| 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] (00:00:00)
[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 partially or entirely disordered. Average 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 (00:05:13)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d48dc7550d5c28e/tmp/folded.pdb (00:05:13)
[INFO] Main: Simulation completed successfully. (00:07:07)
|
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 | 1.1483 | |
| 2 | A | A | 0.6058 | |
| 3 | M | A | 0.1817 | |
| 4 | R | A | -1.9716 | |
| 5 | S | A | -2.2685 | |
| 6 | D | A | -3.3603 | |
| 7 | K | A | -3.3867 | |
| 8 | H | A | -2.4665 | |
| 9 | S | A | -1.4913 | |
| 10 | T | A | -0.8682 | |
| 11 | S | A | -0.6571 | |
| 12 | S | A | -0.7335 | |
| 13 | G | A | -1.2087 | |
| 14 | A | A | -1.5917 | |
| 15 | N | A | -2.7086 | |
| 16 | K | A | -3.4599 | |
| 17 | E | A | -3.3134 | |
| 18 | A | A | -2.7404 | |
| 19 | K | A | -2.7273 | |
| 20 | Y | A | -1.3945 | |
| 21 | E | A | -2.6007 | |
| 22 | R | A | -2.7590 | |
| 23 | V | A | -1.2285 | |
| 24 | E | A | -2.7161 | |
| 25 | K | A | -2.5716 | |
| 26 | I | A | -1.1042 | |
| 27 | D | A | -2.3726 | |
| 28 | V | A | -0.6806 | |
| 29 | D | A | -2.4803 | |
| 30 | K | A | -2.5108 | |
| 31 | A | A | -1.4838 | |
| 32 | G | A | -1.7606 | |
| 33 | H | A | -1.7896 | |
| 34 | T | A | -1.1873 | |
| 35 | N | A | -1.9453 | |
| 36 | L | A | -0.7015 | |
| 37 | R | A | -2.8610 | |
| 38 | D | A | -3.0627 | |
| 39 | V | A | -1.3695 | |
| 40 | R | A | -3.8475 | |
| 41 | E | A | -4.4732 | |
| 42 | D | A | -4.7291 | |
| 43 | R | A | -4.8129 | |
| 44 | G | A | -3.5969 | |
| 45 | G | A | -2.9245 | |
| 46 | E | A | -3.2317 | |
| 47 | D | A | -2.5572 | |
| 48 | P | A | -1.2622 | |
| 49 | A | A | -0.4490 | |
| 50 | L | A | -0.5251 | |
| 51 | N | A | -1.1654 | |
| 52 | F | A | -1.3856 | |
| 53 | Q | A | -2.6570 | |
| 54 | D | A | -3.3478 | |
| 55 | K | A | -3.2139 | |
| 56 | R | A | -2.3179 | |
| 57 | P | A | -1.0924 | |
| 58 | A | A | -0.1854 | |
| 59 | G | A | 0.4759 | |
| 60 | L | A | 1.8036 | |
| 61 | V | A | 2.1832 | |
| 62 | P | A | 0.4922 | |
| 63 | G | A | 0.1203 | |
| 64 | A | A | 0.9573 | |
| 65 | A | A | 1.1003 | |
| 66 | V | A | 1.7573 | |
| 67 | G | A | 1.3900 | |
| 68 | M | A | 2.2141 | |
| 69 | I | A | 2.3613 | |
| 70 | P | A | 0.5353 | |
| 71 | T | A | -0.1628 | |
| 72 | Q | A | -1.4659 | |
| 73 | S | A | -1.5007 | |
| 74 | S | A | -1.8173 | |
| 75 | E | A | -2.4317 | |
| 76 | T | A | -1.6817 | |
| 77 | E | A | -2.0281 | |
