| Chain sequence(s) |
A: MDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSIAEAAAKEAAAKAEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFNAEAAAKEAAAKAFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTHHHHHH
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 (00:11:24)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/63974fbf90e29e7/tmp/folded.pdb (00:11:24)
[INFO] Main: Simulation completed successfully. (00:19:07)
|
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 | 0.2375 | |
| 2 | D | A | -1.3211 | |
| 3 | D | A | -2.6998 | |
| 4 | R | A | -2.4990 | |
| 5 | F | A | -0.4540 | |
| 6 | N | A | -2.1111 | |
| 7 | D | A | -1.8276 | |
| 8 | V | A | 0.4572 | |
| 9 | N | A | -0.8514 | |
| 10 | T | A | -0.4624 | |
| 11 | I | A | 0.4311 | |
| 12 | N | A | -1.8523 | |
| 13 | K | A | -2.9266 | |
| 14 | K | A | -2.8645 | |
| 15 | Q | A | -2.1338 | |
| 16 | F | A | -0.3189 | |
| 17 | T | A | -1.3981 | |
| 18 | E | A | -2.3321 | |
| 19 | E | A | -2.6102 | |
| 20 | E | A | -1.3036 | |
| 21 | F | A | 0.2353 | |
| 22 | S | A | -0.8415 | |
| 23 | R | A | -1.7547 | |
| 24 | L | A | 0.2807 | |
| 25 | I | A | 0.6903 | |
| 26 | N | A | -1.0914 | |
| 27 | S | A | -0.8739 | |
| 28 | M | A | -0.4877 | |
| 29 | L | A | -0.8417 | |
| 30 | K | A | -2.4882 | |
| 31 | E | A | -3.1229 | |
| 32 | Y | A | -1.6005 | |
| 33 | I | A | -1.7956 | |
| 34 | E | A | -4.2864 | |
| 35 | D | A | -4.7897 | |
| 36 | N | A | -4.2536 | |
| 37 | K | A | -5.0605 | |
| 38 | K | A | -5.2932 | |
| 39 | D | A | -5.1524 | |
| 40 | K | A | -4.5711 | |
| 41 | H | A | -3.4931 | |
| 42 | P | A | -2.3282 | |
| 43 | T | A | -1.7005 | |
| 44 | Q | A | -2.3211 | |
| 45 | K | A | -2.4353 | |
| 46 | T | A | -1.5632 | |
| 47 | T | A | -1.3455 | |
| 48 | P | A | -1.4196 | |
| 49 | K | A | -2.0043 | |
| 50 | P | A | -1.2416 | |
| 51 | T | A | -0.9765 | |
| 52 | T | A | -1.1201 | |
| 53 | P | A | -1.2468 | |
| 54 | K | A | -2.0533 | |
| 55 | Q | A | -1.7228 | |
| 56 | I | A | -0.1807 | |
| 57 | N | A | -1.8551 | |
| 58 | D | A | -2.3316 | |
| 59 | G | A | -1.7615 | |
| 60 | T | A | -1.6491 | |
| 61 | S | A | -1.9333 | |
| 62 | D | A | -2.8487 | |
| 63 | K | A | -2.9439 | |
| 64 | T | A | -2.0082 | |
| 65 | S | A | -1.9774 | |
| 66 | D | A | -2.4542 | |
| 67 | T | A | -1.2905 | |
| 68 | H | A | -1.3107 | |
| 69 | T | A | -0.6021 | |
| 70 | I | A | 0.3698 | |
| 71 | K | A | -1.8009 | |
| 72 | R | A | -2.2425 | |
| 73 | T | A | -1.5203 | |
| 74 | T | A | -1.4264 | |
| 75 | P | A | -1.4453 | |
| 76 | K | A | -2.0015 | |
| 77 | P | A | -1.2475 | |
