| Chain sequence(s) |
A: MADMQNLVERLERAVGRLEAVSHTSDMHRGYADSPSKAGAAPYVQAFDSLLAGPVAEYLKISKEIGGDVQKHAEMVHTGLKLERALLVTASQCQQPAENKLSDLLAPISEQIKEVITFREKNRGSKLFNHLSAVSESIQALGWVAMAPKPGPYVKEMNDAAMFYTNRVLKEYKDVDKKHVDWVKAYLSIWTELQAYIKEFHTTGLAWSKTGPVAKELSGLPSGPSAGSCPPPPPPCPPPPPVSTISCSYESASRSSLFAQINQGESITHALKHVSDDMKTHKNPALKAQSGPVRSGPKPFSAPKPQTSPSPKRATKKEPAVLELEGKKWRVENQENVSNLVIEDTELKQVAYIYKCVNTTLQIKGKINSITVDNCKKLGLVFDDVVGIVEIINSKDVKVQVMGKVPTISINKTDGCHAYLSKNSLDCEIVSAKSSEMNVLIPTEGGDFNEFPVPEQFKTLWNGQKLVTTVTEIAG
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 |
| Mutated residues | YA31A,VA386A,TA459A,MA162A |
| Energy difference between WT (input) and mutated protein (by FoldX) | 2.3464 kcal/mol
CAUTION: Your mutation/s can destabilize the protein structure |
| 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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] FoldX: Building mutant model (00:06:58)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:19)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fbaf223f33dac59/tmp/folded.pdb (00:07:19)
[INFO] Main: Simulation completed successfully. (00:11:47)
|
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 | 0.4664 | |
| 2 | A | A | -0.4534 | |
| 3 | D | A | -1.3245 | |
| 4 | M | A | -0.2946 | |
| 5 | Q | A | -1.2991 | |
| 6 | N | A | -1.7565 | |
| 7 | L | A | -0.6342 | |
| 8 | V | A | -1.1578 | |
| 9 | E | A | -2.7536 | |
| 10 | R | A | -2.6561 | |
| 11 | L | A | -1.0519 | |
| 12 | E | A | -2.4970 | |
| 13 | R | A | -3.1812 | |
| 14 | A | A | -1.3187 | |
| 15 | V | A | -0.2511 | |
| 16 | G | A | -1.1441 | |
| 17 | R | A | -0.9653 | |
| 18 | L | A | 0.5610 | |
| 19 | E | A | -0.8572 | |
| 20 | A | A | -0.1136 | |
| 21 | V | A | 1.0031 | |
| 22 | S | A | -0.5375 | |
| 23 | H | A | -1.1322 | |
| 24 | T | A | -0.7458 | |
| 25 | S | A | -1.0000 | |
| 26 | D | A | -2.1723 | |
| 27 | M | A | -1.0133 | |
| 28 | H | A | -1.9991 | |
| 29 | R | A | -2.4813 | |
| 30 | G | A | -1.3873 | |
| 31 | A | A | -0.9013 | mutated: YA31A |
| 32 | A | A | -0.9530 | |
| 33 | D | A | -1.9411 | |
| 34 | S | A | -1.5302 | |
| 35 | P | A | -1.2601 | |
| 36 | S | A | -1.5367 | |
| 37 | K | A | -2.1428 | |
| 38 | A | A | -1.0833 | |
| 39 | G | A | -1.0817 | |
| 40 | A | A | -1.0370 | |
| 41 | A | A | -0.5228 | |
| 42 | P | A | -0.6187 | |
| 43 | Y | A | -0.5226 | |
| 44 | V | A | 0.0000 | |
| 45 | Q | A | -1.3769 | |
| 46 | A | A | -0.7323 | |
| 47 | F | A | 0.0000 | |
| 48 | D | A | -0.9758 | |