| 78 | V | A | -0.3225 | |
| 79 | R | A | -1.5799 | |
| 80 | S | A | -0.9067 | |
| 81 | A | A | -0.4641 | |
| 82 | S | A | -0.0108 | |
| 83 | S | A | 0.3828 | |
| 84 | L | A | 1.1903 | |
| 85 | S | A | 0.3783 | |
| 86 | S | A | -0.6592 | |
| 87 | G | A | -1.3715 | |
| 88 | R | A | -2.1355 | |
| 89 | A | A | -1.4867 | |
| 90 | S | A | -1.7199 | |
| 91 | D | A | -2.2393 | |
| 92 | Q | A | -1.5009 | |
| 93 | Y | A | 0.2885 | |
| 94 | A | A | -0.1391 | |
| 95 | G | A | -1.1744 | |
| 96 | R | A | -2.1621 | |
| 97 | T | A | -1.3143 | |
| 98 | S | A | -0.5257 | |
| 99 | S | A | 0.1079 | |
| 100 | M | A | 0.6461 | |
| 101 | S | A | -0.1190 | |
| 102 | S | A | -0.5890 | |
| 103 | H | A | -1.1696 | |
| 104 | T | A | -0.8060 | |
| 105 | S | A | -0.7573 | |
| 106 | G | A | -0.8442 | |
| 107 | S | A | -0.4253 | |
| 108 | S | A | -0.1037 | |
| 109 | T | A | 0.4852 | |
| 110 | V | A | 1.2717 | |
| 111 | G | A | -0.0079 | |
| 112 | S | A | -0.6558 | |
| 113 | H | A | -1.3499 | |
| 114 | T | A | -1.2936 | |
| 115 | H | A | -1.3496 | |
| 116 | G | A | -0.9039 | |
| 117 | S | A | -0.3269 | |
| 118 | I | A | 0.3324 | |
| 119 | R | A | -1.9834 | |
| 120 | H | A | -2.3438 | |
| 121 | D | A | -2.6607 | |
| 122 | S | A | -1.4778 | |
| 123 | A | A | -0.6492 | |
| 124 | S | A | -0.3719 | |
| 125 | M | A | 0.0217 | |
| 126 | D | A | -1.5356 | |
| 127 | S | A | -0.7605 | |
| 128 | G | A | -0.0859 | |
| 129 | V | A | 1.4781 | |
| 130 | A | A | 0.6035 | |
| 131 | S | A | -0.1435 | |
| 132 | G | A | -0.8251 | |
| 133 | G | A | -0.8127 | |
| 134 | A | A | -0.3244 | |
| 135 | G | A | -0.2418 | |
| 136 | A | A | 0.5145 | |
| 137 | Y | A | 1.3198 | |
| 138 | S | A | 0.4608 | |
| 139 | Y | A | 0.4669 | |
| 140 | Q | A | -1.5943 | |
| 141 | R | A | -2.4169 | |
| 142 | T | A | -1.5465 | |
| 143 | E | A | -1.6954 | |
| 144 | V | A | 0.5470 | |
| 145 | T | A | 0.1204 | |
| 146 | S | A | -0.1267 | |
| 147 | T | A | -0.2039 | |
| 148 | S | A | -0.5911 | |
| 149 | G | A | -0.7177 | |
| 150 | A | A | -0.7853 | |
| 151 | G | A | -1.0038 | |
| 152 | P | A | -0.9914 | |
| 153 | R | A | -1.2358 | |
| 154 | L | A | 1.0216 | |
| 155 | G | A | 0.5585 | |
| 156 | G | A | 0.2916 | |
| 157 | L | A | 0.6021 | |
| 158 | Q | A | -0.9731 | |
| 159 | R | A | -1.0036 | |
| 160 | T | A | -0.2346 | |
| 161 | V | A | 0.0000 | |
| 162 | I | A | 1.2575 | |
| 163 | V | A | 0.2130 | |
| 164 | P | A | -0.0465 | |
| 165 | P | A | -0.5354 | |
| 166 | G | A | -0.9220 | |
| 167 | P | A | -0.7272 | |