| 78 | T | A | -0.9588 | |
| 79 | T | A | -1.0943 | |
| 80 | P | A | -1.2154 | |
| 81 | K | A | -2.1051 | |
| 82 | Q | A | -1.6804 | |
| 83 | I | A | -0.2601 | |
| 84 | N | A | -1.8460 | |
| 85 | D | A | -2.2446 | |
| 86 | G | A | -1.6840 | |
| 87 | T | A | -1.7636 | |
| 88 | S | A | -1.9967 | |
| 89 | D | A | -2.8571 | |
| 90 | K | A | -2.9669 | |
| 91 | T | A | -2.0412 | |
| 92 | S | A | -2.0391 | |
| 93 | D | A | -2.4725 | |
| 94 | T | A | -1.2671 | |
| 95 | H | A | -1.3062 | |
| 96 | T | A | -0.6026 | |
| 97 | I | A | 0.3245 | |
| 98 | K | A | -1.8064 | |
| 99 | R | A | -2.2195 | |
| 100 | T | A | -1.5376 | |
| 101 | T | A | -1.4092 | |
| 102 | P | A | -1.4667 | |
| 103 | K | A | -2.0038 | |
| 104 | P | A | -1.2468 | |
| 105 | T | A | -1.0362 | |
| 106 | T | A | -1.1109 | |
| 107 | P | A | -1.2258 | |
| 108 | K | A | -2.0694 | |
| 109 | Q | A | -1.6993 | |
| 110 | I | A | -0.2424 | |
| 111 | N | A | -1.8734 | |
| 112 | D | A | -2.3351 | |
| 113 | G | A | -1.7794 | |
| 114 | T | A | -1.7614 | |
| 115 | S | A | -2.0178 | |
| 116 | D | A | -3.0883 | |
| 117 | K | A | -3.0897 | |
| 118 | P | A | -1.4066 | |
| 119 | K | A | -2.2403 | |
| 120 | S | A | -0.3562 | |
| 121 | I | A | 1.2273 | |
| 122 | A | A | 1.2422 | |
| 123 | D | A | 0.6035 | |
| 124 | I | A | 1.3262 | |
| 125 | F | A | 1.5554 | |
| 126 | L | A | 2.0707 | |
| 127 | I | A | 1.9382 | |
| 128 | N | A | -0.5555 | |
| 129 | K | A | -1.2775 | |
| 130 | P | A | -0.8913 | |
| 131 | K | A | -1.5994 | |
| 132 | V | A | 0.9680 | |
| 133 | P | A | 1.3561 | |
| 134 | L | A | 2.3628 | |
| 135 | W | A | 2.3937 | |
| 136 | I | A | 2.4154 | |
| 137 | V | A | 2.0912 | |
| 138 | N | A | 0.7924 | |
| 139 | P | A | 1.1245 | |
| 140 | L | A | 1.4148 | |
| 141 | Y | A | 1.2509 | |
| 142 | Y | A | 1.1181 | |
| 143 | M | A | 0.7247 | |
| 144 | V | A | 0.6895 | |
| 145 | E | A | 0.1354 | |
| 146 | K | A | -0.3404 | |
| 147 | F | A | 0.7849 | |
| 148 | V | A | 0.7589 | |
| 149 | Q | A | 0.2979 | |
| 150 | I | A | 0.9849 | |
| 151 | M | A | 1.2517 | |
| 152 | G | A | 0.7192 | |
| 153 | Y | A | 1.1516 | |
| 154 | L | A | 1.4470 | |
| 155 | L | A | 0.4554 | |
| 156 | E | A | -1.8870 | |
| 157 | D | A | -3.3183 | |
| 158 | D | A | -3.6104 | |
| 159 | D | A | -3.2081 | |
| 160 | T | A | -1.5528 | |
| 161 | L | A | -0.4628 | |
| 162 | E | A | -1.1579 | |
| 163 | L | A | -0.1234 | |
| 164 | N | A | -1.1085 | |
| 165 | L | A | -0.0426 | |
| 166 | P | A | 0.0802 | |
| 167 | K | A | -0.6853 | |
| 168 | Y | A | 0.8827 | |
| 169 | Y | A | 1.4451 | |
| 170 | Y | A | 0.9349 | |