| 49 | S | A | -0.5581 | |
| 50 | L | A | 0.0000 | |
| 51 | L | A | -0.6717 | |
| 52 | A | A | -0.3783 | |
| 53 | G | A | -0.8069 | |
| 54 | P | A | -1.2228 | |
| 55 | V | A | 0.0000 | |
| 56 | A | A | -1.2584 | |
| 57 | E | A | -2.6504 | |
| 58 | Y | A | 0.0000 | |
| 59 | L | A | -2.4375 | |
| 60 | K | A | -3.1903 | |
| 61 | I | A | -2.4574 | |
| 62 | S | A | 0.0000 | |
| 63 | K | A | -3.8107 | |
| 64 | E | A | -3.0914 | |
| 65 | I | A | -1.8084 | |
| 66 | G | A | -2.0179 | |
| 67 | G | A | -1.7468 | |
| 68 | D | A | -1.7673 | |
| 69 | V | A | 0.0000 | |
| 70 | Q | A | -2.7682 | |
| 71 | K | A | -2.5623 | |
| 72 | H | A | 0.0000 | |
| 73 | A | A | 0.0000 | |
| 74 | E | A | -2.4434 | |
| 75 | M | A | -1.5766 | |
| 76 | V | A | 0.0000 | |
| 77 | H | A | -1.2375 | |
| 78 | T | A | -1.0161 | |
| 79 | G | A | 0.0000 | |
| 80 | L | A | 0.0000 | |
| 81 | K | A | -1.5091 | |
| 82 | L | A | -0.4223 | |
| 83 | E | A | 0.0000 | |
| 84 | R | A | -0.8619 | |
| 85 | A | A | -0.2230 | |
| 86 | L | A | 0.0000 | |
| 87 | L | A | 0.0000 | |
| 88 | V | A | 0.1797 | |
| 89 | T | A | -0.3082 | |
| 90 | A | A | 0.0000 | |
| 91 | S | A | -0.8095 | |
| 92 | Q | A | -1.5672 | |
| 93 | C | A | 0.0000 | |
| 94 | Q | A | -1.7797 | |
| 95 | Q | A | -1.7281 | |
| 96 | P | A | 0.0000 | |
| 97 | A | A | -1.7808 | |
| 98 | E | A | -2.9939 | |
| 99 | N | A | -2.9541 | |
| 100 | K | A | -2.8217 | |
| 101 | L | A | -2.0440 | |
| 102 | S | A | -1.9824 | |
| 103 | D | A | -2.5636 | |
| 104 | L | A | -1.1650 | |
| 105 | L | A | -0.6750 | |
| 106 | A | A | -1.0882 | |
| 107 | P | A | -1.1163 | |
| 108 | I | A | 0.0000 | |
| 109 | S | A | -1.9761 | |
| 110 | E | A | -2.9366 | |
| 111 | Q | A | -2.1373 | |
| 112 | I | A | -1.8871 | |
| 113 | K | A | -3.0527 | |
| 114 | E | A | -2.9519 | |
| 115 | V | A | 0.0000 | |
| 116 | I | A | -1.2708 | |
| 117 | T | A | -1.4950 | |
| 118 | F | A | -1.7167 | |
| 119 | R | A | -1.6066 | |
| 120 | E | A | -2.1412 | |
| 121 | K | A | -2.6226 | |
| 122 | N | A | -2.5269 | |
| 123 | R | A | -3.0410 | |
| 124 | G | A | -2.1318 | |
| 125 | S | A | -1.9835 | |
| 126 | K | A | -2.1182 | |
| 127 | L | A | 0.0000 | |
| 128 | F | A | -0.9792 | |
| 129 | N | A | -0.6495 | |
| 130 | H | A | 0.0000 | |
| 131 | L | A | 0.0000 | |
| 132 | S | A | 0.0000 | |
| 133 | A | A | 0.0000 | |
| 134 | V | A | 0.0000 | |
| 135 | S | A | 0.0000 | |
| 136 | E | A | -0.5623 | |
| 137 | S | A | 0.0000 | |
| 138 | I | A | 0.0000 | |
| 139 | Q | A | -1.0248 | |
| 140 | A | A | 0.0000 | |