| 168 | H | A | -0.9667 | |
| 169 | S | A | -0.8006 | |
| 170 | Q | A | -0.6329 | |
| 171 | I | A | 1.0461 | |
| 172 | H | A | -0.8879 | |
| 173 | E | A | -1.8675 | |
| 174 | Q | A | -2.3759 | |
| 175 | T | A | -1.1530 | |
| 176 | D | A | -0.8866 | |
| 177 | I | A | 1.1794 | |
| 178 | I | A | 0.0094 | |
| 179 | R | A | -2.1254 | |
| 180 | H | A | -2.1416 | |
| 181 | K | A | -2.5744 | |
| 182 | T | A | -1.4741 | |
| 183 | A | A | -0.7809 | |
| 184 | T | A | -1.1442 | |
| 185 | Q | A | -1.7966 | |
| 186 | S | A | -1.8356 | |
| 187 | E | A | -2.4069 | |
| 188 | T | A | -1.0986 | |
| 189 | H | A | -0.6032 | |
| 190 | M | A | 1.1982 | |
| 191 | I | A | 2.2085 | |
| 192 | Q | A | 0.7876 | |
| 193 | V | A | 1.8664 | |
| 194 | P | A | 1.1679 | |
| 195 | V | A | 2.2997 | |
| 196 | T | A | 1.3443 | |
| 197 | T | A | 1.1971 | |
| 198 | F | A | 1.8357 | |
| 199 | G | A | 0.1672 | |
| 200 | S | A | -0.4032 | |
| 201 | T | A | -0.8172 | |
| 202 | N | A | -2.2823 | |
| 203 | M | A | -1.1911 | |
| 204 | E | A | -1.1687 | |
| 205 | S | A | 0.1352 | |
| 206 | V | A | 1.4092 | |
| 207 | R | A | 0.0073 | |
| 208 | T | A | -0.4882 | |
| 209 | G | A | -0.9207 | |
| 210 | Y | A | 0.7857 | |
| 211 | T | A | 0.8048 | |
| 212 | V | A | 1.3517 | |
| 213 | T | A | -0.6785 | |
| 214 | E | A | -2.4277 | |
| 215 | D | A | -2.5694 | |
| 216 | K | A | -2.3709 | |
| 217 | P | A | -0.7666 | |
| 218 | L | A | 0.0368 | |
| 219 | T | A | -0.1409 | |
| 220 | I | A | -0.0346 | |
| 221 | A | A | 0.0359 | |
| 222 | A | A | 0.5609 | |
| 223 | P | A | 1.2335 | |
| 224 | V | A | 2.4150 | |
| 225 | L | A | 2.1545 | |
| 226 | A | A | 1.1371 | |
| 227 | Q | A | 0.0517 | |
| 228 | P | A | 0.1091 | |
| 229 | I | A | 0.9333 | |
| 230 | H | A | -0.9986 | |
| 231 | T | A | -1.0378 | |
| 232 | R | A | -2.0789 | |
| 233 | L | A | -0.8670 | |
| 234 | D | A | -1.9379 | |
| 235 | V | A | -0.6098 | |
| 236 | Q | A | -1.0446 | |
| 237 | L | A | 0.3499 | |
| 238 | G | A | -0.3657 | |
| 239 | G | A | -0.7281 | |
| 240 | G | A | -0.7420 | |
| 241 | A | A | -0.2559 | |
| 242 | S | A | -0.8900 | |
| 243 | A | A | -0.7016 | |
| 244 | E | A | -1.9302 | |
| 245 | I | A | -0.5981 | |
| 246 | H | A | -1.7569 | |
| 247 | A | A | -0.7833 | |
| 248 | G | A | -0.6245 | |
| 249 | T | A | -0.0032 | |
| 250 | T | A | 0.2738 | |
| 251 | V | A | 1.3716 | |
| 252 | D | A | -0.1632 | |
| 253 | L | A | 0.9328 | |
| 254 | S | A | 0.1352 | |
| 255 | A | A | 0.1757 | |
| 256 | I | A | 1.1955 | |