| 171 | D | A | -1.0547 | |
| 172 | K | A | -1.6539 | |
| 173 | S | A | -0.8657 | |
| 174 | I | A | 0.5747 | |
| 175 | A | A | -0.8015 | |
| 176 | E | A | -2.0898 | |
| 177 | A | A | -1.2264 | |
| 178 | A | A | -0.9761 | |
| 179 | A | A | -1.6651 | |
| 180 | K | A | -2.8797 | |
| 181 | E | A | -3.1792 | |
| 182 | A | A | -2.0250 | |
| 183 | A | A | -1.7990 | |
| 184 | A | A | -2.1878 | |
| 185 | K | A | -2.8121 | |
| 186 | A | A | -1.9129 | |
| 187 | E | A | -2.6127 | |
| 188 | P | A | -2.3874 | |
| 189 | R | A | -2.7380 | |
| 190 | I | A | -0.9994 | |
| 191 | Q | A | -1.5379 | |
| 192 | K | A | -2.2705 | |
| 193 | E | A | -1.7158 | |
| 194 | Y | A | 0.2951 | |
| 195 | Y | A | 0.2730 | |
| 196 | Y | A | -0.2470 | |
| 197 | N | A | -1.1083 | |
| 198 | L | A | -0.8464 | |
| 199 | H | A | -1.9610 | |
| 200 | E | A | -2.7122 | |
| 201 | N | A | -3.0701 | |
| 202 | N | A | -3.1837 | |
| 203 | S | A | -2.8973 | |
| 204 | Q | A | -3.1813 | |
| 205 | A | A | -2.7996 | |
| 206 | N | A | -3.0333 | |
| 207 | H | A | -2.6975 | |
| 208 | N | A | -2.7366 | |
| 209 | K | A | -2.3414 | |
| 210 | F | A | -0.3538 | |
| 211 | H | A | -1.4773 | |
| 212 | E | A | -2.0242 | |
| 213 | M | A | -0.6191 | |
| 214 | P | A | -1.3995 | |
| 215 | E | A | -2.0806 | |
| 216 | Y | A | -1.0909 | |
| 217 | D | A | -2.7098 | |
| 218 | D | A | -2.7705 | |
| 219 | Q | A | -2.0675 | |
| 220 | L | A | -0.0880 | |
| 221 | P | A | -0.6839 | |
| 222 | D | A | -0.9487 | |
| 223 | F | A | 0.6265 | |
| 224 | P | A | -0.9685 | |
| 225 | H | A | -1.8276 | |
| 226 | K | A | -2.5698 | |
| 227 | Q | A | -2.7441 | |
| 228 | L | A | -2.2458 | |
| 229 | E | A | -3.9311 | |
| 230 | E | A | -4.1299 | |
| 231 | E | A | -4.2641 | |
| 232 | Q | A | -3.5066 | |
| 233 | N | A | -2.5225 | |
| 234 | P | A | -1.1439 | |
| 235 | F | A | -0.0047 | |
| 236 | H | A | -1.9781 | |
| 237 | K | A | -2.4427 | |
| 238 | L | A | -0.0372 | |
| 239 | S | A | -0.7982 | |
| 240 | E | A | -2.3053 | |
| 241 | V | A | -0.3110 | |
| 242 | L | A | 0.6281 | |
| 243 | N | A | -1.4686 | |
| 244 | S | A | -0.7830 | |
| 245 | G | A | -0.3169 | |
| 246 | S | A | 0.4356 | |
| 247 | V | A | 2.3113 | |
| 248 | V | A | 2.2112 | |
| 249 | P | A | 1.7918 | |
| 250 | L | A | 2.7464 | |
| 251 | W | A | 2.3304 | |
| 252 | L | A | 2.3704 | |
| 253 | V | A | 3.1192 | |
| 254 | N | A | 1.7606 | |
| 255 | P | A | 2.0512 | |
| 256 | I | A | 2.6217 | |
| 257 | Y | A | 2.4326 | |
| 258 | Y | A | 2.5244 | |
| 259 | V | A | 2.1238 | |
| 260 | L | A | 1.9332 | |
| 261 | E | A | 1.2716 | |
| 262 | L | A | 1.8000 | |
