| Chain sequence(s) |
A: MHHHHHHFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTAEAAAKEAAAKADDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSIAEAAAKEAAAKAEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFN
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 (00:08:36)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/73a016529701ab4/tmp/folded.pdb (00:08:36)
[INFO] Main: Simulation completed successfully. (00:14:52)
|
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 | 0.1791 | |
| 2 | H | A | -1.3660 | |
| 3 | H | A | -2.1027 | |
| 4 | H | A | -2.5280 | |
| 5 | H | A | -2.6473 | |
| 6 | H | A | -2.5258 | |
| 7 | H | A | -2.2571 | |
| 8 | F | A | -1.6925 | |
| 9 | D | A | -2.8080 | |
| 10 | A | A | -2.0392 | |
| 11 | S | A | -2.1890 | |
| 12 | N | A | -2.4274 | |
| 13 | F | A | 0.0000 | |
| 14 | K | A | -2.3032 | |
| 15 | D | A | -1.0989 | |
| 16 | F | A | -0.4082 | |
| 17 | S | A | -0.6031 | |
| 18 | S | A | -0.9599 | |
| 19 | I | A | 0.0000 | |
| 20 | A | A | -0.4711 | |
| 21 | S | A | -0.8100 | |
| 22 | A | A | -0.8328 | |
| 23 | S | A | -0.6948 | |
| 24 | S | A | 0.0000 | |
| 25 | S | A | -0.1001 | |
| 26 | W | A | 0.0000 | |
| 27 | Q | A | -0.7009 | |
| 28 | N | A | 0.0000 | |
| 29 | Q | A | -1.7635 | |
| 30 | S | A | -1.4232 | |
| 31 | G | A | -1.2840 | |
| 32 | S | A | 0.0000 | |
| 33 | T | A | -0.7195 | |
| 34 | M | A | 0.0000 | |
| 35 | I | A | -0.0591 | |
| 36 | I | A | 0.0000 | |
| 37 | Q | A | -1.6049 | |
| 38 | V | A | 0.0000 | |
| 39 | D | A | -0.8670 | |
| 40 | S | A | 0.2857 | |
| 41 | F | A | 1.1006 | |
| 42 | G | A | 0.0000 | |
| 43 | N | A | -1.1596 | |
| 44 | V | A | 0.0000 | |
| 45 | S | A | -1.2277 | |
| 46 | G | A | -0.8132 | |
| 47 | Q | A | -0.8060 | |
| 48 | Y | A | 0.0000 | |
| 49 | V | A | -1.1151 | |
| 50 | N | A | 0.0000 | |
| 51 | R | A | -2.8224 | |
| 52 | A | A | -2.0659 | |
| 53 | Q | A | -2.0343 | |
| 54 | G | A | -1.4478 | |
| 55 | T | A | -1.2196 | |
| 56 | G | A | -1.7348 | |
| 57 | C | A | 0.0000 | |
| 58 | Q | A | -2.7950 | |
| 59 | N | A | -2.3319 | |
| 60 | S | A | -1.6338 | |
| 61 | P | A | -1.1685 | |
| 62 | Y | A | 0.0000 | |
| 63 | P | A | -0.8423 | |
| 64 | L | A | 0.0000 | |
| 65 | T | A | -0.9742 | |
| 66 | G | A | -1.2036 | |
| 67 | R | A | -1.8861 | |
| 68 | V | A | 0.0000 | |
| 69 | N | A | -0.8754 | |
| 70 | G | A | -0.4296 | |
| 71 | T | A | 0.2278 | |
| 72 | F | A | 1.4030 | |
| 73 | I | A | 0.0000 | |
| 74 | A | A | -0.3530 | |
| 75 | F | A | 0.0000 | |
| 76 | S | A | -0.6199 | |
| 77 | V | A | 0.0000 | |
| 78 | G | A | -1.1782 | |
