| Chain sequence(s) | MGTEKTKLKAFLFPWLAYGHISPFLELAKKLSDRGFVIDLCSTPINLSFIQKRIPHSYSSSIQLVELQLPEFPQLPPHYHTTNGLPLHLNSTLQKALKLAKPNFITILKSRKPDIVIYDIIQLWTFGVASSLNIPSAQFFTSGAAMCSYFVHLYKNHDIEYPFPALHLRDYELTRARKTLADRNDTENEKKDDEPEEEITPQGGIMLISTSREMEGKYMDYLSKIIDSRILPIGTLVQDPVASTGEESMEIMQWLDHKNELSTVFVSFGSECFLSKEEREEIAFGLELSQVNFIWVVRFPKGENQNLEEALPQGFLERVGDRGMVVEGWAPQAKILTHRNIGGFVSHCGWNSISESIEFGIPVIAIPMQLDQPMNAKLLVEIGVALEVVRDDKGSLHREEIARVIKDVTSGESSEDLRCKVRNLGKNLKSKSVEDMNAAVEELKHLVGKSKIKNGSFRVQLIDE input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:16:07)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/6e1f85eb735d61/tmp/folded.pdb (00:16:07)
[INFO] Main: Simulation completed successfully. (00:23:35)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 0.5649 | |
| 2 | G | A | -0.7480 | |
| 3 | T | A | -1.4319 | |
| 4 | E | A | -2.9294 | |
| 5 | K | A | -3.1901 | |
| 6 | T | A | -2.2701 | |
| 7 | K | A | -2.5566 | |
| 8 | L | A | -1.2085 | |
| 9 | K | A | -0.9993 | |
| 10 | A | A | 0.0000 | |
| 11 | F | A | 0.0000 | |
| 12 | L | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.2864 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | Y | A | -0.1846 | |
| 19 | G | A | -0.5562 | |
| 20 | H | A | -0.2901 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.4872 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | E | A | -0.8629 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.9787 | |
| 30 | K | A | -1.2605 | |
| 31 | L | A | 0.0000 | |
| 32 | S | A | -1.5489 | |
| 33 | D | A | -2.3100 | |
| 34 | R | A | -1.9215 | |
| 35 | G | A | -1.9102 | |
| 36 | F | A | 0.0000 | |
| 37 | V | A | -0.7907 | |
| 38 | I | A | 0.0000 | |
| 39 | D | A | 0.0000 | |
| 40 | L | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | T | A | 0.0000 | |
| 44 | P | A | -0.4728 | |
| 45 | I | A | 0.2310 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | S | A | -0.6868 | |
| 49 | F | A | -0.7791 | |
| 50 | I | A | 0.0000 | |
| 51 | Q | A | -2.5077 | |
| 52 | K | A | -2.9569 | |
| 53 | R | A | -2.4049 | |
| 54 | I | A | -1.7528 | |
| 55 | P | A | -1.4073 | |
| 56 | H | A | -1.6081 | |
| 57 | S | A | -0.7373 | |
| 58 | Y | A | -0.7494 | |
| 59 | S | A | -0.8480 | |
| 60 | S | A | -0.5612 | |
| 61 | S | A | -0.7887 | |
| 62 | I | A | 0.0000 | |
| 63 | Q | A | -0.7689 | |
| 64 | L | A | -0.5231 | |
| 65 | V | A | 0.0000 | |
| 66 | E | A | -1.6229 | |
| 67 | L | A | 0.0000 | |
| 68 | Q | A | -1.8468 | |
| 69 | L | A | 0.0000 | |
| 70 | P | A | -1.1855 | |
| 71 | E | A | -2.1185 | |
| 72 | F | A | -1.1596 | |
| 73 | P | A | -1.1538 | |
| 74 | Q | A | -1.4645 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -1.0689 | |
| 77 | P | A | -1.0692 | |
| 78 | H | A | -0.8826 | |
| 79 | Y | A | -0.4721 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.2791 | |