| 263 | F | A | 1.6767 | |
| 264 | P | A | 0.8784 | |
| 265 | R | A | 0.7810 | |
| 266 | A | A | 1.4056 | |
| 267 | I | A | 1.8149 | |
| 268 | S | A | 1.2958 | |
| 269 | Y | A | 1.8589 | |
| 270 | Y | A | 1.7711 | |
| 271 | F | A | 1.8660 | |
| 272 | N | A | 0.1178 | |
| 273 | A | A | 0.0047 | |
| 274 | E | A | -0.7130 | |
| 275 | A | A | -0.8264 | |
| 276 | A | A | -1.0852 | |
| 277 | A | A | -1.3499 | |
| 278 | K | A | -2.2677 | |
| 279 | E | A | -2.8889 | |
| 280 | A | A | -1.6869 | |
| 281 | A | A | -1.4219 | |
| 282 | A | A | -1.8792 | |
| 283 | K | A | -2.7192 | |
| 284 | A | A | -1.3557 | |
| 285 | F | A | -1.4786 | |
| 286 | D | A | -2.3721 | |
| 287 | A | A | -2.0133 | |
| 288 | S | A | -2.1204 | |
| 289 | N | A | -2.4584 | |
| 290 | F | A | 0.0000 | |
| 291 | K | A | -2.3779 | |
| 292 | D | A | -1.6037 | |
| 293 | F | A | 0.0000 | |
| 294 | S | A | -0.9252 | |
| 295 | S | A | -1.1476 | |
| 296 | I | A | 0.0000 | |
| 297 | A | A | -0.6726 | |
| 298 | S | A | -0.8035 | |
| 299 | A | A | 0.0000 | |
| 300 | S | A | -1.1140 | |
| 301 | S | A | 0.0000 | |
| 302 | S | A | -0.1245 | |
| 303 | W | A | 0.0000 | |
| 304 | Q | A | -1.1426 | |
| 305 | N | A | 0.0000 | |
| 306 | Q | A | -1.7706 | |
| 307 | S | A | -1.3905 | |
| 308 | G | A | -1.3567 | |
| 309 | S | A | 0.0000 | |
| 310 | T | A | -0.8688 | |
| 311 | M | A | 0.0000 | |
| 312 | I | A | -0.0452 | |
| 313 | I | A | 0.0000 | |
| 314 | Q | A | -1.5424 | |
| 315 | V | A | 0.0000 | |
| 316 | D | A | -0.8710 | |
| 317 | S | A | 0.2579 | |
| 318 | F | A | 1.0788 | |
| 319 | G | A | -0.6622 | |
| 320 | N | A | -1.1071 | |
| 321 | V | A | 0.0000 | |
| 322 | S | A | -1.2058 | |
| 323 | G | A | -0.7977 | |
| 324 | Q | A | -0.8362 | |
| 325 | Y | A | 0.0000 | |
| 326 | V | A | 0.0000 | |
| 327 | N | A | 0.0000 | |
| 328 | R | A | -2.7819 | |
| 329 | A | A | -2.0105 | |
| 330 | Q | A | -1.9976 | |
| 331 | G | A | -1.4446 | |
| 332 | T | A | -1.2164 | |
| 333 | G | A | -1.5832 | |
| 334 | C | A | 0.0000 | |
| 335 | Q | A | -2.6521 | |
| 336 | N | A | -2.2948 | |
| 337 | S | A | 0.0000 | |
| 338 | P | A | -1.0921 | |
| 339 | Y | A | 0.0000 | |
| 340 | P | A | -0.9163 | |
| 341 | L | A | 0.0000 | |
| 342 | T | A | -0.9875 | |
| 343 | G | A | -1.2254 | |
| 344 | R | A | -2.0498 | |
| 345 | V | A | 0.0000 | |
| 346 | N | A | -1.3205 | |
| 347 | G | A | -1.2123 | |
| 348 | T | A | -0.3309 | |
| 349 | F | A | 0.5412 | |
| 350 | I | A | 0.0000 | |
| 351 | A | A | -0.5409 | |
| 352 | F | A | 0.0000 | |
| 353 | S | A | -0.6203 | |
| 354 | V | A | 0.0000 | |
| 355 | G | A | -1.1514 | |