| 257 | Q | A | -0.1966 | |
| 258 | G | A | -0.7912 | |
| 259 | Q | A | -1.6639 | |
| 260 | D | A | -1.8946 | |
| 261 | L | A | -0.8304 | |
| 262 | G | A | -1.4074 | |
| 263 | P | A | -1.6075 | |
| 264 | E | A | -2.7857 | |
| 265 | E | A | -2.6183 | |
| 266 | Y | A | -1.7492 | |
| 267 | A | A | -2.0326 | |
| 268 | R | A | -3.2094 | |
| 269 | Y | A | -1.8152 | |
| 270 | R | A | -2.3951 | |
| 271 | A | A | -1.9914 | |
| 272 | K | A | -2.1145 | |
| 273 | V | A | -1.1636 | |
| 274 | E | A | -2.7058 | |
| 275 | A | A | -1.9318 | |
| 276 | L | A | -1.3706 | |
| 277 | A | A | -2.4798 | |
| 278 | R | A | -4.1390 | |
| 279 | E | A | -4.3410 | |
| 280 | D | A | -4.2372 | |
| 281 | E | A | -3.5218 | |
| 282 | R | A | -4.0640 | |
| 283 | E | A | -3.9423 | |
| 284 | A | A | -2.5152 | |
| 285 | G | A | 0.0000 | |
| 286 | L | A | -1.7047 | |
| 287 | R | A | -2.4381 | |
| 288 | A | A | -1.4486 | |
| 289 | A | A | -1.3777 | |
| 290 | E | A | -1.9925 | |
| 291 | Y | A | -1.0668 | |
| 292 | R | A | -2.3723 | |
| 293 | T | A | -2.5310 | |
| 294 | E | A | -3.0815 | |
| 295 | V | A | -1.9402 | |
| 296 | E | A | -2.3570 | |
| 297 | R | A | -3.4050 | |
| 298 | D | A | -3.0484 | |
| 299 | A | A | -1.3853 | |
| 300 | E | A | -1.0979 | |
| 301 | T | A | -0.4668 | |
| 302 | I | A | 0.7428 | |
| 303 | R | A | 0.1204 | |
| 304 | Q | A | -0.2653 | |
| 305 | I | A | 0.9250 | |
| 306 | L | A | 0.6326 | |
| 307 | E | A | -1.2245 | |
| 308 | R | A | -2.1213 | |
| 309 | Q | A | -2.5550 | |
| 310 | H | A | -2.1124 | |
| 311 | I | A | -2.1322 | |
| 312 | R | A | -3.2330 | |
| 313 | D | A | -2.9642 | |
| 314 | L | A | -1.8878 | |
| 315 | E | A | -2.0614 | |
| 316 | F | A | -0.6613 | |
| 317 | R | A | -1.8039 | |
| 318 | R | A | -1.6507 | |
| 319 | E | A | -1.5591 | |
| 320 | M | A | -0.2421 | |
| 321 | I | A | 0.3382 | |
| 322 | E | A | -1.2986 | |
| 323 | H | A | -2.0824 | |
| 324 | Q | A | -2.0107 | |
| 325 | V | A | -1.2994 | |
| 326 | D | A | -3.2089 | |
| 327 | R | A | -4.2963 | |
| 328 | Q | A | -3.6595 | |
| 329 | E | A | -3.9510 | |
| 330 | R | A | -4.4694 | |
| 331 | E | A | -3.8800 | |
| 332 | I | A | -1.9046 | |
| 333 | Q | A | -2.7307 | |
| 334 | L | A | -1.6816 | |
| 335 | E | A | -2.2312 | |
| 336 | A | A | -1.3803 | |
| 337 | E | A | -1.5690 | |
| 338 | Y | A | -0.3381 | |
| 339 | A | A | -0.2598 | |
| 340 | M | A | -0.1800 | |
| 341 | R | A | -1.8149 | |
| 342 | A | A | -0.7039 | |
| 343 | L | A | -0.4059 | |
| 344 | E | A | -2.1969 | |
| 345 | M | A | -1.5090 | |