| 83 | N | A | -0.8508 | |
| 84 | G | A | -0.9637 | |
| 85 | L | A | 0.0000 | |
| 86 | P | A | -0.0047 | |
| 87 | L | A | 0.8696 | |
| 88 | H | A | -0.4165 | |
| 89 | L | A | 0.0000 | |
| 90 | N | A | -0.6800 | |
| 91 | S | A | -1.5267 | |
| 92 | T | A | 0.0000 | |
| 93 | L | A | 0.0000 | |
| 94 | Q | A | -0.8629 | |
| 95 | K | A | -1.5113 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | K | A | -0.9393 | |
| 99 | L | A | 0.0590 | |
| 100 | A | A | 0.0000 | |
| 101 | K | A | -0.5918 | |
| 102 | P | A | -0.4879 | |
| 103 | N | A | -1.0579 | |
| 104 | F | A | 0.0000 | |
| 105 | I | A | -0.3851 | |
| 106 | T | A | -0.7993 | |
| 107 | I | A | -1.1700 | |
| 108 | L | A | 0.0000 | |
| 109 | K | A | -2.3648 | |
| 110 | S | A | -1.7736 | |
| 111 | R | A | -2.2036 | |
| 112 | K | A | -2.6952 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.1889 | |
| 115 | I | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | I | A | 0.9508 | |
| 121 | I | A | 1.0823 | |
| 122 | Q | A | 0.0000 | |
| 123 | L | A | 0.1743 | |
| 124 | W | A | 0.0000 | |
| 125 | T | A | 0.0000 | |
| 126 | F | A | 0.4996 | |
| 127 | G | A | -0.5728 | |
| 128 | V | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | S | A | -0.5008 | |
| 131 | S | A | -0.4143 | |
| 132 | L | A | -0.8147 | |
| 133 | N | A | -1.6346 | |
| 134 | I | A | -0.9845 | |
| 135 | P | A | -0.4314 | |
| 136 | S | A | -0.0379 | |
| 137 | A | A | 0.0000 | |
| 138 | Q | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | T | A | 0.0000 | |
| 142 | S | A | 0.0000 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | M | A | 0.3921 | |
| 147 | C | A | 0.2929 | |
| 148 | S | A | 0.0000 | |
| 149 | Y | A | 0.0000 | |
| 150 | F | A | 0.6822 | |
| 151 | V | A | 0.5270 | |
| 152 | H | A | 0.0000 | |
| 153 | L | A | 0.0930 | |
| 154 | Y | A | 0.4440 | |
| 155 | K | A | -0.8594 | |
| 156 | N | A | -1.0439 | |
| 157 | H | A | -1.5054 | |
| 158 | D | A | -1.7753 | |
| 159 | I | A | -0.2364 | |
| 160 | E | A | -1.3976 | |
| 161 | Y | A | -0.7139 | |
| 162 | P | A | -0.1843 | |
| 163 | F | A | -0.3997 | |
| 164 | P | A | -0.6287 | |
| 165 | A | A | -0.3002 | |
| 166 | L | A | 0.0000 | |
| 167 | H | A | -1.2862 | |
| 168 | L | A | 0.0000 | |
| 169 | R | A | -1.9695 | |
| 170 | D | A | -2.7475 | |
| 171 | Y | A | 0.0000 | |
| 172 | E | A | 0.0000 | |
| 173 | L | A | -1.6153 | |
| 174 | T | A | -1.9367 | |
| 175 | R | A | -2.1306 | |
| 176 | A | A | -1.5916 | |
| 177 | R | A | -3.1440 | |
| 178 | K | A | -3.5312 | |
| 179 | T | A | -2.3649 | |
| 180 | L | A | -2.2657 | |
| 181 | A | A | -3.3149 | |
| 182 | D | A | -4.2145 | |
| 183 | R | A | -4.2968 | |
| 184 | N | A | -4.1034 | |
| 185 | D | A | -4.7303 | |
| 186 | T | A | -4.2083 | |
