| Chain sequence(s) |
A: MHHHHHHFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTGGSSGGEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFNGGSSGGDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSI
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 (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:33)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/8d722cc8a1b724c/tmp/folded.pdb (00:07:33)
[INFO] Main: Simulation completed successfully. (00:14:17)
|
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 | 0.1774 | |
| 2 | H | A | -1.3699 | |
| 3 | H | A | -2.0507 | |
| 4 | H | A | -2.4280 | |
| 5 | H | A | -2.5183 | |
| 6 | H | A | -2.2963 | |
| 7 | H | A | -2.2106 | |
| 8 | F | A | 0.0000 | |
| 9 | D | A | -2.5910 | |
| 10 | A | A | -2.0049 | |
| 11 | S | A | -2.1222 | |
| 12 | N | A | -2.3839 | |
| 13 | F | A | 0.0000 | |
| 14 | K | A | -2.0866 | |
| 15 | D | A | -1.0765 | |
| 16 | F | A | -0.3231 | |
| 17 | S | A | -0.5215 | |
| 18 | S | A | -1.1419 | |
| 19 | I | A | 0.0000 | |
| 20 | A | A | -0.5390 | |
| 21 | S | A | -0.8828 | |
| 22 | A | A | -1.0368 | |
| 23 | S | A | -0.7030 | |
| 24 | S | A | 0.0000 | |
| 25 | S | A | -0.0521 | |
| 26 | W | A | 0.0000 | |
| 27 | Q | A | -0.8740 | |
| 28 | N | A | 0.0000 | |
| 29 | Q | A | -1.7828 | |
| 30 | S | A | -1.3162 | |
| 31 | G | A | -1.1327 | |
| 32 | S | A | 0.0000 | |
| 33 | T | A | -0.6688 | |
| 34 | M | A | 0.0000 | |
| 35 | I | A | 0.0044 | |
| 36 | I | A | 0.0000 | |
| 37 | Q | A | -1.5893 | |
| 38 | V | A | 0.0000 | |
| 39 | D | A | -0.7986 | |
| 40 | S | A | 0.3214 | |
| 41 | F | A | 1.1262 | |
| 42 | G | A | 0.0000 | |
| 43 | N | A | -1.1486 | |
| 44 | V | A | 0.0000 | |
| 45 | S | A | -1.2066 | |
| 46 | G | A | -0.7639 | |
| 47 | Q | A | -0.7782 | |
| 48 | Y | A | 0.0000 | |
| 49 | V | A | 0.0000 | |
| 50 | N | A | 0.0000 | |
| 51 | R | A | -2.3578 | |
| 52 | A | A | -1.8165 | |
| 53 | Q | A | -1.9146 | |
| 54 | G | A | -1.3766 | |
| 55 | T | A | -1.1211 | |
| 56 | G | A | -1.4133 | |
| 57 | C | A | 0.0000 | |
| 58 | Q | A | -2.6004 | |
| 59 | N | A | -2.2096 | |
| 60 | S | A | 0.0000 | |
| 61 | P | A | -1.1694 | |
| 62 | Y | A | 0.0000 | |
| 63 | P | A | -0.9045 | |
| 64 | L | A | 0.0000 | |
| 65 | T | A | -0.9927 | |
| 66 | G | A | -1.3551 | |
| 67 | R | A | -1.9529 | |
| 68 | V | A | 0.0000 | |
| 69 | N | A | -0.9769 | |
| 70 | G | A | -0.4718 | |
| 71 | T | A | 0.1327 | |
| 72 | F | A | 1.1058 | |
| 73 | I | A | 0.0000 | |
| 74 | A | A | -0.4417 | |
