| Chain sequence(s) |
A: MASTIKEALSVVSEDQSLFECAYGTPHLAKTEMTASSSSDYGQTSKMSPRVPQQDWLSQPPARVTIKMECNPSQVNGSRNSPDECSVAKGGKMVGSPDTVGMNYGSYMEEKHMPPPNMTTNERRVIVPADPTLWSTDHVRQWLEWAVKEYGLPDVNILLFQNIDGKELCKMTKDDFQRLTPSYNADILLSHLHYLRETPLPHLTSDDVDKALQNSPRLMHARNTGGAAFIFPNTSVYPEATQRITTRPDLPYEPPRRSAWTGHGHPTPQSKAAQPSPSTVPKTEDQRPQLDPYQILGPTSSRLANPGSGQIQLWQFLLELLSDSSNSSCITWEGTNGEFKMTDPDEVARRWGERKSKPNMNYDKLSRALRYYYDKNIMTKVHGKRYAYKFDFHGIAQALQPHPPESSLYKYPSDLPYMGSYHAHPQKMNFVAPHPPALPVTSSSFFAAPNPYWNSPTGGIYPNTRLPTSHMPSHLGTYY
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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:44)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d5b08785199bd7e/tmp/folded.pdb (00:07:44)
[INFO] Main: Simulation completed successfully. (00:13:02)
|
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 | 1.2952 | |
| 2 | A | A | 0.3509 | |
| 3 | S | A | -0.2575 | |
| 4 | T | A | 0.0840 | |
| 5 | I | A | 0.9883 | |
| 6 | K | A | -1.0492 | |
| 7 | E | A | -0.9346 | |
| 8 | A | A | 0.7119 | |
| 9 | L | A | 1.7526 | |
| 10 | S | A | 0.8347 | |
| 11 | V | A | 1.5737 | |
| 12 | V | A | 1.7979 | |
| 13 | S | A | -0.1658 | |
| 14 | E | A | -2.2217 | |
| 15 | D | A | -2.5470 | |
| 16 | Q | A | -2.0967 | |
| 17 | S | A | -0.4945 | |
| 18 | L | A | 1.4722 | |
| 19 | F | A | 1.7835 | |
| 20 | E | A | -0.0345 | |
| 21 | C | A | 0.7982 | |
| 22 | A | A | 0.6978 | |
| 23 | Y | A | 1.0724 | |
| 24 | G | A | 0.1729 | |
| 25 | T | A | -0.3877 | |
| 26 | P | A | -0.5612 | |
| 27 | H | A | -0.2675 | |
| 28 | L | A | 0.6264 | |
| 29 | A | A | -0.2833 | |
| 30 | K | A | -1.7410 | |
| 31 | T | A | -1.5974 | |
| 32 | E | A | -1.6917 | |
| 33 | M | A | 0.1309 | |
| 34 | T | A | 0.1076 | |
| 35 | A | A | 0.0764 | |
| 36 | S | A | -0.3421 | |
| 37 | S | A | -0.4661 | |
| 38 | S | A | -0.8533 | |
| 39 | S | A | -1.0808 | |
| 40 | D | A | -1.4391 | |
| 41 | Y | A | -0.1119 | |
| 42 | G | A | -0.7011 | |
| 43 | Q | A | -1.2071 | |
| 44 | T | A | -1.2263 | |
| 45 | S | A | -1.0871 | |
| 46 | K | A | -1.2805 | |
| 47 | M | A | -0.0960 | |
| 48 | S | A | -0.6067 | |
| 49 | P | A | -0.6740 | |
| 50 | R | A | -1.3384 | |
| 51 | V | A | 0.2829 | |
| 52 | P | A | -0.6875 | |
| 53 | Q | A | -2.0722 | |
| 54 | Q | A | -2.2485 | |
| 55 | D | A | -1.6988 | |
| 56 | W | A | 0.7475 | |
| 57 | L | A | 1.3149 | |
| 58 | S | A | 0.1751 | |
| 59 | Q | A | -1.1307 | |
| 60 | P | A | -1.1690 | |
| 61 | P | A | -0.9916 | |
