| Chain sequence(s) |
A: MAMRSDKHSTSSGANKEAKYERVEKIDVDKAGHTNLRDVREDRGGEDPALNFQDKRPAGLVPGAAVGMIPTQSSETEVRSASSLSSGRASDQYAGRTSSMSSHTSGSSTVGSHTHGSIRHDSASMDSGVASGGAGAYSYQRTEVTSTSGAGPRLGGLQRTVIVPPGPHSQIHEQTDIIRHKTATQSETHMIQVPVTTFGSTNMESVRTGYTVTEDKPLTIAAPVLAQPIHTRLDVQLGGGASAEIHAGTTVDLSAIQGQDLGPEEYARYRAKVEALAREDEREAGLRAAEYRTEVERDAETIRQILERQHIRDLEFRREMIEHQVDRQEREIQLEAEYAMRALEMERQAARKALETAKAQTHVDVRVDTAIGTTISKGAISTSAEKKSTSQVGPTTVTSTKTVTERSSTASRI
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 (00:04:27)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fde443c06cbe811/tmp/folded.pdb (00:04:27)
[INFO] Main: Simulation completed successfully. (00:06:17)
|
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 | 1.1311 | |
| 2 | A | A | 0.5916 | |
| 3 | M | A | 0.1691 | |
| 4 | R | A | -1.9785 | |
| 5 | S | A | -2.2590 | |
| 6 | D | A | -3.3657 | |
| 7 | K | A | -3.3933 | |
| 8 | H | A | -2.4744 | |
| 9 | S | A | -1.5021 | |
| 10 | T | A | -0.8808 | |
| 11 | S | A | -0.6570 | |
| 12 | S | A | -0.7488 | |
| 13 | G | A | -1.1941 | |
| 14 | A | A | -1.6021 | |
| 15 | N | A | -2.7517 | |
| 16 | K | A | -3.4614 | |
| 17 | E | A | -3.2880 | |
| 18 | A | A | -2.1882 | |
| 19 | K | A | -2.4343 | |
| 20 | Y | A | -0.8865 | |
| 21 | E | A | -2.2023 | |
| 22 | R | A | -2.4249 | |
| 23 | V | A | -0.4752 | |
| 24 | E | A | -2.0770 | |
| 25 | K | A | -1.8341 | |
| 26 | I | A | -0.3168 | |
| 27 | D | A | -1.7832 | |
| 28 | V | A | -0.3516 | |
| 29 | D | A | -2.0047 | |
| 30 | K | A | -2.3052 | |
| 31 | A | A | -1.3308 | |
| 32 | G | A | -1.6068 | |
| 33 | H | A | -1.7376 | |
| 34 | T | A | -0.9063 | |
| 35 | N | A | -1.6336 | |
| 36 | L | A | -0.4725 | |
| 37 | R | A | -2.5801 | |
| 38 | D | A | -2.2513 | |
| 39 | V | A | -1.6505 | |
| 40 | R | A | -3.7400 | |
| 41 | E | A | -4.5261 | |
| 42 | D | A | -4.0691 | |
| 43 | R | A | -4.0491 | |
| 44 | G | A | -3.0943 | |
| 45 | G | A | -2.7425 | |
| 46 | E | A | -3.0551 | |
| 47 | D | A | -2.3932 | |
| 48 | P | A | -1.4965 | |
| 49 | A | A | 0.0578 | |
| 50 | L | A | 0.7430 | |
| 51 | N | A | -1.7510 | |
| 52 | F | A | -1.3790 | |
| 53 | Q | A | -2.9794 | |
| 54 | D | A | -3.6644 | |
| 55 | K | A | -3.7151 | |
| 56 | R | A | -2.7567 | |
| 57 | P | A | -1.4194 | |
| 58 | A | A | -0.7436 | |
| 59 | G | A | -0.1445 | |
| 60 | L | A | 0.7655 | |
| 61 | V | A | 1.4285 | |
| 62 | P | A | 0.2632 | |
| 63 | G | A | 0.1726 | |
| 64 | A | A | 0.6706 | |
| 65 | A | A | 1.2511 | |
| 66 | V | A | 2.0693 | |
| 67 | G | A | 1.3881 | |
| 68 | M | A | 2.1641 | |
| 69 | I | A | 2.3314 | |