| 187 | E | A | -5.2572 | |
| 188 | N | A | -5.1380 | |
| 189 | E | A | -4.8817 | |
| 190 | K | A | -5.6687 | |
| 191 | K | A | -5.3234 | |
| 192 | D | A | -4.8584 | |
| 193 | D | A | -4.7724 | |
| 194 | E | A | -4.5300 | |
| 195 | P | A | -3.8502 | |
| 196 | E | A | -3.9184 | |
| 197 | E | A | -3.4107 | |
| 198 | E | A | -2.2919 | |
| 199 | I | A | -0.3511 | |
| 200 | T | A | -0.3987 | |
| 201 | P | A | -0.6365 | |
| 202 | Q | A | -1.9477 | |
| 203 | G | A | -1.9909 | |
| 204 | G | A | -1.3752 | |
| 205 | I | A | -0.9463 | |
| 206 | M | A | 0.0000 | |
| 207 | L | A | 0.0000 | |
| 208 | I | A | 0.0000 | |
| 209 | S | A | 0.0000 | |
| 210 | T | A | 0.0000 | |
| 211 | S | A | 0.0000 | |
| 212 | R | A | -2.3395 | |
| 213 | E | A | -2.2933 | |
| 214 | M | A | 0.0000 | |
| 215 | E | A | 0.0000 | |
| 216 | G | A | -1.9815 | |
| 217 | K | A | -2.1549 | |
| 218 | Y | A | 0.0000 | |
| 219 | M | A | 0.0000 | |
| 220 | D | A | -2.8650 | |
| 221 | Y | A | -1.6925 | |
| 222 | L | A | 0.0000 | |
| 223 | S | A | -2.5500 | |
| 224 | K | A | -2.8103 | |
| 225 | I | A | -1.4971 | |
| 226 | I | A | 0.0000 | |
| 227 | D | A | -3.0891 | |
| 228 | S | A | 0.0000 | |
| 229 | R | A | -2.8610 | |
| 230 | I | A | 0.0000 | |
| 231 | L | A | -0.4717 | |
| 232 | P | A | -0.8188 | |
| 233 | I | A | 0.0000 | |
| 234 | G | A | 0.0000 | |
| 235 | T | A | 0.0000 | |
| 236 | L | A | 0.0000 | |
| 237 | V | A | -0.8987 | |
| 238 | Q | A | -1.4093 | |
| 239 | D | A | -1.7994 | |
| 240 | P | A | -0.5777 | |
| 241 | V | A | 0.7519 | |
| 242 | A | A | 0.4548 | |
| 243 | S | A | 0.0022 | |
| 244 | T | A | -0.3407 | |
| 245 | G | A | -1.4779 | |
| 246 | E | A | -2.6530 | |
| 247 | E | A | -2.5337 | |
| 248 | S | A | 0.0000 | |
| 249 | M | A | -1.1393 | |
| 250 | E | A | -2.5790 | |
| 251 | I | A | 0.0000 | |
| 252 | M | A | -1.2005 | |
| 253 | Q | A | -1.8387 | |
| 254 | W | A | -1.5055 | |
| 255 | L | A | 0.0000 | |
| 256 | D | A | -2.7018 | |
| 257 | H | A | -2.2031 | |
| 258 | K | A | -2.5132 | |
| 259 | N | A | -2.8265 | |
| 260 | E | A | -3.0845 | |
| 261 | L | A | -1.3212 | |
| 262 | S | A | -1.1368 | |
| 263 | T | A | 0.0000 | |
| 264 | V | A | 0.0000 | |
| 265 | F | A | 0.0000 | |
| 266 | V | A | 0.0000 | |
| 267 | S | A | 0.0000 | |
| 268 | F | A | 0.0000 | |
| 269 | G | A | -0.3699 | |
| 270 | S | A | -0.5837 | |
| 271 | E | A | -0.9803 | |
| 272 | C | A | -0.1545 | |
| 273 | F | A | 0.4139 | |
| 274 | L | A | -0.3749 | |
| 275 | S | A | -1.4365 | |
| 276 | K | A | -2.8336 | |
| 277 | E | A | -3.2241 | |
| 278 | E | A | -2.0771 | |
| 279 | R | A | 0.0000 | |
| 280 | E | A | -2.3239 | |
| 281 | E | A | -2.0450 | |
| 282 | I | A | 0.0000 | |
| 283 | A | A | 0.0000 | |
| 284 | F | A | -0.3541 | |
| 285 | G | A | 0.0000 | |