| 62 | A | A | -0.8000 | |
| 63 | R | A | -0.7792 | |
| 64 | V | A | 1.2197 | |
| 65 | T | A | 0.9569 | |
| 66 | I | A | 1.5772 | |
| 67 | K | A | -0.6591 | |
| 68 | M | A | -0.0645 | |
| 69 | E | A | -1.6071 | |
| 70 | C | A | -0.6091 | |
| 71 | N | A | -1.4347 | |
| 72 | P | A | -1.0318 | |
| 73 | S | A | -0.7855 | |
| 74 | Q | A | -0.6574 | |
| 75 | V | A | 0.3548 | |
| 76 | N | A | -0.9480 | |
| 77 | G | A | -1.1787 | |
| 78 | S | A | -1.8851 | |
| 79 | R | A | -2.7102 | |
| 80 | N | A | -2.3811 | |
| 81 | S | A | -1.6825 | |
| 82 | P | A | -1.8378 | |
| 83 | D | A | -2.6946 | |
| 84 | E | A | -2.4077 | |
| 85 | C | A | -0.2862 | |
| 86 | S | A | 0.7006 | |
| 87 | V | A | 1.5200 | |
| 88 | A | A | -0.0506 | |
| 89 | K | A | -1.6685 | |
| 90 | G | A | -1.8950 | |
| 91 | G | A | -1.6784 | |
| 92 | K | A | -1.0536 | |
| 93 | M | A | 0.8208 | |
| 94 | V | A | 1.6376 | |
| 95 | G | A | 0.4373 | |
| 96 | S | A | -0.5957 | |
| 97 | P | A | -1.3414 | |
| 98 | D | A | -1.6375 | |
| 99 | T | A | -0.2682 | |
| 100 | V | A | 1.2218 | |
| 101 | G | A | 0.3745 | |
| 102 | M | A | 0.8740 | |
| 103 | N | A | -0.1960 | |
| 104 | Y | A | 0.8328 | |
| 105 | G | A | 0.3772 | |
| 106 | S | A | 0.4753 | |
| 107 | Y | A | 1.0522 | |
| 108 | M | A | 0.0946 | |
| 109 | E | A | -2.3527 | |
| 110 | E | A | -3.1641 | |
| 111 | K | A | -3.1722 | |
| 112 | H | A | -2.1408 | |
| 113 | M | A | -0.3595 | |
| 114 | P | A | -0.6121 | |
| 115 | P | A | -0.5844 | |
| 116 | P | A | -0.6330 | |
| 117 | N | A | -1.0396 | |
| 118 | M | A | 0.0896 | |
| 119 | T | A | -0.6573 | |
| 120 | T | A | -1.6951 | |
| 121 | N | A | -2.8760 | |
| 122 | E | A | -3.7635 | |
| 123 | R | A | -3.6020 | |
| 124 | R | A | -2.7625 | |
| 125 | V | A | -0.3541 | |
| 126 | I | A | 1.5575 | |
| 127 | V | A | 0.8576 | |
| 128 | P | A | 0.5600 | |
| 129 | A | A | -0.1238 | |
| 130 | D | A | -0.8195 | |
| 131 | P | A | 0.0000 | |
| 132 | T | A | -0.9036 | |
| 133 | L | A | 0.7949 | |
| 134 | W | A | 0.0000 | |
| 135 | S | A | -0.9397 | |
| 136 | T | A | -2.1967 | |
| 137 | D | A | -2.0560 | |
| 138 | H | A | -0.5772 | |
| 139 | V | A | 0.0000 | |
| 140 | R | A | -1.4884 | |
| 141 | Q | A | -0.9082 | |
| 142 | W | A | 0.0000 | |
| 143 | L | A | 0.0000 | |
| 144 | E | A | -1.2337 | |
| 145 | W | A | -1.5910 | |
| 146 | A | A | 0.0000 | |
| 147 | V | A | -1.4653 | |
| 148 | K | A | -2.5771 | |
| 149 | E | A | -2.7239 | |