| 70 | P | A | 0.5547 | |
| 71 | T | A | -0.2105 | |
| 72 | Q | A | -1.4495 | |
| 73 | S | A | -1.4049 | |
| 74 | S | A | -1.7407 | |
| 75 | E | A | -2.4295 | |
| 76 | T | A | -1.6920 | |
| 77 | E | A | -2.0048 | |
| 78 | V | A | -0.3026 | |
| 79 | R | A | -1.5714 | |
| 80 | S | A | -0.9549 | |
| 81 | A | A | -0.5842 | |
| 82 | S | A | -0.0047 | |
| 83 | S | A | 0.3904 | |
| 84 | L | A | 1.1877 | |
| 85 | S | A | 0.0942 | |
| 86 | S | A | -0.5675 | |
| 87 | G | A | -1.3296 | |
| 88 | R | A | -2.1534 | |
| 89 | A | A | -1.4241 | |
| 90 | S | A | -1.6862 | |
| 91 | D | A | -2.2248 | |
| 92 | Q | A | -1.5110 | |
| 93 | Y | A | 0.2533 | |
| 94 | A | A | -0.2197 | |
| 95 | G | A | -1.1638 | |
| 96 | R | A | -2.1608 | |
| 97 | T | A | -1.2739 | |
| 98 | S | A | -0.6113 | |
| 99 | S | A | 0.1780 | |
| 100 | M | A | 0.6207 | |
| 101 | S | A | -0.0353 | |
| 102 | S | A | -0.6141 | |
| 103 | H | A | -1.1789 | |
| 104 | T | A | -0.8790 | |
| 105 | S | A | -0.8541 | |
| 106 | G | A | -0.8603 | |
| 107 | S | A | -0.6247 | |
| 108 | S | A | -0.1312 | |
| 109 | T | A | 0.5158 | |
| 110 | V | A | 1.2822 | |
| 111 | G | A | 0.1823 | |
| 112 | S | A | -0.6435 | |
| 113 | H | A | -1.3506 | |
| 114 | T | A | -1.2220 | |
| 115 | H | A | -1.3646 | |
| 116 | G | A | -0.8652 | |
| 117 | S | A | -0.2982 | |
| 118 | I | A | 0.3490 | |
| 119 | R | A | -1.9284 | |
| 120 | H | A | -2.3400 | |
| 121 | D | A | -2.6127 | |
| 122 | S | A | -1.5257 | |
| 123 | A | A | -0.3286 | |
| 124 | S | A | -0.0842 | |
| 125 | M | A | -0.0248 | |
| 126 | D | A | -1.4821 | |
| 127 | S | A | -0.6914 | |
| 128 | G | A | -0.0805 | |
| 129 | V | A | 1.4813 | |
| 130 | A | A | 0.6064 | |
| 131 | S | A | -0.1247 | |
| 132 | G | A | -0.7702 | |
| 133 | G | A | -0.8022 | |
| 134 | A | A | -0.3355 | |
| 135 | G | A | -0.1788 | |
| 136 | A | A | 0.5276 | |
| 137 | Y | A | 1.3373 | |
| 138 | S | A | 0.4880 | |
| 139 | Y | A | 0.4559 | |
| 140 | Q | A | -1.6088 | |
| 141 | R | A | -2.4216 | |
| 142 | T | A | -1.5484 | |
| 143 | E | A | -1.7114 | |
| 144 | V | A | 0.5501 | |
| 145 | T | A | 0.1065 | |
| 146 | S | A | -0.1382 | |
| 147 | T | A | -0.2041 | |
| 148 | S | A | -0.5845 | |
| 149 | G | A | -0.6898 | |
| 150 | A | A | -0.6579 | |
| 151 | G | A | -0.8309 | |
| 152 | P | A | -1.0075 | |
| 153 | R | A | -1.4772 | |
| 154 | L | A | 0.3740 | |
| 155 | G | A | -0.2194 | |
| 156 | G | A | -0.3591 | |
| 157 | L | A | 0.3091 | |
| 158 | Q | A | -1.3457 | |
| 159 | R | A | -1.4289 | |
| 160 | T | A | 0.4738 | |
| 161 | V | A | 2.5243 | |