| 141 | L | A | 0.0000 | |
| 142 | G | A | -0.1377 | |
| 143 | W | A | 0.0000 | |
| 144 | V | A | 0.0000 | |
| 145 | A | A | 0.0418 | |
| 146 | M | A | -0.0989 | |
| 147 | A | A | -0.5265 | |
| 148 | P | A | -0.9723 | |
| 149 | K | A | -1.8823 | |
| 150 | P | A | 0.0000 | |
| 151 | G | A | 0.0000 | |
| 152 | P | A | -1.5277 | |
| 153 | Y | A | -1.4156 | |
| 154 | V | A | 0.0000 | |
| 155 | K | A | -2.4078 | |
| 156 | E | A | -2.8186 | |
| 157 | M | A | -1.8208 | |
| 158 | N | A | -1.8902 | |
| 159 | D | A | -2.0502 | |
| 160 | A | A | -0.9470 | |
| 161 | A | A | 0.0000 | |
| 162 | A | A | 0.0990 | mutated: MA162A |
| 163 | F | A | 1.2006 | |
| 164 | Y | A | 0.2217 | |
| 165 | T | A | 0.0000 | |
| 166 | N | A | -1.1593 | |
| 167 | R | A | -2.1184 | |
| 168 | V | A | 0.0000 | |
| 169 | L | A | -2.6949 | |
| 170 | K | A | -3.3670 | |
| 171 | E | A | -3.0506 | |
| 172 | Y | A | -2.7300 | |
| 173 | K | A | -3.6617 | |
| 174 | D | A | -2.7763 | |
| 175 | V | A | -0.9239 | |
| 176 | D | A | -2.1991 | |
| 177 | K | A | -2.9450 | |
| 178 | K | A | -2.3397 | |
| 179 | H | A | 0.0000 | |
| 180 | V | A | 0.0000 | |
| 181 | D | A | -2.0935 | |
| 182 | W | A | 0.0000 | |
| 183 | V | A | 0.0000 | |
| 184 | K | A | -1.9903 | |
| 185 | A | A | 0.0000 | |
| 186 | Y | A | 0.0000 | |
| 187 | L | A | -0.7154 | |
| 188 | S | A | -1.0191 | |
| 189 | I | A | 0.0000 | |
| 190 | W | A | 0.0000 | |
| 191 | T | A | -0.8938 | |
| 192 | E | A | -1.3242 | |
| 193 | L | A | 0.0000 | |
| 194 | Q | A | -1.5085 | |
| 195 | A | A | -1.3067 | |
| 196 | Y | A | 0.0000 | |
| 197 | I | A | 0.0000 | |
| 198 | K | A | -2.3258 | |
| 199 | E | A | -2.0117 | |
| 200 | F | A | -0.6916 | |
| 201 | H | A | 0.0000 | |
| 202 | T | A | -1.3243 | |
| 203 | T | A | -0.8012 | |
| 204 | G | A | -0.4436 | |
| 205 | L | A | 0.1687 | |
| 206 | A | A | -0.1759 | |
| 207 | W | A | -0.8138 | |
| 208 | S | A | -1.5039 | |
| 209 | K | A | -2.2287 | |
| 210 | T | A | -1.5220 | |
| 211 | G | A | -1.3494 | |
| 212 | P | A | -0.9769 | |
| 213 | V | A | -0.9235 | |
| 214 | A | A | 0.0000 | |
| 215 | K | A | -1.6487 | |
| 216 | E | A | -1.2653 | |
| 217 | L | A | 0.5545 | |
| 218 | S | A | -0.1457 | |
| 219 | G | A | -0.0903 | |
| 220 | L | A | 1.0355 | |
| 221 | P | A | 0.2000 | |
| 222 | S | A | -0.3758 | |
| 223 | G | A | -0.6273 | |
| 224 | P | A | -0.6663 | |
| 225 | S | A | -0.5322 | |
| 226 | A | A | -0.3024 | |
| 227 | G | A | -0.4626 | |
| 228 | S | A | -0.1626 | |
