| Chain sequence(s) |
A: MASTHQSSTEPSSTGKSEETKKDASQGSGQDSKNVTVTKGTGSSATSAAIVKTGGSQGKDSSTTAGSSSTQGQKFSTTPTDPKTFSSDQKEKSKSPAKEVPSGGDSKSQGDTKSQSDAKSSGQSQGQSKDSGKSSSDSSKSHSVIGAVKDVVAGAKDVAGKAVEDAPSIMHTAVDAVKNAATTVKDVASSAASTVAEKVVDAYHSVVGDKTDDKKEGEHSGDKKDDSKAGSGSGQGGDNKKSEGETSGQAESSSGNEGAAPAKGRGRGRPPAAAKGVAKGAAKGAAASKGAKSGAESSKGGEQSSGDIEMADASSKGGSDQRDSAATVGEGGASGSEGGAKKGRGRGAGKKADAGDTSAEPPRRSSRLTSSGTGAGSAPAAAKGGAKRAASSSSTPSNAKKQATGGAGKAAATKATAAKSAASKAPQNGAGAKKKGGKAGGRKRK
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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:02:41)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d2e0589528b22c/tmp/folded.pdb (00:02:41)
[INFO] Main: Simulation completed successfully. (00:04:08)
|
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 | 1.0248 | |
| 2 | A | A | 0.3268 | |
| 3 | S | A | -0.2006 | |
| 4 | T | A | -0.8426 | |
| 5 | H | A | -1.7322 | |
| 6 | Q | A | -1.8543 | |
| 7 | S | A | -1.1732 | |
| 8 | S | A | -1.1283 | |
| 9 | T | A | -1.1720 | |
| 10 | E | A | -2.0883 | |
| 11 | P | A | -1.4298 | |
| 12 | S | A | -0.8505 | |
| 13 | S | A | -0.5058 | |
| 14 | T | A | -0.8151 | |
| 15 | G | A | -1.4484 | |
| 16 | K | A | -2.4425 | |
| 17 | S | A | -2.5477 | |
| 18 | E | A | -3.2238 | |
| 19 | E | A | -3.3984 | |
| 20 | T | A | -2.7036 | |
| 21 | K | A | -3.3366 | |
| 22 | K | A | -3.6395 | |
| 23 | D | A | -3.0258 | |
| 24 | A | A | -1.6679 | |
| 25 | S | A | -1.4563 | |
| 26 | Q | A | -1.6133 | |
| 27 | G | A | -1.4602 | |
| 28 | S | A | -1.3823 | |
| 29 | G | A | -1.9220 | |
| 30 | Q | A | -2.4541 | |
| 31 | D | A | -3.1218 | |
| 32 | S | A | -2.2987 | |
| 33 | K | A | -2.3907 | |
| 34 | N | A | -1.3094 | |
| 35 | V | A | 1.1317 | |
| 36 | T | A | 0.9069 | |
| 37 | V | A | 1.5461 | |
| 38 | T | A | 0.0475 | |
| 39 | K | A | -1.6352 | |
| 40 | G | A | -1.3695 | |
| 41 | T | A | -0.9828 | |
| 42 | G | A | -0.9550 | |
| 43 | S | A | -0.5462 | |
| 44 | S | A | -0.4038 | |
| 45 | A | A | -0.1708 | |
| 46 | T | A | -0.1660 | |
| 47 | S | A | 0.0387 | |
| 48 | A | A | 0.7184 | |
| 49 | A | A | 1.2810 | |
| 50 | I | A | 2.4431 | |
| 51 | V | A | 1.8796 | |
| 52 | K | A | -0.5012 | |
| 53 | T | A | -0.5743 | |
| 54 | G | A | -1.1098 | |
| 55 | G | A | -1.3607 | |
| 56 | S | A | -1.4426 | |
| 57 | Q | A | -2.0726 | |
| 58 | G | A | -2.3900 | |
| 59 | K | A | -3.1341 | |
| 60 | D | A | -2.8785 | |
| 61 | S | A | -1.7421 | |
| 62 | S | A | -0.7389 | |
| 63 | T | A | -0.2430 | |
| 64 | T | A | -0.2192 | |
| 65 | A | A | -0.2633 | |
| 66 | G | A | -0.6006 | |
| 67 | S | A | -0.5796 | |
| 68 | S | A | -0.5381 | |
| 69 | S | A | -0.7067 | |
| 70 | T | A | -0.9135 | |
| 71 | Q | A | -1.9537 | |
| 72 | G | A | -1.9064 | |
| 73 | Q | A | -2.0819 | |