| 162 | I | A | 3.4048 | |
| 163 | V | A | 2.9453 | |
| 164 | P | A | 1.0372 | |
| 165 | P | A | -0.1212 | |
| 166 | G | A | -0.8423 | |
| 167 | P | A | -1.2665 | |
| 168 | H | A | -1.4207 | |
| 169 | S | A | -0.9227 | |
| 170 | Q | A | -1.0902 | |
| 171 | I | A | 0.1025 | |
| 172 | H | A | -1.5961 | |
| 173 | E | A | -2.6962 | |
| 174 | Q | A | -2.3886 | |
| 175 | T | A | -1.3629 | |
| 176 | D | A | -1.0417 | |
| 177 | I | A | 1.3753 | |
| 178 | I | A | 1.1818 | |
| 179 | R | A | -1.4491 | |
| 180 | H | A | -1.9851 | |
| 181 | K | A | -2.4394 | |
| 182 | T | A | -1.2980 | |
| 183 | A | A | -0.7302 | |
| 184 | T | A | -0.7317 | |
| 185 | Q | A | -1.7262 | |
| 186 | S | A | -1.8124 | |
| 187 | E | A | -2.3557 | |
| 188 | T | A | -1.0068 | |
| 189 | H | A | -0.6089 | |
| 190 | M | A | 1.2278 | |
| 191 | I | A | 2.1316 | |
| 192 | Q | A | 0.9397 | |
| 193 | V | A | 2.1985 | |
| 194 | P | A | 1.3594 | |
| 195 | V | A | 2.1400 | |
| 196 | T | A | 1.3594 | |
| 197 | T | A | 1.1192 | |
| 198 | F | A | 1.7975 | |
| 199 | G | A | 0.2140 | |
| 200 | S | A | -0.1068 | |
| 201 | T | A | -0.5710 | |
| 202 | N | A | -1.3560 | |
| 203 | M | A | -0.3355 | |
| 204 | E | A | -1.4792 | |
| 205 | S | A | -0.6503 | |
| 206 | V | A | 0.3409 | |
| 207 | R | A | -1.2843 | |
| 208 | T | A | -0.4046 | |
| 209 | G | A | -0.0096 | |
| 210 | Y | A | 1.2701 | |
| 211 | T | A | 1.0754 | |
| 212 | V | A | 1.2953 | |
| 213 | T | A | -0.6904 | |
| 214 | E | A | -2.7734 | |
| 215 | D | A | -3.1568 | |
| 216 | K | A | -2.8075 | |
| 217 | P | A | -0.7873 | |
| 218 | L | A | 1.2774 | |
| 219 | T | A | 1.3978 | |
| 220 | I | A | 2.4144 | |
| 221 | A | A | 1.3979 | |
| 222 | A | A | 1.1956 | |
| 223 | P | A | 1.3452 | |
| 224 | V | A | 2.2982 | |
| 225 | L | A | 2.0702 | |
| 226 | A | A | 0.6383 | |
| 227 | Q | A | -0.2772 | |
| 228 | P | A | 0.1007 | |
| 229 | I | A | 0.9367 | |
| 230 | H | A | -0.7568 | |
| 231 | T | A | -0.9953 | |
| 232 | R | A | -1.7499 | |
| 233 | L | A | -0.4648 | |
| 234 | D | A | -1.6598 | |
| 235 | V | A | -0.6422 | |
| 236 | Q | A | -1.2844 | |
| 237 | L | A | -0.0264 | |
| 238 | G | A | -0.5708 | |
| 239 | G | A | -0.8243 | |
| 240 | G | A | -0.8243 | |
| 241 | A | A | -0.5850 | |
| 242 | S | A | -0.9463 | |
| 243 | A | A | -0.6327 | |
| 244 | E | A | -1.6141 | |
| 245 | I | A | 0.4034 | |
| 246 | H | A | -0.8199 | |
| 247 | A | A | -0.4474 | |
| 248 | G | A | -0.1762 | |
| 249 | T | A | -0.1689 | |
| 250 | T | A | 0.3770 | |
| 251 | V | A | 0.8826 | |
| 252 | D | A | -0.6717 | |