| 75 | F | A | 0.0000 | |
| 76 | S | A | -0.6647 | |
| 77 | V | A | 0.0000 | |
| 78 | G | A | -1.1636 | |
| 79 | W | A | 0.0000 | |
| 80 | N | A | -2.5368 | |
| 81 | N | A | -1.6764 | |
| 82 | S | A | -1.1050 | |
| 83 | T | A | -1.3799 | |
| 84 | E | A | -2.1906 | |
| 85 | N | A | -2.4733 | |
| 86 | C | A | -1.6998 | |
| 87 | N | A | -2.1645 | |
| 88 | S | A | -1.0137 | |
| 89 | A | A | -0.4956 | |
| 90 | T | A | 0.0000 | |
| 91 | G | A | -0.5674 | |
| 92 | W | A | 0.0000 | |
| 93 | T | A | -0.0509 | |
| 94 | G | A | 0.0000 | |
| 95 | Y | A | 1.1875 | |
| 96 | A | A | 0.0000 | |
| 97 | Q | A | -0.4426 | |
| 98 | V | A | -1.0542 | |
| 99 | N | A | -1.6619 | |
| 100 | G | A | -1.5978 | |
| 101 | N | A | -2.1949 | |
| 102 | N | A | -1.6864 | |
| 103 | T | A | 0.0000 | |
| 104 | E | A | -0.6361 | |
| 105 | I | A | 0.0000 | |
| 106 | V | A | 0.2731 | |
| 107 | T | A | 0.0000 | |
| 108 | S | A | -0.9440 | |
| 109 | W | A | -0.9962 | |
| 110 | N | A | -0.9721 | |
| 111 | L | A | 0.0000 | |
| 112 | A | A | -0.1124 | |
| 113 | Y | A | -0.4999 | |
| 114 | E | A | -1.8406 | |
| 115 | G | A | -1.1627 | |
| 116 | G | A | -1.0786 | |
| 117 | S | A | -0.9214 | |
| 118 | G | A | -1.0646 | |
| 119 | P | A | -0.7065 | |
| 120 | A | A | -0.0272 | |
| 121 | I | A | 0.9075 | |
| 122 | E | A | -0.7439 | |
| 123 | Q | A | -1.7556 | |
| 124 | G | A | -1.7251 | |
| 125 | Q | A | -1.7851 | |
| 126 | D | A | -1.1774 | |
| 127 | T | A | -0.7758 | |
| 128 | F | A | 0.0000 | |
| 129 | Q | A | -0.9787 | |
| 130 | Y | A | -0.1050 | |
| 131 | V | A | 0.4809 | |
| 132 | P | A | -0.4825 | |
| 133 | T | A | -0.6631 | |
| 134 | T | A | -1.4725 | |
| 135 | E | A | -2.9682 | |
| 136 | N | A | -2.7140 | |
| 137 | K | A | -2.7146 | |
| 138 | S | A | -1.0211 | |
| 139 | L | A | 0.9294 | |
| 140 | L | A | 0.5717 | |
| 141 | K | A | -1.8905 | |
| 142 | D | A | -2.4618 | |
| 143 | T | A | -1.5356 | |
| 144 | G | A | -1.6008 | |
| 145 | G | A | -1.1106 | |
| 146 | S | A | -1.0037 | |
| 147 | S | A | -1.0969 | |
| 148 | G | A | -1.4035 | |
| 149 | G | A | -1.9058 | |
| 150 | E | A | -2.5287 | |
| 151 | P | A | -1.8097 | |
| 152 | R | A | -1.9416 | |
| 153 | I | A | -0.4122 | |
| 154 | Q | A | -1.8000 | |
| 155 | K | A | -2.4097 | |
| 156 | E | A | -1.7514 | |
| 157 | Y | A | 0.7065 | |
| 158 | Y | A | 1.7685 | |
| 159 | Y | A | 1.8750 | |
| 160 | N | A | 0.1465 | |
| 161 | L | A | 0.4392 | |
| 162 | H | A | -1.7124 | |
| 163 | E | A | -2.9992 | |
| 164 | N | A | -3.1814 | |
| 165 | N | A | -2.8104 | |