| 74 | K | A | -1.6379 | |
| 75 | F | A | 0.6464 | |
| 76 | S | A | 0.0646 | |
| 77 | T | A | 0.0139 | |
| 78 | T | A | -0.2820 | |
| 79 | P | A | -0.8257 | |
| 80 | T | A | -1.3442 | |
| 81 | D | A | -2.4620 | |
| 82 | P | A | -1.7629 | |
| 83 | K | A | -1.8951 | |
| 84 | T | A | -0.2988 | |
| 85 | F | A | 1.1378 | |
| 86 | S | A | -0.0922 | |
| 87 | S | A | -1.1507 | |
| 88 | D | A | -2.9673 | |
| 89 | Q | A | -3.5800 | |
| 90 | K | A | -4.0517 | |
| 91 | E | A | -4.0305 | |
| 92 | K | A | -3.6708 | |
| 93 | S | A | -2.4448 | |
| 94 | K | A | -2.3575 | |
| 95 | S | A | -1.3703 | |
| 96 | P | A | -1.0932 | |
| 97 | A | A | -1.3523 | |
| 98 | K | A | -2.2380 | |
| 99 | E | A | -1.8478 | |
| 100 | V | A | 0.3130 | |
| 101 | P | A | 0.0478 | |
| 102 | S | A | -0.2814 | |
| 103 | G | A | -1.2870 | |
| 104 | G | A | -1.8311 | |
| 105 | D | A | -2.6211 | |
| 106 | S | A | -2.1230 | |
| 107 | K | A | -2.7081 | |
| 108 | S | A | -1.9745 | |
| 109 | Q | A | -2.3958 | |
| 110 | G | A | -2.3288 | |
| 111 | D | A | -2.8028 | |
| 112 | T | A | -2.1922 | |
| 113 | K | A | -2.6290 | |
| 114 | S | A | -2.0680 | |
| 115 | Q | A | -2.2489 | |
| 116 | S | A | -1.8860 | |
| 117 | D | A | -2.5736 | |
| 118 | A | A | -1.7489 | |
| 119 | K | A | -2.2837 | |
| 120 | S | A | -1.5176 | |
| 121 | S | A | -1.2204 | |
| 122 | G | A | -1.4473 | |
| 123 | Q | A | -1.8336 | |
| 124 | S | A | -1.5946 | |
| 125 | Q | A | -2.0737 | |
| 126 | G | A | -1.8167 | |
| 127 | Q | A | -2.1352 | |
| 128 | S | A | -2.1836 | |
| 129 | K | A | -3.0509 | |
| 130 | D | A | -2.9074 | |
| 131 | S | A | -2.1075 | |
| 132 | G | A | -2.0420 | |
| 133 | K | A | -2.1558 | |
| 134 | S | A | -1.5312 | |
| 135 | S | A | -1.3678 | |
| 136 | S | A | -1.5314 | |
| 137 | D | A | -2.3792 | |
| 138 | S | A | -1.8291 | |
| 139 | S | A | -1.8874 | |
| 140 | K | A | -2.5296 | |
| 141 | S | A | -1.4230 | |
| 142 | H | A | -0.9664 | |
| 143 | S | A | 0.4656 | |
| 144 | V | A | 2.1672 | |
| 145 | I | A | 2.2618 | |
| 146 | G | A | 0.5094 | |
| 147 | A | A | 0.6859 | |
| 148 | V | A | 1.5022 | |
| 149 | K | A | -0.6728 | |
| 150 | D | A | -1.0664 | |
| 151 | V | A | 1.0513 | |
| 152 | V | A | 0.3275 | |
| 153 | A | A | -0.8692 | |
| 154 | G | A | -0.7236 | |
| 155 | A | A | -0.2038 | |
| 156 | K | A | -1.8722 | |
| 157 | D | A | -2.2423 | |
| 158 | V | A | 0.2074 | |
| 159 | A | A | -0.2754 | |
| 160 | G | A | -1.7324 | |
| 161 | K | A | -2.3556 | |
| 162 | A | A | -0.8537 | |
| 163 | V | A | 0.1232 | |
| 164 | E | A | -2.3645 | |
| 165 | D | A | -2.2807 | |
| 166 | A | A | -0.7772 | |
| 167 | P | A | -0.4015 | |
| 168 | S | A | -0.3507 | |
| 169 | I | A | 0.0544 | |
| 170 | M | A | 0.3571 | |
| 171 | H | A | -0.6194 | |
| 172 | T | A | -0.4723 | |