| 253 | L | A | -0.0243 | |
| 254 | S | A | -0.4230 | |
| 255 | A | A | -0.0377 | |
| 256 | I | A | 0.2615 | |
| 257 | Q | A | -1.1165 | |
| 258 | G | A | -1.4702 | |
| 259 | Q | A | -2.0786 | |
| 260 | D | A | -2.2570 | |
| 261 | L | A | -0.7634 | |
| 262 | G | A | -1.2238 | |
| 263 | P | A | -1.6085 | |
| 264 | E | A | -2.8920 | |
| 265 | E | A | -2.8100 | |
| 266 | Y | A | -2.1012 | |
| 267 | A | A | -2.3794 | |
| 268 | R | A | -3.5949 | |
| 269 | Y | A | -2.4539 | |
| 270 | R | A | -3.1882 | |
| 271 | A | A | -2.5063 | |
| 272 | K | A | -2.6861 | |
| 273 | V | A | -1.7427 | |
| 274 | E | A | -3.0078 | |
| 275 | A | A | -2.1839 | |
| 276 | L | A | -1.5673 | |
| 277 | A | A | -2.7996 | |
| 278 | R | A | -4.3355 | |
| 279 | E | A | -4.6596 | |
| 280 | D | A | -4.7019 | |
| 281 | E | A | -4.7293 | |
| 282 | R | A | -4.7540 | |
| 283 | E | A | -4.1052 | |
| 284 | A | A | -3.2285 | |
| 285 | G | A | -2.3491 | |
| 286 | L | A | -1.3691 | |
| 287 | R | A | -2.3346 | |
| 288 | A | A | -1.6340 | |
| 289 | A | A | -1.4778 | |
| 290 | E | A | -2.5680 | |
| 291 | Y | A | -1.5772 | |
| 292 | R | A | -3.0429 | |
| 293 | T | A | -3.2439 | |
| 294 | E | A | -3.8203 | |
| 295 | V | A | -2.7267 | |
| 296 | E | A | -4.1800 | |
| 297 | R | A | -4.6515 | |
| 298 | D | A | -4.1639 | |
| 299 | A | A | -3.1031 | |
| 300 | E | A | -3.7313 | |
| 301 | T | A | -2.1347 | |
| 302 | I | A | -0.8819 | |
| 303 | R | A | -2.6765 | |
| 304 | Q | A | -2.4501 | |
| 305 | I | A | -0.1908 | |
| 306 | L | A | -0.5204 | |
| 307 | E | A | -2.7344 | |
| 308 | R | A | -2.7136 | |
| 309 | Q | A | -2.6126 | |
| 310 | H | A | -2.2754 | |
| 311 | I | A | -1.6396 | |
| 312 | R | A | -3.1695 | |
| 313 | D | A | -3.2540 | |
| 314 | L | A | -2.3794 | |
| 315 | E | A | -2.9297 | |
| 316 | F | A | -1.3517 | |
| 317 | R | A | -2.5299 | |
| 318 | R | A | -3.5283 | |
| 319 | E | A | -2.9812 | |
| 320 | M | A | -1.1685 | |
| 321 | I | A | -0.7985 | |
| 322 | E | A | -2.8886 | |
| 323 | H | A | -3.1896 | |
| 324 | Q | A | -2.8960 | |
| 325 | V | A | -2.3958 | |
| 326 | D | A | -4.2509 | |
| 327 | R | A | -4.8794 | |
| 328 | Q | A | -4.1771 | |
| 329 | E | A | -4.5387 | |
| 330 | R | A | -4.8079 | |
| 331 | E | A | -4.0098 | |
| 332 | I | A | -1.7790 | |
| 333 | Q | A | -2.5113 | |
| 334 | L | A | -1.6701 | |
| 335 | E | A | -1.9767 | |
| 336 | A | A | -0.8789 | |
| 337 | E | A | -0.7673 | |
| 338 | Y | A | 0.2657 | |
| 339 | A | A | 0.0235 | |
| 340 | M | A | 0.1562 | |
| 341 | R | A | -1.2309 | |
| 342 | A | A | -0.5244 | |
| 343 | L | A | -0.5839 | |