| 229 | C | A | 0.3104 | |
| 230 | P | A | -0.2230 | |
| 231 | P | A | -0.4271 | |
| 232 | P | A | -0.5609 | |
| 233 | P | A | -0.5524 | |
| 234 | P | A | -0.4358 | |
| 235 | P | A | -0.2079 | |
| 236 | C | A | 0.2954 | |
| 237 | P | A | -0.2051 | |
| 238 | P | A | -0.4574 | |
| 239 | P | A | -0.3281 | |
| 240 | P | A | -0.1889 | |
| 241 | P | A | 0.3481 | |
| 242 | V | A | 1.4397 | |
| 243 | S | A | 0.9930 | |
| 244 | T | A | 1.1679 | |
| 245 | I | A | 1.9705 | |
| 246 | S | A | 1.2633 | |
| 247 | C | A | 1.0277 | |
| 248 | S | A | 0.2030 | |
| 249 | Y | A | 0.2848 | |
| 250 | E | A | -1.5996 | |
| 251 | S | A | -1.3134 | |
| 252 | A | A | -0.5327 | |
| 253 | S | A | -0.8789 | |
| 254 | R | A | -1.5693 | |
| 255 | S | A | -0.4127 | |
| 256 | S | A | 0.0306 | |
| 257 | L | A | 1.1203 | |
| 258 | F | A | 1.7162 | |
| 259 | A | A | 0.3463 | |
| 260 | Q | A | -0.0291 | |
| 261 | I | A | 1.5198 | |
| 262 | N | A | -0.7142 | |
| 263 | Q | A | -1.5022 | |
| 264 | G | A | -1.8249 | |
| 265 | E | A | -2.4335 | |
| 266 | S | A | -1.1958 | |
| 267 | I | A | -0.3552 | |
| 268 | T | A | -0.7460 | |
| 269 | H | A | -1.0651 | |
| 270 | A | A | -0.0557 | |
| 271 | L | A | 0.5203 | |
| 272 | K | A | -1.1875 | |
| 273 | H | A | -0.7930 | |
| 274 | V | A | 0.5531 | |
| 275 | S | A | -0.7661 | |
| 276 | D | A | -2.2303 | |
| 277 | D | A | -2.3690 | |
| 278 | M | A | -0.6073 | |
| 279 | K | A | -1.8579 | |
| 280 | T | A | -2.0576 | |
| 281 | H | A | -2.5976 | |
| 282 | K | A | -3.0348 | |
| 283 | N | A | -2.3628 | |
| 284 | P | A | -1.9242 | |
| 285 | A | A | -1.4152 | |
| 286 | L | A | -1.7450 | |
| 287 | K | A | -2.3554 | |
| 288 | A | A | -1.4663 | |
| 289 | Q | A | -1.8832 | |
| 290 | S | A | -1.1243 | |
| 291 | G | A | -1.0096 | |
| 292 | P | A | -0.3292 | |
| 293 | V | A | 0.4914 | |
| 294 | R | A | -1.3610 | |
| 295 | S | A | -1.1908 | |
| 296 | G | A | -1.2999 | |
| 297 | P | A | -1.4167 | |
| 298 | K | A | -1.6114 | |
| 299 | P | A | -0.2466 | |
| 300 | F | A | 1.2347 | |
| 301 | S | A | 0.0825 | |
| 302 | A | A | -0.1010 | |
| 303 | P | A | -1.0924 | |
| 304 | K | A | -2.3588 | |
| 305 | P | A | -1.8594 | |
| 306 | Q | A | -1.9901 | |
| 307 | T | A | -1.1708 | |
| 308 | S | A | -0.7755 | |
| 309 | P | A | -0.8652 | |
| 310 | S | A | -1.1948 | |
| 311 | P | A | -1.7176 | |
| 312 | K | A | -2.7828 | |
| 313 | R | A | -2.9789 | |
| 314 | A | A | -2.2234 | |
| 315 | T | A | -2.2786 | |
| 316 | K | A | -3.2913 | |
| 317 | K | A | -3.6105 | |