| 173 | A | A | 0.0852 | |
| 174 | V | A | -0.1884 | |
| 175 | D | A | -1.9221 | |
| 176 | A | A | -0.5807 | |
| 177 | V | A | 0.1627 | |
| 178 | K | A | -1.8228 | |
| 179 | N | A | -1.9665 | |
| 180 | A | A | -0.5264 | |
| 181 | A | A | -1.0236 | |
| 182 | T | A | -1.3878 | |
| 183 | T | A | -0.9653 | |
| 184 | V | A | -0.0805 | |
| 185 | K | A | -2.0349 | |
| 186 | D | A | -1.9691 | |
| 187 | V | A | 0.0612 | |
| 188 | A | A | -0.4837 | |
| 189 | S | A | -0.7549 | |
| 190 | S | A | -0.3072 | |
| 191 | A | A | 0.2070 | |
| 192 | A | A | 0.0378 | |
| 193 | S | A | -0.0637 | |
| 194 | T | A | 0.0412 | |
| 195 | V | A | 1.0288 | |
| 196 | A | A | 0.1713 | |
| 197 | E | A | -1.4149 | |
| 198 | K | A | -1.2481 | |
| 199 | V | A | 1.1043 | |
| 200 | V | A | 0.6988 | |
| 201 | D | A | -1.1794 | |
| 202 | A | A | 0.2919 | |
| 203 | Y | A | 1.4919 | |
| 204 | H | A | -0.1439 | |
| 205 | S | A | 0.0259 | |
| 206 | V | A | 1.3721 | |
| 207 | V | A | 0.6870 | |
| 208 | G | A | -1.3438 | |
| 209 | D | A | -2.7912 | |
| 210 | K | A | -3.0991 | |
| 211 | T | A | -2.9209 | |
| 212 | D | A | -4.5366 | |
| 213 | D | A | -4.7831 | |
| 214 | K | A | -4.6146 | |
| 215 | K | A | -4.7287 | |
| 216 | E | A | -4.5983 | |
| 217 | G | A | -3.3335 | |
| 218 | E | A | -3.5087 | |
| 219 | H | A | -2.6868 | |
| 220 | S | A | -2.1554 | |
| 221 | G | A | -2.5850 | |
| 222 | D | A | -3.6475 | |
| 223 | K | A | -4.2443 | |
| 224 | K | A | -4.4287 | |
| 225 | D | A | -4.3892 | |
| 226 | D | A | -3.7878 | |
| 227 | S | A | -2.6018 | |
| 228 | K | A | -2.4456 | |
| 229 | A | A | -1.1451 | |
| 230 | G | A | -1.0251 | |
| 231 | S | A | -0.7470 | |
| 232 | G | A | -1.0331 | |
| 233 | S | A | -1.0480 | |
| 234 | G | A | -1.4444 | |
| 235 | Q | A | -1.8502 | |
| 236 | G | A | -1.9396 | |
| 237 | G | A | -2.2051 | |
| 238 | D | A | -3.1555 | |
| 239 | N | A | -3.4802 | |
| 240 | K | A | -3.6510 | |
| 241 | K | A | -3.3358 | |
| 242 | S | A | -2.4631 | |
| 243 | E | A | -2.9559 | |
| 244 | G | A | -2.3510 | |
| 245 | E | A | -2.5607 | |
| 246 | T | A | -1.3554 | |
| 247 | S | A | -1.1330 | |
| 248 | G | A | -1.1560 | |
| 249 | Q | A | -1.8448 | |
| 250 | A | A | -1.5963 | |
| 251 | E | A | -2.2133 | |
| 252 | S | A | -1.2446 | |
| 253 | S | A | -0.9745 | |
| 254 | S | A | -0.9063 | |
| 255 | G | A | -1.6527 | |
| 256 | N | A | -2.5302 | |
| 257 | E | A | -2.7451 | |
| 258 | G | A | -1.5733 | |
| 259 | A | A | -0.6049 | |
| 260 | A | A | -0.2900 | |
| 261 | P | A | -0.6346 | |
| 262 | A | A | -0.9737 | |
| 263 | K | A | -2.3969 | |
| 264 | G | A | -2.2959 | |
| 265 | R | A | -3.1429 | |
| 266 | G | A | -2.4646 | |
| 267 | R | A | -3.1544 | |
| 268 | G | A | -2.4103 | |
| 269 | R | A | -2.6722 | |
| 270 | P | A | -1.3525 | |