| 150 | Y | A | -1.2206 | |
| 151 | G | A | -1.6125 | |
| 152 | L | A | 0.0000 | |
| 153 | P | A | -1.2919 | |
| 154 | D | A | -2.0812 | |
| 155 | V | A | -0.7891 | |
| 156 | N | A | -0.5566 | |
| 157 | I | A | 0.3319 | |
| 158 | L | A | 1.1985 | |
| 159 | L | A | 0.7579 | |
| 160 | F | A | 0.0000 | |
| 161 | Q | A | -1.4800 | |
| 162 | N | A | -2.0111 | |
| 163 | I | A | -2.0031 | |
| 164 | D | A | -2.3254 | |
| 165 | G | A | 0.0000 | |
| 166 | K | A | -2.4071 | |
| 167 | E | A | -3.1479 | |
| 168 | L | A | 0.0000 | |
| 169 | C | A | -1.9205 | |
| 170 | K | A | -2.7626 | |
| 171 | M | A | -2.3246 | |
| 172 | T | A | -2.2680 | |
| 173 | K | A | -3.7582 | |
| 174 | D | A | -3.8623 | |
| 175 | D | A | -3.3123 | |
| 176 | F | A | 0.0000 | |
| 177 | Q | A | -3.3949 | |
| 178 | R | A | -3.1569 | |
| 179 | L | A | -1.0990 | |
| 180 | T | A | 0.0000 | |
| 181 | P | A | -1.0097 | |
| 182 | S | A | -0.9451 | |
| 183 | Y | A | 0.7646 | |
| 184 | N | A | 0.0000 | |
| 185 | A | A | 0.0000 | |
| 186 | D | A | -0.7777 | |
| 187 | I | A | 0.1195 | |
| 188 | L | A | 0.0000 | |
| 189 | L | A | 0.0000 | |
| 190 | S | A | -0.7819 | |
| 191 | H | A | 0.0000 | |
| 192 | L | A | 0.0000 | |
| 193 | H | A | -1.6209 | |
| 194 | Y | A | -1.0669 | |
| 195 | L | A | 0.0000 | |
| 196 | R | A | -2.5993 | |
| 197 | E | A | -2.5385 | |
| 198 | T | A | -1.4227 | |
| 199 | P | A | -1.0093 | |
| 200 | L | A | -0.1782 | |
| 201 | P | A | -0.3971 | |
| 202 | H | A | -0.1409 | |
| 203 | L | A | -0.4774 | |
| 204 | T | A | -0.9309 | |
| 205 | S | A | -1.5114 | |
| 206 | D | A | -2.7992 | |
| 207 | D | A | -2.2572 | |
| 208 | V | A | -1.9298 | |
| 209 | D | A | -3.4174 | |
| 210 | K | A | -3.5737 | |
| 211 | A | A | -2.1672 | |
| 212 | L | A | -1.9637 | |
| 213 | Q | A | -2.7631 | |
| 214 | N | A | -2.6102 | |
| 215 | S | A | -1.7478 | |
| 216 | P | A | -1.5420 | |
| 217 | R | A | -1.8284 | |
| 218 | L | A | -1.0732 | |
| 219 | M | A | -1.4407 | |
| 220 | H | A | -2.0843 | |
| 221 | A | A | -1.7243 | |
| 222 | R | A | -2.6230 | |
| 223 | N | A | -2.4912 | |
| 224 | T | A | -1.6547 | |
| 225 | G | A | -1.4448 | |
| 226 | G | A | -1.0172 | |
| 227 | A | A | 0.1128 | |
| 228 | A | A | 1.3277 | |
| 229 | F | A | 2.4164 | |
| 230 | I | A | 3.3643 | |
| 231 | F | A | 2.7422 | |
| 232 | P | A | 0.6318 | |
| 233 | N | A | -0.4839 | |
| 234 | T | A | 0.0079 | |
| 235 | S | A | 0.5580 | |
| 236 | V | A | 1.9058 | |
| 237 | Y | A | 1.5944 | |
