | CSV | PDB |
| 6.0 | -0.4066 | 7.5411 | View | CSV | PDB |
| 6.5 | -0.4291 | 7.5411 | View | CSV | PDB |
| 7.0 | -0.4141 | 7.5411 | View | CSV | PDB |
| 7.5 | -0.3781 | 7.5411 | View | CSV | PDB |
| 8.0 | -0.3311 | 7.541 | View | CSV | PDB |
| 8.5 | -0.2743 | 7.5406 | View | CSV | PDB |
| 9.0 | -0.2063 | 7.5397 | 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