| 271 | P | A | -0.7682 | |
| 272 | A | A | -0.0810 | |
| 273 | A | A | -0.3333 | |
| 274 | A | A | -0.8901 | |
| 275 | K | A | -1.4801 | |
| 276 | G | A | -0.4135 | |
| 277 | V | A | 0.7980 | |
| 278 | A | A | -0.2045 | |
| 279 | K | A | -1.4683 | |
| 280 | G | A | -1.2223 | |
| 281 | A | A | -0.8938 | |
| 282 | A | A | -0.9660 | |
| 283 | K | A | -1.8698 | |
| 284 | G | A | -1.2289 | |
| 285 | A | A | -0.5168 | |
| 286 | A | A | -0.0330 | |
| 287 | A | A | -0.4059 | |
| 288 | S | A | -1.0738 | |
| 289 | K | A | -2.0036 | |
| 290 | G | A | -1.6444 | |
| 291 | A | A | -1.4296 | |
| 292 | K | A | -1.9722 | |
| 293 | S | A | -1.3373 | |
| 294 | G | A | -1.2751 | |
| 295 | A | A | -1.1970 | |
| 296 | E | A | -2.0509 | |
| 297 | S | A | -1.6192 | |
| 298 | S | A | -1.6300 | |
| 299 | K | A | -2.1713 | |
| 300 | G | A | -1.9948 | |
| 301 | G | A | -2.2824 | |
| 302 | E | A | -2.8031 | |
| 303 | Q | A | -2.4015 | |
| 304 | S | A | -1.4962 | |
| 305 | S | A | -1.0234 | |
| 306 | G | A | -1.3120 | |
| 307 | D | A | -1.4191 | |
| 308 | I | A | 0.3424 | |
| 309 | E | A | -0.9801 | |
| 310 | M | A | -0.0826 | |
| 311 | A | A | -0.5280 | |
| 312 | D | A | -1.7283 | |
| 313 | A | A | -1.0231 | |
| 314 | S | A | -1.2547 | |
| 315 | S | A | -1.5032 | |
| 316 | K | A | -2.1961 | |
| 317 | G | A | -1.8667 | |
| 318 | G | A | -1.6779 | |
| 319 | S | A | -1.7118 | |
| 320 | D | A | -3.0572 | |
| 321 | Q | A | -3.4448 | |
| 322 | R | A | -3.7630 | |
| 323 | D | A | -3.0634 | |
| 324 | S | A | -1.4568 | |
| 325 | A | A | -0.6642 | |
| 326 | A | A | 0.3931 | |
| 327 | T | A | 0.7587 | |
| 328 | V | A | 1.0680 | |
| 329 | G | A | -0.6602 | |
| 330 | E | A | -2.0169 | |
| 331 | G | A | -1.6192 | |
| 332 | G | A | -1.0919 | |
| 333 | A | A | -0.4626 | |
| 334 | S | A | -0.5936 | |
| 335 | G | A | -1.0287 | |
| 336 | S | A | -1.4877 | |
| 337 | E | A | -2.3559 | |
| 338 | G | A | -1.6706 | |
| 339 | G | A | -1.4081 | |
| 340 | A | A | -1.4743 | |
| 341 | K | A | -2.7814 | |
| 342 | K | A | -3.1928 | |
| 343 | G | A | -2.7101 | |
| 344 | R | A | -3.0611 | |
| 345 | G | A | -2.6063 | |
| 346 | R | A | -2.7162 | |
| 347 | G | A | -1.6996 | |
| 348 | A | A | -1.2164 | |
| 349 | G | A | -1.8034 | |
| 350 | K | A | -2.7330 | |
| 351 | K | A | -2.9841 | |
| 352 | A | A | -2.0360 | |
| 353 | D | A | -2.2131 | |
| 354 | A | A | -1.5095 | |
| 355 | G | A | -1.7854 | |
| 356 | D | A | -2.1045 | |
| 357 | T | A | -1.1255 | |
| 358 | S | A | -0.9694 | |
| 359 | A | A | -1.0050 | |
| 360 | E | A | -2.2462 | |
| 361 | P | A | -1.8513 | |
| 362 | P | A | -2.1675 | |
| 363 | R | A | -3.2245 | |
| 364 | R | A | -3.1846 | |
| 365 | S | A | -2.0551 | |
| 366 | S | A | -1.5422 | |
| 367 | R | A | -1.4730 | |
| 368 | L | A | 0.4775 | |