| 286 | L | A | 0.0000 | |
| 287 | E | A | -0.3766 | |
| 288 | L | A | -0.3682 | |
| 289 | S | A | 0.0000 | |
| 290 | Q | A | -1.1539 | |
| 291 | V | A | -0.6646 | |
| 292 | N | A | -0.9912 | |
| 293 | F | A | 0.0000 | |
| 294 | I | A | 0.0000 | |
| 295 | W | A | 0.0000 | |
| 296 | V | A | 0.0000 | |
| 297 | V | A | 0.0000 | |
| 298 | R | A | -0.9999 | |
| 299 | F | A | -1.4448 | |
| 300 | P | A | -1.6901 | |
| 301 | K | A | -2.6840 | |
| 302 | G | A | -2.3601 | |
| 303 | E | A | -2.9460 | |
| 304 | N | A | -2.7228 | |
| 305 | Q | A | -2.6061 | |
| 306 | N | A | -2.7331 | |
| 307 | L | A | -2.1979 | |
| 308 | E | A | -2.9734 | |
| 309 | E | A | -3.2191 | |
| 310 | A | A | 0.0000 | |
| 311 | L | A | 0.0000 | |
| 312 | P | A | 0.0000 | |
| 313 | Q | A | -2.2805 | |
| 314 | G | A | -1.8624 | |
| 315 | F | A | 0.0000 | |
| 316 | L | A | -1.5113 | |
| 317 | E | A | -2.6883 | |
| 318 | R | A | -2.5642 | |
| 319 | V | A | 0.0000 | |
| 320 | G | A | -2.1674 | |
| 321 | D | A | -2.4324 | |
| 322 | R | A | -1.6261 | |
| 323 | G | A | -1.1274 | |
| 324 | M | A | -0.1163 | |
| 325 | V | A | -0.0711 | |
| 326 | V | A | -0.6058 | |
| 327 | E | A | -1.6730 | |
| 328 | G | A | -0.7722 | |
| 329 | W | A | -0.0530 | |
| 330 | A | A | -0.2896 | |
| 331 | P | A | 0.0000 | |
| 332 | Q | A | -0.3613 | |
| 333 | A | A | 0.0000 | |
| 334 | K | A | -0.7944 | |
| 335 | I | A | 0.0000 | |
| 336 | L | A | 0.0000 | |
| 337 | T | A | -0.8346 | |
| 338 | H | A | -1.4991 | |
| 339 | R | A | -2.6832 | |
| 340 | N | A | 0.0000 | |
| 341 | I | A | 0.0000 | |
| 342 | G | A | 0.0000 | |
| 343 | G | A | 0.0000 | |
| 344 | F | A | 0.0000 | |
| 345 | V | A | 0.0000 | |
| 346 | S | A | 0.0000 | |
| 347 | H | A | 0.0000 | |
| 348 | C | A | 0.0000 | |
| 349 | G | A | -0.1540 | |
| 350 | W | A | 0.0000 | |
| 351 | N | A | -0.5545 | |
| 352 | S | A | 0.0000 | |
| 353 | I | A | 0.0000 | |
| 354 | S | A | 0.0000 | |
| 355 | E | A | 0.0000 | |
| 356 | S | A | 0.0000 | |
| 357 | I | A | 0.0000 | |
| 358 | E | A | -1.1978 | |
| 359 | F | A | -0.6991 | |
| 360 | G | A | 0.0000 | |
| 361 | I | A | 0.0000 | |
| 362 | P | A | 0.0000 | |
| 363 | V | A | 0.0000 | |
| 364 | I | A | 0.0000 | |
| 365 | A | A | 0.0000 | |
| 366 | I | A | 0.0000 | |
| 367 | P | A | 0.0000 | |
| 368 | M | A | 0.0489 | |
| 369 | Q | A | -0.1292 | |
| 370 | L | A | 1.0257 | |
| 371 | D | A | 0.4066 | |
| 372 | Q | A | 0.0000 | |
| 373 | P | A | -0.0954 | |
| 374 | M | A | 0.0000 | |
| 375 | N | A | 0.0000 | |
| 376 | A | A | 0.0000 | |
| 377 | K | A | 0.0000 | |
| 378 | L | A | 0.0000 | |
| 379 | L | A | 0.0000 | |
| 380 | V | A | 0.8207 | |
| 381 | E | A | -0.0519 | |
| 382 | I | A | -0.0683 | |
| 383 | G | A | -0.2604 | |
| 384 | V | A | 0.0000 | |
| 385 | A | A | 0.0000 | |