| 166 | S | A | -1.8427 | |
| 167 | Q | A | -2.1865 | |
| 168 | A | A | -1.5415 | |
| 169 | N | A | -2.5973 | |
| 170 | H | A | -2.5930 | |
| 171 | N | A | -2.5477 | |
| 172 | K | A | -2.2022 | |
| 173 | F | A | -0.0772 | |
| 174 | H | A | -1.2858 | |
| 175 | E | A | -1.8070 | |
| 176 | M | A | -0.2348 | |
| 177 | P | A | -1.1215 | |
| 178 | E | A | -1.9536 | |
| 179 | Y | A | -1.0131 | |
| 180 | D | A | -2.6221 | |
| 181 | D | A | -2.7416 | |
| 182 | Q | A | -1.9767 | |
| 183 | L | A | -0.1092 | |
| 184 | P | A | -0.3791 | |
| 185 | D | A | -0.9230 | |
| 186 | F | A | 0.5987 | |
| 187 | P | A | -0.9363 | |
| 188 | H | A | -1.8058 | |
| 189 | K | A | -2.3717 | |
| 190 | Q | A | -2.3344 | |
| 191 | L | A | -1.3441 | |
| 192 | E | A | -3.1600 | |
| 193 | E | A | -3.8657 | |
| 194 | E | A | -3.9730 | |
| 195 | Q | A | -3.5629 | |
| 196 | N | A | -2.3643 | |
| 197 | P | A | -1.0397 | |
| 198 | F | A | 0.7431 | |
| 199 | H | A | -1.0409 | |
| 200 | K | A | -1.4644 | |
| 201 | L | A | 0.7325 | |
| 202 | S | A | 0.0663 | |
| 203 | E | A | -1.2121 | |
| 204 | V | A | 1.3061 | |
| 205 | L | A | 1.4231 | |
| 206 | N | A | -0.7698 | |
| 207 | S | A | -0.2945 | |
| 208 | G | A | 0.2351 | |
| 209 | S | A | 1.2852 | |
| 210 | V | A | 2.7998 | |
| 211 | V | A | 3.5601 | |
| 212 | P | A | 2.5434 | |
| 213 | L | A | 3.0942 | |
| 214 | W | A | 2.9680 | |
| 215 | L | A | 3.3043 | |
| 216 | V | A | 3.4258 | |
| 217 | N | A | 2.2926 | |
| 218 | P | A | 2.7117 | |
| 219 | I | A | 3.6428 | |
| 220 | Y | A | 3.4126 | |
| 221 | Y | A | 3.4711 | |
| 222 | V | A | 3.2902 | |
| 223 | L | A | 3.3105 | |
| 224 | E | A | 1.7116 | |
| 225 | L | A | 2.1836 | |
| 226 | F | A | 2.9177 | |
| 227 | P | A | 1.5326 | |
| 228 | R | A | 0.7648 | |
| 229 | A | A | 2.1237 | |
| 230 | I | A | 3.2477 | |
| 231 | S | A | 1.9362 | |
| 232 | Y | A | 2.3654 | |
| 233 | Y | A | 2.7226 | |
| 234 | F | A | 2.5778 | |
| 235 | N | A | 0.2802 | |
| 236 | G | A | -0.0622 | |
| 237 | G | A | -0.4148 | |
| 238 | S | A | -0.9207 | |
| 239 | S | A | -0.9656 | |
| 240 | G | A | -1.4092 | |
| 241 | G | A | -2.3219 | |
| 242 | D | A | -3.2657 | |
| 243 | D | A | -3.5015 | |
| 244 | R | A | -2.8412 | |
| 245 | F | A | -0.4052 | |
| 246 | N | A | -1.8161 | |
| 247 | D | A | -1.6234 | |
| 248 | V | A | 0.5888 | |
| 249 | N | A | -1.0782 | |
| 250 | T | A | -0.0360 | |
| 251 | I | A | 0.5261 | |
| 252 | N | A | -2.0378 | |
| 253 | K | A | -2.9235 | |
| 254 | K | A | -2.8129 | |
| 255 | Q | A | -2.2164 | |