| 238 | P | A | -0.0760 | |
| 239 | E | A | -1.5560 | |
| 240 | A | A | -1.0574 | |
| 241 | T | A | -1.4593 | |
| 242 | Q | A | -1.9835 | |
| 243 | R | A | -1.5113 | |
| 244 | I | A | 0.7550 | |
| 245 | T | A | -0.0239 | |
| 246 | T | A | -0.7754 | |
| 247 | R | A | -2.3540 | |
| 248 | P | A | -1.6947 | |
| 249 | D | A | -1.5699 | |
| 250 | L | A | 0.7537 | |
| 251 | P | A | 0.3875 | |
| 252 | Y | A | 0.5629 | |
| 253 | E | A | -1.4243 | |
| 254 | P | A | -1.3672 | |
| 255 | P | A | -2.0152 | |
| 256 | R | A | -2.9866 | |
| 257 | R | A | -2.9149 | |
| 258 | S | A | -1.3866 | |
| 259 | A | A | 0.2144 | |
| 260 | W | A | 1.0410 | |
| 261 | T | A | 0.1115 | |
| 262 | G | A | -0.8768 | |
| 263 | H | A | -1.7285 | |
| 264 | G | A | -1.6816 | |
| 265 | H | A | -1.6044 | |
| 266 | P | A | -0.9764 | |
| 267 | T | A | -0.7546 | |
| 268 | P | A | -0.9430 | |
| 269 | Q | A | -1.7924 | |
| 270 | S | A | -1.7120 | |
| 271 | K | A | -2.0032 | |
| 272 | A | A | -1.0524 | |
| 273 | A | A | -0.8696 | |
| 274 | Q | A | -1.3444 | |
| 275 | P | A | -1.0606 | |
| 276 | S | A | -0.7501 | |
| 277 | P | A | -0.3399 | |
| 278 | S | A | -0.0249 | |
| 279 | T | A | 0.3746 | |
| 280 | V | A | 1.1564 | |
| 281 | P | A | -0.4790 | |
| 282 | K | A | -2.2034 | |
| 283 | T | A | -2.2021 | |
| 284 | E | A | -3.7738 | |
| 285 | D | A | -4.0566 | |
| 286 | Q | A | -3.7515 | |
| 287 | R | A | -3.4564 | |
| 288 | P | A | -2.0202 | |
| 289 | Q | A | -1.7161 | |
| 290 | L | A | -0.1397 | |
| 291 | D | A | -1.3885 | |
| 292 | P | A | -0.5709 | |
| 293 | Y | A | -0.5276 | |
| 294 | Q | A | -0.9909 | |
| 295 | I | A | 0.0417 | |
| 296 | L | A | 0.0000 | |
| 297 | G | A | 0.0000 | |
| 298 | P | A | -0.4716 | |
| 299 | T | A | 0.0000 | |
| 300 | S | A | 0.0000 | |
| 301 | S | A | -0.7544 | |
| 302 | R | A | -0.9229 | |
| 303 | L | A | -0.1103 | |
| 304 | A | A | 0.0000 | |
| 305 | N | A | -1.8040 | |
| 306 | P | A | -1.3896 | |
| 307 | G | A | -1.5038 | |
| 308 | S | A | -1.5896 | |
| 309 | G | A | -1.9987 | |
| 310 | Q | A | -1.9868 | |
| 311 | I | A | 0.0000 | |
| 312 | Q | A | -1.3547 | |
| 313 | L | A | 0.0000 | |
| 314 | W | A | 0.0000 | |
| 315 | Q | A | 0.0000 | |
| 316 | F | A | 0.0000 | |
| 317 | L | A | 0.0000 | |
| 318 | L | A | 0.0000 | |
| 319 | E | A | -0.9020 | |
| 320 | L | A | 0.0000 | |
| 321 | L | A | 0.0000 | |
| 322 | S | A | -1.3044 | |
| 323 | D | A | -1.8879 | |
| 324 | S | A | -1.1467 | |