| 344 | E | A | -1.7960 | |
| 345 | M | A | -1.2965 | |
| 346 | E | A | -2.8495 | |
| 347 | R | A | -3.3578 | |
| 348 | Q | A | -2.6953 | |
| 349 | A | A | -2.2820 | |
| 350 | A | A | -2.3309 | |
| 351 | R | A | -3.2969 | |
| 352 | K | A | -3.3661 | |
| 353 | A | A | -1.5559 | |
| 354 | L | A | -0.9730 | |
| 355 | E | A | -2.7168 | |
| 356 | T | A | -1.8776 | |
| 357 | A | A | -1.5210 | |
| 358 | K | A | -1.9221 | |
| 359 | A | A | -1.4679 | |
| 360 | Q | A | -1.6183 | |
| 361 | T | A | -1.5566 | |
| 362 | H | A | -1.1019 | |
| 363 | V | A | -0.1124 | |
| 364 | D | A | -1.3895 | |
| 365 | V | A | -0.3978 | |
| 366 | R | A | -0.9441 | |
| 367 | V | A | 0.3218 | |
| 368 | D | A | -0.8065 | |
| 369 | T | A | -0.4473 | |
| 370 | A | A | 0.2853 | |
| 371 | I | A | 1.4516 | |
| 372 | G | A | 0.4689 | |
| 373 | T | A | 0.5874 | |
| 374 | T | A | 0.9237 | |
| 375 | I | A | 1.5743 | |
| 376 | S | A | -0.1692 | |
| 377 | K | A | -1.3337 | |
| 378 | G | A | -0.6155 | |
| 379 | A | A | 0.3450 | |
| 380 | I | A | 1.5956 | |
| 381 | S | A | 0.6412 | |
| 382 | T | A | 0.0785 | |
| 383 | S | A | -0.7341 | |
| 384 | A | A | -1.6667 | |
| 385 | E | A | -3.1711 | |
| 386 | K | A | -3.4777 | |
| 387 | K | A | -3.1609 | |
| 388 | S | A | -1.9917 | |
| 389 | T | A | -1.0724 | |
| 390 | S | A | -0.6284 | |
| 391 | Q | A | -0.6095 | |
| 392 | V | A | 0.8819 | |
| 393 | G | A | 0.0245 | |
| 394 | P | A | 0.0485 | |
| 395 | T | A | 0.4623 | |
| 396 | T | A | 0.6008 | |
| 397 | V | A | 1.5828 | |
| 398 | T | A | 0.4386 | |
| 399 | S | A | -0.2504 | |
| 400 | T | A | -0.6012 | |
| 401 | K | A | -1.3530 | |
| 402 | T | A | -0.3186 | |
| 403 | V | A | 0.5100 | |
| 404 | T | A | -0.8424 | |
| 405 | E | A | -2.3591 | |
| 406 | R | A | -2.7075 | |
| 407 | S | A | -1.7285 | |
| 408 | S | A | -1.1017 | |
| 409 | T | A | -0.7024 | |
| 410 | A | A | -0.4243 | |
| 411 | S | A | -0.6377 | |
| 412 | R | A | -0.9548 | |
| 413 | I | A | 1.0643 |
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 | -1.0251 | 4.6247 | View | CSV | PDB |
| 4.5 | -1.154 | 4.6247 | View | CSV | PDB |
| 5.0 | -1.3202 | 4.6247 | View | CSV | PDB |
| 5.5 | -1.4947 | 4.6247 | View | CSV | PDB |
| 6.0 | -1.6475 | 4.6247 | View | CSV | PDB |
| 6.5 | -1.7601 | 4.6247 | View | CSV | PDB |
| 7.0 | -1.83 | 4.6247 | View | CSV | PDB |
| 7.5 | -1.8679 | 4.6247 | View | CSV | PDB |
| 8.0 | -1.886 | 4.6247 | View | CSV | PDB |
| 8.5 | -1.8897 | 4.6247 | View | CSV | PDB |
| 9.0 | -1.8785 | 4.6247 | 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