| 386 | L | A | 0.5448 | |
| 387 | E | A | 0.5066 | |
| 388 | V | A | 0.0000 | |
| 389 | V | A | 0.6294 | |
| 390 | R | A | 0.0000 | |
| 391 | D | A | -1.6277 | |
| 392 | D | A | -3.0719 | |
| 393 | K | A | -2.9431 | |
| 394 | G | A | 0.0000 | |
| 395 | S | A | -1.3722 | |
| 396 | L | A | 0.0000 | |
| 397 | H | A | -1.6893 | |
| 398 | R | A | -1.9677 | |
| 399 | E | A | -2.5620 | |
| 400 | E | A | -1.7838 | |
| 401 | I | A | 0.0000 | |
| 402 | A | A | 0.0000 | |
| 403 | R | A | -2.4189 | |
| 404 | V | A | 0.0000 | |
| 405 | I | A | 0.0000 | |
| 406 | K | A | -1.9100 | |
| 407 | D | A | -1.8409 | |
| 408 | V | A | 0.0000 | |
| 409 | T | A | -0.9880 | |
| 410 | S | A | -1.3359 | |
| 411 | G | A | -2.0975 | |
| 412 | E | A | -2.8374 | |
| 413 | S | A | -2.4437 | |
| 414 | S | A | 0.0000 | |
| 415 | E | A | -3.1786 | |
| 416 | D | A | -3.2916 | |
| 417 | L | A | 0.0000 | |
| 418 | R | A | -2.0675 | |
| 419 | C | A | -1.8275 | |
| 420 | K | A | -2.3149 | |
| 421 | V | A | 0.0000 | |
| 422 | R | A | -2.9504 | |
| 423 | N | A | -2.5870 | |
| 424 | L | A | 0.0000 | |
| 425 | G | A | 0.0000 | |
| 426 | K | A | -3.2162 | |
| 427 | N | A | -2.6607 | |
| 428 | L | A | 0.0000 | |
| 429 | K | A | -2.1044 | |
| 430 | S | A | -1.6272 | |
| 431 | K | A | -2.1510 | |
| 432 | S | A | -1.0416 | |
| 433 | V | A | -0.0248 | |
| 434 | E | A | -1.7141 | |
| 435 | D | A | 0.0000 | |
| 436 | M | A | 0.0000 | |
| 437 | N | A | -1.5913 | |
| 438 | A | A | -1.2179 | |
| 439 | A | A | 0.0000 | |
| 440 | V | A | 0.0000 | |
| 441 | E | A | -2.5885 | |
| 442 | E | A | -1.9236 | |
| 443 | L | A | 0.0000 | |
| 444 | K | A | -1.9778 | |
| 445 | H | A | -2.1778 | |
| 446 | L | A | -1.3023 | |
| 447 | V | A | 0.0000 | |
| 448 | G | A | -1.0008 | |
| 449 | K | A | -1.7986 | |
| 450 | S | A | -1.5864 | |
| 451 | K | A | -0.8316 | |
| 452 | I | A | 0.2829 | |
| 453 | K | A | -1.7758 | |
| 454 | N | A | -1.6200 | |
| 455 | G | A | -0.4153 | |
| 456 | S | A | 0.0533 | |
| 457 | F | A | 1.2764 | |
| 458 | R | A | -0.0114 | |
| 459 | V | A | 1.6235 | |
| 460 | Q | A | 0.5432 | |
| 461 | L | A | 1.4499 | |
| 462 | I | A | 1.3236 | |
| 463 | D | A | -1.3760 | |
| 464 | E | A | -1.9525 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.8238 | 3.5977 | View | CSV | PDB |
| 4.5 | -0.9073 | 3.3666 | View | CSV | PDB |
| 5.0 | -1.0096 | 3.0735 | View | CSV | PDB |
| 5.5 | -1.1103 | 2.7518 | View | CSV | PDB |
| 6.0 | -1.1888 | 2.4273 | View | CSV | PDB |
| 6.5 | -1.231 | 2.1211 | View | CSV | PDB |
| 7.0 | -1.2376 | 2.1783 | View | CSV | PDB |
| 7.5 | -1.221 | 2.278 | View | CSV | PDB |
| 8.0 | -1.1922 | 2.3823 | View | CSV | PDB |
| 8.5 | -1.155 | 2.488 | View | CSV | PDB |
| 9.0 | -1.1082 | 2.5933 | 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