| 325 | S | A | -0.9713 | |
| 326 | N | A | -0.9277 | |
| 327 | S | A | -0.7636 | |
| 328 | S | A | -0.6309 | |
| 329 | C | A | 0.0000 | |
| 330 | I | A | 0.0000 | |
| 331 | T | A | -0.6541 | |
| 332 | W | A | -0.5064 | |
| 333 | E | A | -1.2032 | |
| 334 | G | A | -1.2151 | |
| 335 | T | A | -1.1506 | |
| 336 | N | A | -1.7612 | |
| 337 | G | A | 0.0000 | |
| 338 | E | A | -1.2108 | |
| 339 | F | A | 0.0000 | |
| 340 | K | A | -1.1275 | |
| 341 | M | A | 0.0000 | |
| 342 | T | A | -1.1026 | |
| 343 | D | A | -1.5826 | |
| 344 | P | A | -1.7984 | |
| 345 | D | A | -2.9388 | |
| 346 | E | A | -2.1615 | |
| 347 | V | A | 0.0000 | |
| 348 | A | A | 0.0000 | |
| 349 | R | A | -3.1569 | |
| 350 | R | A | -2.5048 | |
| 351 | W | A | 0.0000 | |
| 352 | G | A | 0.0000 | |
| 353 | E | A | -3.2949 | |
| 354 | R | A | -2.3823 | |
| 355 | K | A | -2.3678 | |
| 356 | S | A | -2.2548 | |
| 357 | K | A | -2.8723 | |
| 358 | P | A | -2.3605 | |
| 359 | N | A | -2.4605 | |
| 360 | M | A | -2.7851 | |
| 361 | N | A | -2.8156 | |
| 362 | Y | A | -2.4961 | |
| 363 | D | A | -3.2316 | |
| 364 | K | A | -3.1938 | |
| 365 | L | A | 0.0000 | |
| 366 | S | A | 0.0000 | |
| 367 | R | A | -2.7327 | |
| 368 | A | A | -1.3203 | |
| 369 | L | A | 0.0000 | |
| 370 | R | A | -1.6529 | |
| 371 | Y | A | -0.4601 | |
| 372 | Y | A | -1.2180 | |
| 373 | Y | A | -1.3936 | |
| 374 | D | A | -2.6216 | |
| 375 | K | A | -3.1448 | |
| 376 | N | A | -2.6450 | |
| 377 | I | A | 0.0000 | |
| 378 | M | A | 0.0000 | |
| 379 | T | A | -1.1544 | |
| 380 | K | A | -1.1586 | |
| 381 | V | A | -1.2614 | |
| 382 | H | A | -1.6989 | |
| 383 | G | A | -1.6292 | |
| 384 | K | A | -2.0625 | |
| 385 | R | A | -2.3536 | |
| 386 | Y | A | -1.1171 | |
| 387 | A | A | 0.0000 | |
| 388 | Y | A | 0.0000 | |
| 389 | K | A | -1.0122 | |
| 390 | F | A | 0.0000 | |
| 391 | D | A | -1.0554 | |
| 392 | F | A | -0.3667 | |
| 393 | H | A | -1.4379 | |
| 394 | G | A | 0.0000 | |
| 395 | I | A | 0.0000 | |
| 396 | A | A | -0.9847 | |
| 397 | Q | A | -2.1036 | |
| 398 | A | A | -1.3819 | |
| 399 | L | A | -0.6855 | |
| 400 | Q | A | -2.0167 | |
| 401 | P | A | -1.4940 | |
| 402 | H | A | -2.0272 | |
| 403 | P | A | -1.6259 | |
| 404 | P | A | -1.6407 | |
| 405 | E | A | -2.1159 | |
| 406 | S | A | -0.5230 | |
| 407 | S | A | 0.0336 | |
| 408 | L | A | 1.3619 | |
| 409 | Y | A | 1.4893 | |
| 410 | K | A | -0.0270 | |
| 411 | Y | A | 0.6888 | |