| 256 | F | A | -0.2309 | |
| 257 | T | A | -1.1817 | |
| 258 | E | A | -2.1530 | |
| 259 | E | A | -2.2508 | |
| 260 | E | A | -0.8568 | |
| 261 | F | A | 0.9701 | |
| 262 | S | A | -0.4343 | |
| 263 | R | A | -1.2654 | |
| 264 | L | A | 0.8904 | |
| 265 | I | A | 1.5141 | |
| 266 | N | A | -0.3677 | |
| 267 | S | A | -0.2019 | |
| 268 | M | A | 0.3141 | |
| 269 | L | A | 0.2730 | |
| 270 | K | A | -1.9161 | |
| 271 | E | A | -2.7378 | |
| 272 | Y | A | -0.7770 | |
| 273 | I | A | -1.2578 | |
| 274 | E | A | -4.0621 | |
| 275 | D | A | -4.6680 | |
| 276 | N | A | -4.2856 | |
| 277 | K | A | -5.0559 | |
| 278 | K | A | -5.2376 | |
| 279 | D | A | -5.1416 | |
| 280 | K | A | -4.5120 | |
| 281 | H | A | -3.0508 | |
| 282 | P | A | -1.9138 | |
| 283 | T | A | -1.7070 | |
| 284 | Q | A | -2.2650 | |
| 285 | K | A | -2.4237 | |
| 286 | T | A | -1.5072 | |
| 287 | T | A | -1.2492 | |
| 288 | P | A | -1.3994 | |
| 289 | K | A | -1.9977 | |
| 290 | P | A | -1.2268 | |
| 291 | T | A | -0.9474 | |
| 292 | T | A | -1.0411 | |
| 293 | P | A | -1.2416 | |
| 294 | K | A | -2.0925 | |
| 295 | Q | A | -1.4417 | |
| 296 | I | A | -0.0348 | |
| 297 | N | A | -1.7781 | |
| 298 | D | A | -2.2399 | |
| 299 | G | A | -1.7083 | |
| 300 | T | A | -1.1633 | |
| 301 | S | A | -1.8433 | |
| 302 | D | A | -2.7559 | |
| 303 | K | A | -2.7039 | |
| 304 | T | A | -1.8666 | |
| 305 | S | A | -1.5119 | |
| 306 | D | A | -2.1960 | |
| 307 | T | A | -1.4966 | |
| 308 | H | A | -1.0061 | |
| 309 | T | A | -0.3389 | |
| 310 | I | A | 0.4446 | |
| 311 | K | A | -1.6590 | |
| 312 | R | A | -2.2609 | |
| 313 | T | A | -1.4071 | |
| 314 | T | A | -1.2546 | |
| 315 | P | A | -1.3995 | |
| 316 | K | A | -1.9951 | |
| 317 | P | A | -1.2253 | |
| 318 | T | A | -0.8940 | |
| 319 | T | A | -0.9861 | |
| 320 | P | A | -1.2418 | |
| 321 | K | A | -2.0916 | |
| 322 | Q | A | -1.6456 | |
| 323 | I | A | -0.0471 | |
| 324 | N | A | -1.7713 | |
| 325 | D | A | -2.3234 | |
| 326 | G | A | -1.8935 | |
| 327 | T | A | -1.1657 | |
| 328 | S | A | -1.6042 | |
| 329 | D | A | -2.8045 | |
| 330 | K | A | -2.7016 | |
| 331 | T | A | -1.8114 | |
| 332 | S | A | -1.5047 | |
| 333 | D | A | -2.1903 | |
| 334 | T | A | -1.2797 | |
| 335 | H | A | -1.1635 | |
| 336 | T | A | -0.4235 | |
| 337 | I | A | 0.4142 | |
| 338 | K | A | -1.7684 | |
| 339 | R | A | -2.2561 | |
| 340 | T | A | -1.4857 | |
| 341 | T | A | -1.3584 | |
| 342 | P | A | -1.4096 | |
| 343 | K | A | -2.0006 | |
| 344 | P | A | -1.2404 | |