| 79 | W | A | 0.0000 | |
| 80 | N | A | -2.7742 | |
| 81 | N | A | -1.8965 | |
| 82 | S | A | -1.2837 | |
| 83 | T | A | -1.6389 | |
| 84 | E | A | -2.7413 | |
| 85 | N | A | -2.9393 | |
| 86 | C | A | -1.9646 | |
| 87 | N | A | -2.3547 | |
| 88 | S | A | -1.0897 | |
| 89 | A | A | -0.5424 | |
| 90 | T | A | 0.0000 | |
| 91 | G | A | -0.5940 | |
| 92 | W | A | 0.0000 | |
| 93 | T | A | -0.0238 | |
| 94 | G | A | 0.0000 | |
| 95 | Y | A | 1.2028 | |
| 96 | A | A | 0.0000 | |
| 97 | Q | A | -0.4521 | |
| 98 | V | A | -1.1254 | |
| 99 | N | A | -1.7370 | |
| 100 | G | A | -1.6558 | |
| 101 | N | A | -2.2605 | |
| 102 | N | A | -1.7389 | |
| 103 | T | A | 0.0000 | |
| 104 | E | A | 0.0000 | |
| 105 | I | A | 0.0000 | |
| 106 | V | A | 0.4094 | |
| 107 | T | A | 0.0000 | |
| 108 | S | A | -0.8689 | |
| 109 | W | A | -1.0689 | |
| 110 | N | A | -1.2912 | |
| 111 | L | A | -0.4989 | |
| 112 | A | A | -0.2621 | |
| 113 | Y | A | -0.7129 | |
| 114 | E | A | -1.8949 | |
| 115 | G | A | -1.0766 | |
| 116 | G | A | -1.0778 | |
| 117 | S | A | -0.8911 | |
| 118 | G | A | -1.0418 | |
| 119 | P | A | -0.7435 | |
| 120 | A | A | -0.0940 | |
| 121 | I | A | 0.7209 | |
| 122 | E | A | -0.9974 | |
| 123 | Q | A | -1.8966 | |
| 124 | G | A | -1.6753 | |
| 125 | Q | A | -1.6614 | |
| 126 | D | A | 0.0000 | |
| 127 | T | A | -0.6195 | |
| 128 | F | A | 0.0000 | |
| 129 | Q | A | -0.7759 | |
| 130 | Y | A | 0.0000 | |
| 131 | V | A | 0.3663 | |
| 132 | P | A | -0.5465 | |
| 133 | T | A | -0.7536 | |
| 134 | T | A | -1.4203 | |
| 135 | E | A | -2.6272 | |
| 136 | N | A | -2.4775 | |
| 137 | K | A | -2.5702 | |
| 138 | S | A | -0.9712 | |
| 139 | L | A | 0.3448 | |
| 140 | L | A | 0.2753 | |
| 141 | K | A | -2.2284 | |
| 142 | D | A | -2.6076 | |
| 143 | T | A | -1.2861 | |
| 144 | A | A | -1.8161 | |
| 145 | E | A | -3.3134 | |
| 146 | A | A | -2.3996 | |
| 147 | A | A | -2.0690 | |
| 148 | A | A | -2.2630 | |
| 149 | K | A | -3.1584 | |
| 150 | E | A | -3.1696 | |
| 151 | A | A | -2.2547 | |
| 152 | A | A | -2.4187 | |
| 153 | A | A | -2.9461 | |
| 154 | K | A | -3.4668 | |
| 155 | A | A | -2.8346 | |
| 156 | D | A | -3.4827 | |
| 157 | D | A | -4.0325 | |
| 158 | R | A | -3.6565 | |
| 159 | F | A | -1.5412 | |
| 160 | N | A | -2.8581 | |
| 161 | D | A | -2.6467 | |
| 162 | V | A | -0.7138 | |
| 163 | N | A | -1.4856 | |
| 164 | T | A | -0.3251 | |
| 165 | I | A | 0.3698 | |
| 166 | N | A | -1.8568 | |
| 167 | K | A | -2.8528 | |
| 168 | K | A | -2.7459 | |
| 169 | Q | A | -1.9522 | |
| 170 | F | A | 0.1775 | |