| 412 | P | A | -0.1953 | |
| 413 | S | A | -0.7397 | |
| 414 | D | A | -0.9615 | |
| 415 | L | A | 0.8560 | |
| 416 | P | A | 0.9271 | |
| 417 | Y | A | 1.6900 | |
| 418 | M | A | 1.6623 | |
| 419 | G | A | 0.4883 | |
| 420 | S | A | 0.4206 | |
| 421 | Y | A | 0.7384 | |
| 422 | H | A | -0.5879 | |
| 423 | A | A | -0.6848 | |
| 424 | H | A | -1.5507 | |
| 425 | P | A | -1.5409 | |
| 426 | Q | A | -2.1484 | |
| 427 | K | A | -2.0636 | |
| 428 | M | A | -0.2427 | |
| 429 | N | A | 0.2938 | |
| 430 | F | A | 2.3706 | |
| 431 | V | A | 2.4071 | |
| 432 | A | A | 1.1536 | |
| 433 | P | A | -0.3706 | |
| 434 | H | A | -1.2707 | |
| 435 | P | A | -0.8999 | |
| 436 | P | A | -0.1916 | |
| 437 | A | A | 0.6838 | |
| 438 | L | A | 1.7833 | |
| 439 | P | A | 1.3222 | |
| 440 | V | A | 1.9057 | |
| 441 | T | A | 0.5814 | |
| 442 | S | A | -0.0541 | |
| 443 | S | A | -0.0739 | |
| 444 | S | A | 0.9720 | |
| 445 | F | A | 2.7522 | |
| 446 | F | A | 2.8827 | |
| 447 | A | A | 1.2528 | |
| 448 | A | A | 0.0527 | |
| 449 | P | A | -0.8803 | |
| 450 | N | A | -1.0660 | |
| 451 | P | A | -0.0403 | |
| 452 | Y | A | 1.1272 | |
| 453 | W | A | 0.9653 | |
| 454 | N | A | -0.5280 | |
| 455 | S | A | -0.5356 | |
| 456 | P | A | -0.7921 | |
| 457 | T | A | -0.6033 | |
| 458 | G | A | -0.3962 | |
| 459 | G | A | 0.5251 | |
| 460 | I | A | 2.2664 | |
| 461 | Y | A | 1.7453 | |
| 462 | P | A | 0.2841 | |
| 463 | N | A | -1.5514 | |
| 464 | T | A | -1.3247 | |
| 465 | R | A | -1.4586 | |
| 466 | L | A | 0.4689 | |
| 467 | P | A | 0.1458 | |
| 468 | T | A | -0.2034 | |
| 469 | S | A | -0.5482 | |
| 470 | H | A | -0.6495 | |
| 471 | M | A | 0.3594 | |
| 472 | P | A | -0.2960 | |
| 473 | S | A | -0.3063 | |
| 474 | H | A | -0.5082 | |
| 475 | L | A | 0.9187 | |
| 476 | G | A | 0.3180 | |
| 477 | T | A | 1.0209 | |
| 478 | Y | A | 1.9657 | |
| 479 | Y | A | 1.9301 |
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 | -0.2759 | 6.9891 | View | CSV | PDB |
| 4.5 | -0.3443 | 6.9891 | View | CSV | PDB |
| 5.0 | -0.4253 | 6.9891 | View | CSV | PDB |
| 5.5 | -0.503 | 6.9891 | View | CSV | PDB |
| 6.0 | -0.5616 | 6.9891 | View | CSV | PDB |
| 6.5 | -0.595 | 6.9891 | View | CSV | PDB |
| 7.0 | -0.608 | 6.9891 | View | CSV | PDB |
| 7.5 | -0.6086 | 6.9891 | View | CSV | PDB |
| 8.0 | -0.6011 | 6.9891 | View | CSV | PDB |
| 8.5 | -0.5849 | 6.9891 | View | CSV | PDB |
| 9.0 | -0.5572 | 6.9891 | View | CSV | PDB |