| 346 | E | A | -2.9031 | |
| 347 | R | A | -3.5651 | |
| 348 | Q | A | -2.9842 | |
| 349 | A | A | -2.3949 | |
| 350 | A | A | -2.4183 | |
| 351 | R | A | -3.1447 | |
| 352 | K | A | -3.3808 | |
| 353 | A | A | -1.6037 | |
| 354 | L | A | -1.0557 | |
| 355 | E | A | -2.8200 | |
| 356 | T | A | -1.9168 | |
| 357 | A | A | -1.7534 | |
| 358 | K | A | -2.7046 | |
| 359 | A | A | -1.6902 | |
| 360 | Q | A | -1.8374 | |
| 361 | T | A | -1.0716 | |
| 362 | H | A | -1.0426 | |
| 363 | V | A | 0.3689 | |
| 364 | D | A | -1.0933 | |
| 365 | V | A | 0.1559 | |
| 366 | R | A | -1.0142 | |
| 367 | V | A | 0.0575 | |
| 368 | D | A | -1.0138 | |
| 369 | T | A | -0.1776 | |
| 370 | A | A | 0.5040 | |
| 371 | I | A | 1.5854 | |
| 372 | G | A | 0.4978 | |
| 373 | T | A | -0.2525 | |
| 374 | T | A | 0.0944 | |
| 375 | I | A | -0.0630 | |
| 376 | S | A | -0.7867 | |
| 377 | K | A | -1.7691 | |
| 378 | G | A | -0.6369 | |
| 379 | A | A | 0.1405 | |
| 380 | I | A | 1.6234 | |
| 381 | S | A | 0.3132 | |
| 382 | T | A | -0.1276 | |
| 383 | S | A | -0.7870 | |
| 384 | A | A | -1.6762 | |
| 385 | E | A | -3.2062 | |
| 386 | K | A | -3.4871 | |
| 387 | K | A | -3.1869 | |
| 388 | S | A | -2.0084 | |
| 389 | T | A | -1.0735 | |
| 390 | S | A | -0.6714 | |
| 391 | Q | A | -0.6487 | |
| 392 | V | A | 0.8225 | |
| 393 | G | A | -0.1133 | |
| 394 | P | A | -0.0297 | |
| 395 | T | A | 0.3889 | |
| 396 | T | A | 0.5811 | |
| 397 | V | A | 1.5888 | |
| 398 | T | A | 0.4432 | |
| 399 | S | A | -0.2716 | |
| 400 | T | A | -0.6274 | |
| 401 | K | A | -1.3681 | |
| 402 | T | A | -0.3105 | |
| 403 | V | A | 0.5405 | |
| 404 | T | A | -0.8196 | |
| 405 | E | A | -2.3647 | |
| 406 | R | A | -2.7142 | |
| 407 | S | A | -1.7279 | |
| 408 | S | A | -1.0785 | |
| 409 | T | A | -0.6975 | |
| 410 | A | A | -0.4249 | |
| 411 | S | A | -0.6281 | |
| 412 | R | A | -0.9584 | |
| 413 | I | A | 1.0657 |
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 | -0.9697 | 4.6161 | View | CSV | PDB |
| 4.5 | -1.0975 | 4.6161 | View | CSV | PDB |
| 5.0 | -1.2562 | 4.6161 | View | CSV | PDB |
| 5.5 | -1.4167 | 4.6161 | View | CSV | PDB |
| 6.0 | -1.5514 | 4.6161 | View | CSV | PDB |
| 6.5 | -1.6438 | 4.6161 | View | CSV | PDB |
| 7.0 | -1.6954 | 4.6161 | View | CSV | PDB |
| 7.5 | -1.7202 | 4.6161 | View | CSV | PDB |
| 8.0 | -1.7299 | 4.6161 | View | CSV | PDB |
| 8.5 | -1.7277 | 4.6161 | View | CSV | PDB |
| 9.0 | -1.7118 | 4.6161 | 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