| 171 | T | A | -1.0146 | |
| 172 | E | A | -2.0776 | |
| 173 | E | A | -2.3038 | |
| 174 | E | A | -1.1011 | |
| 175 | F | A | 0.4610 | |
| 176 | S | A | -1.1336 | |
| 177 | R | A | -1.8600 | |
| 178 | L | A | -0.0692 | |
| 179 | I | A | 0.2627 | |
| 180 | N | A | -1.0927 | |
| 181 | S | A | -0.6760 | |
| 182 | M | A | 0.0151 | |
| 183 | L | A | 0.0119 | |
| 184 | K | A | -1.9151 | |
| 185 | E | A | -2.4077 | |
| 186 | Y | A | -0.5868 | |
| 187 | I | A | -0.8325 | |
| 188 | E | A | -3.7951 | |
| 189 | D | A | -4.4765 | |
| 190 | N | A | -4.2671 | |
| 191 | K | A | -4.7706 | |
| 192 | K | A | -5.2329 | |
| 193 | D | A | -5.0863 | |
| 194 | K | A | -4.4897 | |
| 195 | H | A | -3.0467 | |
| 196 | P | A | -1.7830 | |
| 197 | T | A | -1.5288 | |
| 198 | Q | A | -2.2466 | |
| 199 | K | A | -2.3954 | |
| 200 | T | A | -1.2394 | |
| 201 | T | A | -1.2697 | |
| 202 | P | A | -1.3620 | |
| 203 | K | A | -1.9772 | |
| 204 | P | A | -1.1941 | |
| 205 | T | A | -0.6449 | |
| 206 | T | A | -0.7927 | |
| 207 | P | A | -1.2143 | |
| 208 | K | A | -2.0885 | |
| 209 | Q | A | -1.4290 | |
| 210 | I | A | -0.0001 | |
| 211 | N | A | -1.7406 | |
| 212 | D | A | -2.2118 | |
| 213 | G | A | -1.6983 | |
| 214 | T | A | -1.1713 | |
| 215 | S | A | -1.6184 | |
| 216 | D | A | -2.7555 | |
| 217 | K | A | -2.7056 | |
| 218 | T | A | -1.7692 | |
| 219 | S | A | -1.5161 | |
| 220 | D | A | -2.1730 | |
| 221 | T | A | -1.4910 | |
| 222 | H | A | -1.0100 | |
| 223 | T | A | 0.0424 | |
| 224 | I | A | 0.4846 | |
| 225 | K | A | -1.6563 | |
| 226 | R | A | -2.2453 | |
| 227 | T | A | -1.4481 | |
| 228 | T | A | -1.0405 | |
| 229 | P | A | -1.1989 | |
| 230 | K | A | -1.9786 | |
| 231 | P | A | -1.2217 | |
| 232 | T | A | -0.8829 | |
| 233 | T | A | -0.8117 | |
| 234 | P | A | -1.2369 | |
| 235 | K | A | -2.0860 | |
| 236 | Q | A | -1.4356 | |
| 237 | I | A | -0.0221 | |
| 238 | N | A | -1.7493 | |
| 239 | D | A | -2.2136 | |
| 240 | G | A | -1.6999 | |
| 241 | T | A | -1.3527 | |
| 242 | S | A | -1.6868 | |
| 243 | D | A | -2.7504 | |
| 244 | K | A | -2.7224 | |
| 245 | T | A | -1.8364 | |
| 246 | S | A | -1.5149 | |
| 247 | D | A | -2.1784 | |
| 248 | T | A | -1.3344 | |
| 249 | H | A | -1.0970 | |
| 250 | T | A | -0.5897 | |
| 251 | I | A | -0.0193 | |
| 252 | K | A | -1.8831 | |
| 253 | R | A | -2.3752 | |
| 254 | T | A | -1.4875 | |
| 255 | T | A | -1.0767 | |
| 256 | P | A | -1.3974 | |
| 257 | K | A | -1.9960 | |
| 258 | P | A | -1.2306 | |
| 259 | T | A | -0.9473 | |
| 260 | T | A | -0.9991 | |
| 261 | P | A | -1.1965 | |
| 262 | K | A | -2.0545 | |