| 345 | T | A | -0.9570 | |
| 346 | T | A | -1.0382 | |
| 347 | P | A | -1.2270 | |
| 348 | K | A | -2.0625 | |
| 349 | Q | A | -1.6777 | |
| 350 | I | A | -0.2013 | |
| 351 | N | A | -1.7861 | |
| 352 | D | A | -2.4891 | |
| 353 | G | A | -1.7288 | |
| 354 | T | A | -1.7916 | |
| 355 | S | A | -1.9897 | |
| 356 | D | A | -3.3018 | |
| 357 | K | A | -3.2670 | |
| 358 | P | A | -1.7850 | |
| 359 | K | A | -2.0771 | |
| 360 | S | A | 0.0158 | |
| 361 | I | A | 2.3163 | |
| 362 | A | A | 1.9405 | |
| 363 | D | A | 1.4314 | |
| 364 | I | A | 3.0448 | |
| 365 | F | A | 2.9632 | |
| 366 | L | A | 2.8324 | |
| 367 | I | A | 2.3029 | |
| 368 | N | A | -0.5950 | |
| 369 | K | A | -1.4541 | |
| 370 | P | A | -1.0387 | |
| 371 | K | A | -1.7435 | |
| 372 | V | A | 0.9810 | |
| 373 | P | A | 1.1095 | |
| 374 | L | A | 2.0315 | |
| 375 | W | A | 3.1314 | |
| 376 | I | A | 3.6202 | |
| 377 | V | A | 3.3063 | |
| 378 | N | A | 1.9892 | |
| 379 | P | A | 2.4069 | |
| 380 | L | A | 2.8257 | |
| 381 | Y | A | 2.3535 | |
| 382 | Y | A | 2.3894 | |
| 383 | M | A | 2.3937 | |
| 384 | V | A | 2.8095 | |
| 385 | E | A | 0.7097 | |
| 386 | K | A | 0.6923 | |
| 387 | F | A | 2.3647 | |
| 388 | V | A | 2.3335 | |
| 389 | Q | A | 0.8440 | |
| 390 | I | A | 2.1317 | |
| 391 | M | A | 2.0181 | |
| 392 | G | A | 1.2756 | |
| 393 | Y | A | 1.4919 | |
| 394 | L | A | 1.7788 | |
| 395 | L | A | 1.0575 | |
| 396 | E | A | -1.5717 | |
| 397 | D | A | -2.4321 | |
| 398 | D | A | -3.0619 | |
| 399 | D | A | -3.2042 | |
| 400 | T | A | -1.3802 | |
| 401 | L | A | -0.8108 | |
| 402 | E | A | -1.1904 | |
| 403 | L | A | 0.5817 | |
| 404 | N | A | -0.5734 | |
| 405 | L | A | 0.8219 | |
| 406 | P | A | 0.1543 | |
| 407 | K | A | -0.4468 | |
| 408 | Y | A | 1.4643 | |
| 409 | Y | A | 1.7798 | |
| 410 | Y | A | 1.2251 | |
| 411 | D | A | -0.5925 | |
| 412 | K | A | -1.3657 | |
| 413 | S | A | -0.3125 | |
| 414 | I | A | 1.2275 |
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 | -0.0983 | 6.4701 | View | CSV | PDB |
| 4.5 | -0.1883 | 6.4701 | View | CSV | PDB |
| 5.0 | -0.2955 | 6.4701 | View | CSV | PDB |
| 5.5 | -0.3957 | 6.4701 | View | CSV | PDB |
| 6.0 | -0.4639 | 6.4701 | View | CSV | PDB |
| 6.5 | -0.4858 | 6.47 | View | CSV | PDB |
| 7.0 | -0.4679 | 6.47 | View | CSV | PDB |
| 7.5 | -0.4284 | 6.47 | View | CSV | PDB |
| 8.0 | -0.3786 | 6.47 | View | CSV | PDB |
| 8.5 | -0.3196 | 6.4697 | View | CSV | PDB |
| 9.0 | -0.2489 | 6.4691 | 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