| 356 | W | A | 0.0000 | |
| 357 | N | A | -2.6749 | |
| 358 | N | A | -1.8146 | |
| 359 | S | A | -1.2026 | |
| 360 | T | A | -1.4799 | |
| 361 | E | A | -2.4195 | |
| 362 | N | A | -2.8110 | |
| 363 | C | A | -1.9013 | |
| 364 | N | A | -2.2881 | |
| 365 | S | A | -1.2764 | |
| 366 | A | A | -0.2753 | |
| 367 | T | A | 0.0000 | |
| 368 | G | A | -0.4971 | |
| 369 | W | A | 0.0000 | |
| 370 | T | A | -0.1160 | |
| 371 | G | A | 0.6627 | |
| 372 | Y | A | 1.1366 | |
| 373 | A | A | 0.0000 | |
| 374 | Q | A | -0.5041 | |
| 375 | V | A | -1.3031 | |
| 376 | N | A | -1.7395 | |
| 377 | G | A | -1.6121 | |
| 378 | N | A | -2.2661 | |
| 379 | N | A | -1.7276 | |
| 380 | T | A | 0.0000 | |
| 381 | E | A | -0.6268 | |
| 382 | I | A | 0.0000 | |
| 383 | V | A | 0.3125 | |
| 384 | T | A | 0.0000 | |
| 385 | S | A | -0.8227 | |
| 386 | W | A | -0.8736 | |
| 387 | N | A | -0.8501 | |
| 388 | L | A | -0.3182 | |
| 389 | A | A | -0.1318 | |
| 390 | Y | A | -0.6222 | |
| 391 | E | A | -1.8682 | |
| 392 | G | A | -1.0508 | |
| 393 | G | A | -1.0683 | |
| 394 | S | A | -0.8952 | |
| 395 | G | A | -0.8326 | |
| 396 | P | A | -0.8235 | |
| 397 | A | A | -0.1439 | |
| 398 | I | A | 0.8471 | |
| 399 | E | A | -0.8717 | |
| 400 | Q | A | -1.7484 | |
| 401 | G | A | -1.6386 | |
| 402 | Q | A | -1.6629 | |
| 403 | D | A | 0.0000 | |
| 404 | T | A | -0.6733 | |
| 405 | F | A | 0.0000 | |
| 406 | Q | A | -0.8964 | |
| 407 | Y | A | 0.0000 | |
| 408 | V | A | 0.3030 | |
| 409 | P | A | -0.7405 | |
| 410 | T | A | -1.3595 | |
| 411 | T | A | -1.7469 | |
| 412 | E | A | -3.4547 | |
| 413 | N | A | -2.7979 | |
| 414 | K | A | -2.3402 | |
| 415 | S | A | -0.5984 | |
| 416 | L | A | 0.8161 | |
| 417 | L | A | 0.7141 | |
| 418 | K | A | -1.5740 | |
| 419 | D | A | -2.5559 | |
| 420 | T | A | -2.0795 | |
| 421 | H | A | -2.7244 | |
| 422 | H | A | -2.6938 | |
| 423 | H | A | -2.6483 | |
| 424 | H | A | -2.6763 | |
| 425 | H | A | -2.3741 | |
| 426 | H | A | -1.8824 |
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 | -0.4542 | 5.8548 | View | CSV | PDB |
| 4.5 | -0.5605 | 5.8548 | View | CSV | PDB |
| 5.0 | -0.6855 | 5.8548 | View | CSV | PDB |
| 5.5 | -0.8008 | 5.8548 | View | CSV | PDB |
| 6.0 | -0.8778 | 5.8548 | View | CSV | PDB |
| 6.5 | -0.9015 | 5.8548 | View | CSV | PDB |
| 7.0 | -0.8786 | 5.8548 | View | CSV | PDB |
| 7.5 | -0.8279 | 5.8548 | View | CSV | PDB |
| 8.0 | -0.7621 | 5.8548 | View | CSV | PDB |
| 8.5 | -0.6835 | 5.8548 | View | CSV | PDB |
| 9.0 | -0.591 | 5.8548 | 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