| 263 | Q | A | -1.6648 | |
| 264 | I | A | -0.1988 | |
| 265 | N | A | -1.7914 | |
| 266 | D | A | -2.3054 | |
| 267 | G | A | -1.7432 | |
| 268 | T | A | -1.7906 | |
| 269 | S | A | -1.9211 | |
| 270 | D | A | -3.0658 | |
| 271 | K | A | -3.0969 | |
| 272 | P | A | -1.5930 | |
| 273 | K | A | -2.0355 | |
| 274 | S | A | 0.0966 | |
| 275 | I | A | 2.4023 | |
| 276 | A | A | 2.1488 | |
| 277 | D | A | 1.5619 | |
| 278 | I | A | 2.3797 | |
| 279 | F | A | 3.2920 | |
| 280 | L | A | 3.1311 | |
| 281 | I | A | 2.4334 | |
| 282 | N | A | -0.2407 | |
| 283 | K | A | -1.4738 | |
| 284 | P | A | -1.2517 | |
| 285 | K | A | -2.0164 | |
| 286 | V | A | 0.5294 | |
| 287 | P | A | 1.2655 | |
| 288 | L | A | 2.5409 | |
| 289 | W | A | 3.6082 | |
| 290 | I | A | 3.4367 | |
| 291 | V | A | 3.4433 | |
| 292 | N | A | 2.5338 | |
| 293 | P | A | 2.5874 | |
| 294 | L | A | 2.6780 | |
| 295 | Y | A | 2.7147 | |
| 296 | Y | A | 2.6370 | |
| 297 | M | A | 2.1554 | |
| 298 | V | A | 1.9588 | |
| 299 | E | A | -0.0178 | |
| 300 | K | A | -0.0770 | |
| 301 | F | A | 2.1857 | |
| 302 | V | A | 2.1334 | |
| 303 | Q | A | 0.8982 | |
| 304 | I | A | 2.0703 | |
| 305 | M | A | 2.1937 | |
| 306 | G | A | 1.4996 | |
| 307 | Y | A | 2.0818 | |
| 308 | L | A | 1.7375 | |
| 309 | L | A | 0.8369 | |
| 310 | E | A | -1.5589 | |
| 311 | D | A | -2.8551 | |
| 312 | D | A | -3.3617 | |
| 313 | D | A | -2.9196 | |
| 314 | T | A | -0.9385 | |
| 315 | L | A | 0.1919 | |
| 316 | E | A | -0.6618 | |
| 317 | L | A | 0.8083 | |
| 318 | N | A | -0.3414 | |
| 319 | L | A | 0.6695 | |
| 320 | P | A | 0.0156 | |
| 321 | K | A | -0.4144 | |
| 322 | Y | A | 1.3739 | |
| 323 | Y | A | 1.4204 | |
| 324 | Y | A | 0.9845 | |
| 325 | D | A | -1.1382 | |
| 326 | K | A | -1.7882 | |
| 327 | S | A | -0.7881 | |
| 328 | I | A | 0.7874 | |
| 329 | A | A | -0.5082 | |
| 330 | E | A | -1.7608 | |
| 331 | A | A | -1.0751 | |
| 332 | A | A | -0.8720 | |
| 333 | A | A | -1.3691 | |
| 334 | K | A | -2.9881 | |
| 335 | E | A | -3.1221 | |
| 336 | A | A | -2.1936 | |
| 337 | A | A | -2.0195 | |
| 338 | A | A | -2.3700 | |
| 339 | K | A | -3.1887 | |
| 340 | A | A | -2.0220 | |
| 341 | E | A | -2.7295 | |
| 342 | P | A | -2.5457 | |
| 343 | R | A | -2.8573 | |
| 344 | I | A | -0.6551 | |
| 345 | Q | A | -1.7128 | |
| 346 | K | A | -2.3986 | |
| 347 | E | A | -1.5089 | |
| 348 | Y | A | 0.7779 | |
| 349 | Y | A | 1.4525 | |
| 350 | Y | A | 0.7426 | |
| 351 | N | A | -0.6058 | |
| 352 | L | A | 0.3099 | |
| 353 | H | A | -1.6735 | |
| 354 | E | A | -3.0200 | |
| 355 | N | A | -3.1210 | |