| 318 | E | A | -3.3122 | |
| 319 | P | A | -1.6367 | |
| 320 | A | A | -1.0998 | |
| 321 | V | A | -0.2424 | |
| 322 | L | A | -0.2146 | |
| 323 | E | A | -1.9093 | |
| 324 | L | A | -1.7489 | |
| 325 | E | A | -2.8903 | |
| 326 | G | A | -2.3265 | |
| 327 | K | A | -2.8303 | |
| 328 | K | A | -2.3719 | |
| 329 | W | A | -1.2934 | |
| 330 | R | A | -1.1348 | |
| 331 | V | A | 0.0000 | |
| 332 | E | A | 0.0000 | |
| 333 | N | A | 0.0000 | |
| 334 | Q | A | 0.0000 | |
| 335 | E | A | -2.3790 | |
| 336 | N | A | -2.1397 | |
| 337 | V | A | -0.9655 | |
| 338 | S | A | -1.0880 | |
| 339 | N | A | -1.1068 | |
| 340 | L | A | -0.1103 | |
| 341 | V | A | -0.1208 | |
| 342 | I | A | 0.0000 | |
| 343 | E | A | -2.8276 | |
| 344 | D | A | -3.1299 | |
| 345 | T | A | -2.4480 | |
| 346 | E | A | -2.1101 | |
| 347 | L | A | -0.5534 | |
| 348 | K | A | -1.8733 | |
| 349 | Q | A | 0.0000 | |
| 350 | V | A | -0.9157 | |
| 351 | A | A | 0.0000 | |
| 352 | Y | A | 0.1369 | |
| 353 | I | A | 0.0000 | |
| 354 | Y | A | -0.5447 | |
| 355 | K | A | -1.8818 | |
| 356 | C | A | 0.0000 | |
| 357 | V | A | -2.0560 | |
| 358 | N | A | -2.2696 | |
| 359 | T | A | 0.0000 | |
| 360 | T | A | -1.0052 | |
| 361 | L | A | 0.0000 | |
| 362 | Q | A | -0.8836 | |
| 363 | I | A | 0.0000 | |
| 364 | K | A | -2.1616 | |
| 365 | G | A | -2.0753 | |
| 366 | K | A | -2.1718 | |
| 367 | I | A | 0.0000 | |
| 368 | N | A | -1.1364 | |
| 369 | S | A | -0.4904 | |
| 370 | I | A | 0.0000 | |
| 371 | T | A | 0.0792 | |
| 372 | V | A | 0.0000 | |
| 373 | D | A | -1.3532 | |
| 374 | N | A | -1.9089 | |
| 375 | C | A | 0.0000 | |
| 376 | K | A | -3.5425 | |
| 377 | K | A | -3.5297 | |
| 378 | L | A | 0.0000 | |
| 379 | G | A | -1.3813 | |
| 380 | L | A | 0.0000 | |
| 381 | V | A | -0.2339 | |
| 382 | F | A | 0.0000 | |
| 383 | D | A | -1.4470 | |
| 384 | D | A | -1.8164 | |
| 385 | V | A | 0.0000 | |
| 386 | A | A | -0.8145 | mutated: VA386A |
| 387 | G | A | -0.4904 | |
| 388 | I | A | -0.1665 | |
| 389 | V | A | 0.0000 | |
| 390 | E | A | -0.2920 | |
| 391 | I | A | 0.0000 | |
| 392 | I | A | -1.4459 | |
| 393 | N | A | -2.5989 | |
| 394 | S | A | 0.0000 | |
| 395 | K | A | -4.1532 | |
| 396 | D | A | -4.1088 | |
| 397 | V | A | 0.0000 | |
| 398 | K | A | -2.1435 | |
| 399 | V | A | 0.0000 | |
| 400 | Q | A | -0.4343 | |
| 401 | V | A | 0.0000 | |
| 402 | M | A | -0.3956 | |
| 403 | G | A | -1.6898 | |
| 404 | K | A | -2.6560 | |
| 405 | V | A | 0.0000 | |
| 406 | P | A | -1.3027 | |