| 369 | T | A | 0.1047 | |
| 370 | S | A | -0.0644 | |
| 371 | S | A | -0.4109 | |
| 372 | G | A | -0.7495 | |
| 373 | T | A | -0.5822 | |
| 374 | G | A | -0.6669 | |
| 375 | A | A | -0.4909 | |
| 376 | G | A | -0.6444 | |
| 377 | S | A | -0.4874 | |
| 378 | A | A | -0.2721 | |
| 379 | P | A | -0.2284 | |
| 380 | A | A | -0.0068 | |
| 381 | A | A | -0.2835 | |
| 382 | A | A | -0.8065 | |
| 383 | K | A | -1.9868 | |
| 384 | G | A | -1.5241 | |
| 385 | G | A | -1.3950 | |
| 386 | A | A | -1.4650 | |
| 387 | K | A | -2.6712 | |
| 388 | R | A | -2.6443 | |
| 389 | A | A | -1.2156 | |
| 390 | A | A | -0.4510 | |
| 391 | S | A | -0.3151 | |
| 392 | S | A | -0.4657 | |
| 393 | S | A | -0.4933 | |
| 394 | S | A | -0.4436 | |
| 395 | T | A | -0.4002 | |
| 396 | P | A | -0.6997 | |
| 397 | S | A | -0.9562 | |
| 398 | N | A | -1.7709 | |
| 399 | A | A | -1.8656 | |
| 400 | K | A | -2.9887 | |
| 401 | K | A | -3.0956 | |
| 402 | Q | A | -2.3820 | |
| 403 | A | A | -1.0921 | |
| 404 | T | A | -0.6267 | |
| 405 | G | A | -0.6991 | |
| 406 | G | A | -0.7826 | |
| 407 | A | A | -0.8848 | |
| 408 | G | A | -1.3712 | |
| 409 | K | A | -1.8728 | |
| 410 | A | A | -0.9258 | |
| 411 | A | A | -0.2616 | |
| 412 | A | A | -0.3046 | |
| 413 | T | A | -0.8304 | |
| 414 | K | A | -1.7063 | |
| 415 | A | A | -0.8856 | |
| 416 | T | A | -0.5440 | |
| 417 | A | A | -0.3415 | |
| 418 | A | A | -0.8800 | |
| 419 | K | A | -1.7521 | |
| 420 | S | A | -0.9730 | |
| 421 | A | A | -0.4358 | |
| 422 | A | A | -0.4258 | |
| 423 | S | A | -1.0167 | |
| 424 | K | A | -1.9673 | |
| 425 | A | A | -1.3745 | |
| 426 | P | A | -1.5841 | |
| 427 | Q | A | -2.2116 | |
| 428 | N | A | -2.1646 | |
| 429 | G | A | -1.4436 | |
| 430 | A | A | -1.0571 | |
| 431 | G | A | -1.2530 | |
| 432 | A | A | -1.6428 | |
| 433 | K | A | -3.0188 | |
| 434 | K | A | -3.5335 | |
| 435 | K | A | -3.2609 | |
| 436 | G | A | -2.3116 | |
| 437 | G | A | -2.0651 | |
| 438 | K | A | -2.1638 | |
| 439 | A | A | -1.4756 | |
| 440 | G | A | -1.7777 | |
| 441 | G | A | -2.3985 | |
| 442 | R | A | -3.6896 | |
| 443 | K | A | -4.0823 | |
| 444 | R | A | -4.0371 | |
| 445 | K | A | -3.2117 |
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 | -1.3336 | 3.1146 | View | CSV | PDB |
| 4.5 | -1.4166 | 3.116 | View | CSV | PDB |
| 5.0 | -1.5124 | 3.1202 | View | CSV | PDB |
| 5.5 | -1.5972 | 3.1327 | View | CSV | PDB |
| 6.0 | -1.6454 | 3.165 | View | CSV | PDB |
| 6.5 | -1.6443 | 3.2309 | View | CSV | PDB |
| 7.0 | -1.6005 | 3.3302 | View | CSV | PDB |
| 7.5 | -1.5301 | 3.4495 | View | CSV | PDB |
| 8.0 | -1.4443 | 3.5768 | View | CSV | PDB |
| 8.5 | -1.346 | 3.7068 | View | CSV | PDB |
| 9.0 | -1.2323 | 3.8371 | 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