| 356 | N | A | -2.8609 | |
| 357 | S | A | -2.3830 | |
| 358 | Q | A | -2.0646 | |
| 359 | A | A | -1.7840 | |
| 360 | N | A | -2.5745 | |
| 361 | H | A | -2.6148 | |
| 362 | N | A | -2.6193 | |
| 363 | K | A | -1.9970 | |
| 364 | F | A | 0.0779 | |
| 365 | H | A | -1.2771 | |
| 366 | E | A | -1.6450 | |
| 367 | M | A | -0.2315 | |
| 368 | P | A | -1.1064 | |
| 369 | E | A | -1.9329 | |
| 370 | Y | A | -0.9825 | |
| 371 | D | A | -2.6162 | |
| 372 | D | A | -2.7609 | |
| 373 | Q | A | -1.9599 | |
| 374 | L | A | -0.0830 | |
| 375 | P | A | -0.1950 | |
| 376 | D | A | -0.9182 | |
| 377 | F | A | 0.6086 | |
| 378 | P | A | -0.8778 | |
| 379 | H | A | -1.8088 | |
| 380 | K | A | -2.4239 | |
| 381 | Q | A | -2.2570 | |
| 382 | L | A | -1.2753 | |
| 383 | E | A | -3.1359 | |
| 384 | E | A | -3.7968 | |
| 385 | E | A | -3.8935 | |
| 386 | Q | A | -3.3969 | |
| 387 | N | A | -2.3504 | |
| 388 | P | A | -1.0275 | |
| 389 | F | A | 0.3941 | |
| 390 | H | A | -1.5403 | |
| 391 | K | A | -1.9266 | |
| 392 | L | A | 0.0097 | |
| 393 | S | A | -0.6295 | |
| 394 | E | A | -1.9143 | |
| 395 | V | A | 0.1291 | |
| 396 | L | A | 0.6793 | |
| 397 | N | A | -1.1400 | |
| 398 | S | A | -0.5867 | |
| 399 | G | A | 0.0617 | |
| 400 | S | A | 0.9951 | |
| 401 | V | A | 2.7502 | |
| 402 | V | A | 3.6102 | |
| 403 | P | A | 2.8455 | |
| 404 | L | A | 3.5571 | |
| 405 | W | A | 3.6799 | |
| 406 | L | A | 3.6958 | |
| 407 | V | A | 3.6440 | |
| 408 | N | A | 2.2942 | |
| 409 | P | A | 2.8689 | |
| 410 | I | A | 3.6320 | |
| 411 | Y | A | 3.1410 | |
| 412 | Y | A | 3.5202 | |
| 413 | V | A | 3.1998 | |
| 414 | L | A | 3.1143 | |
| 415 | E | A | 1.4442 | |
| 416 | L | A | 2.2124 | |
| 417 | F | A | 2.9307 | |
| 418 | P | A | 1.3617 | |
| 419 | R | A | 0.7728 | |
| 420 | A | A | 2.2188 | |
| 421 | I | A | 3.2556 | |
| 422 | S | A | 2.0335 | |
| 423 | Y | A | 2.5580 | |
| 424 | Y | A | 2.9720 | |
| 425 | F | A | 2.8736 | |
| 426 | N | A | 0.7410 |
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 | -0.1708 | 7.6727 | View | CSV | PDB |
| 4.5 | -0.2736 | 7.6727 | View | CSV | PDB |
| 5.0 | -0.3995 | 7.6727 | View | CSV | PDB |
| 5.5 | -0.5194 | 7.6727 | View | CSV | PDB |
| 6.0 | -0.6029 | 7.6727 | View | CSV | PDB |
| 6.5 | -0.6322 | 7.6727 | View | CSV | PDB |
| 7.0 | -0.6131 | 7.6727 | View | CSV | PDB |
| 7.5 | -0.5654 | 7.6726 | View | CSV | PDB |
| 8.0 | -0.5031 | 7.6723 | View | CSV | PDB |
| 8.5 | -0.4298 | 7.6714 | View | CSV | PDB |
| 9.0 | -0.3442 | 7.6688 | 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