| 407 | T | A | -0.8113 | |
| 408 | I | A | 0.0000 | |
| 409 | S | A | 0.1489 | |
| 410 | I | A | 0.0000 | |
| 411 | N | A | -1.6231 | |
| 412 | K | A | -2.9651 | |
| 413 | T | A | 0.0000 | |
| 414 | D | A | -3.2647 | |
| 415 | G | A | 0.0000 | |
| 416 | C | A | 0.0000 | |
| 417 | H | A | -1.2947 | |
| 418 | A | A | 0.0000 | |
| 419 | Y | A | -0.2443 | |
| 420 | L | A | 0.0000 | |
| 421 | S | A | -1.3369 | |
| 422 | K | A | -2.5766 | |
| 423 | N | A | -2.6229 | |
| 424 | S | A | 0.0000 | |
| 425 | L | A | -1.2832 | |
| 426 | D | A | -2.4465 | |
| 427 | C | A | -1.6102 | |
| 428 | E | A | -1.6061 | |
| 429 | I | A | -0.0730 | |
| 430 | V | A | 0.9673 | |
| 431 | S | A | -0.4584 | |
| 432 | A | A | -1.2213 | |
| 433 | K | A | -2.8118 | |
| 434 | S | A | -2.7475 | |
| 435 | S | A | -2.7180 | |
| 436 | E | A | -2.8847 | |
| 437 | M | A | 0.0000 | |
| 438 | N | A | -0.6858 | |
| 439 | V | A | 0.0000 | |
| 440 | L | A | 0.0000 | |
| 441 | I | A | -0.2344 | |
| 442 | P | A | -1.4386 | |
| 443 | T | A | -1.9840 | |
| 444 | E | A | -2.6648 | |
| 445 | G | A | -2.0307 | |
| 446 | G | A | -1.9057 | |
| 447 | D | A | -2.5618 | |
| 448 | F | A | -1.2381 | |
| 449 | N | A | -1.5379 | |
| 450 | E | A | -1.3494 | |
| 451 | F | A | 0.7442 | |
| 452 | P | A | -0.3225 | |
| 453 | V | A | -0.3949 | |
| 454 | P | A | -0.7373 | |
| 455 | E | A | -2.3447 | |
| 456 | Q | A | -1.1210 | |
| 457 | F | A | 0.3421 | |
| 458 | K | A | -0.5769 | |
| 459 | A | A | 0.4695 | mutated: TA459A |
| 460 | L | A | 0.9053 | |
| 461 | W | A | 0.6859 | |
| 462 | N | A | -1.1187 | |
| 463 | G | A | -1.3683 | |
| 464 | Q | A | -1.9931 | |
| 465 | K | A | -1.4298 | |
| 466 | L | A | 0.8281 | |
| 467 | V | A | 0.8218 | |
| 468 | T | A | 0.8542 | |
| 469 | T | A | 0.1952 | |
| 470 | V | A | 0.2426 | |
| 471 | T | A | -0.3733 | |
| 472 | E | A | -0.8767 | |
| 473 | I | A | 0.9563 | |
| 474 | A | A | -0.0114 | |
| 475 | G | A | 0.1012 |
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 | -0.6994 | 4.8649 | View | CSV | PDB |
| 4.5 | -0.7754 | 4.8649 | View | CSV | PDB |
| 5.0 | -0.8721 | 4.8649 | View | CSV | PDB |
| 5.5 | -0.9664 | 4.8649 | View | CSV | PDB |
| 6.0 | -1.0316 | 4.8649 | View | CSV | PDB |
| 6.5 | -1.0486 | 4.8649 | View | CSV | PDB |
| 7.0 | -1.0162 | 4.8649 | View | CSV | PDB |
| 7.5 | -0.9493 | 4.8649 | View | CSV | PDB |
| 8.0 | -0.8641 | 4.8649 | View | CSV | PDB |
| 8.5 | -0.7684 | 4.9617 | View | CSV | PDB |
| 9.0 | -0.6641 | 5.0861 | View | CSV | PDB |