| 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 |
| 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] Analysis: Starting Aggrescan4D on folded.pdb (00:12:02)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/2a6d71e80342da5/tmp/folded.pdb (00:12:02)
[INFO] Main: Simulation completed successfully. (00:14:38)
|
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 | 0.4527 | |
| 2 | A | A | -0.4040 | |
| 3 | D | A | -1.2399 | |
| 4 | M | A | -0.1485 | |
| 5 | Q | A | -1.0981 | |
| 6 | N | A | -1.4283 | |
| 7 | L | A | -0.0934 | |
| 8 | V | A | -0.8410 | |
| 9 | E | A | -2.2700 | |
| 10 | R | A | -2.3268 | |
| 11 | L | A | -0.8000 | |
| 12 | E | A | -2.3157 | |
| 13 | R | A | -3.0923 | |
| 14 | A | A | -1.2736 | |
| 15 | V | A | -0.2331 | |
| 16 | G | A | -1.1551 | |
| 17 | R | A | -0.9776 | |
| 18 | L | A | 0.5435 | |
| 19 | E | A | -0.8751 | |
| 20 | A | A | -0.1238 | |
| 21 | V | A | 0.9953 | |
| 22 | S | A | -0.5420 | |
| 23 | H | A | -1.1347 | |
| 24 | T | A | -0.7472 | |
| 25 | S | A | -1.0002 | |
| 26 | D | A | -2.1725 | |
| 27 | M | A | -1.0133 | |
| 28 | H | A | -1.9991 | |
| 29 | R | A | -2.2118 | |
| 30 | G | A | -0.7820 | |
| 31 | Y | A | 0.3555 | |
| 32 | A | A | -0.3416 | |
| 33 | D | A | -1.6980 | |
| 34 | S | A | -1.4001 | |
| 35 | P | A | -1.2601 | |
| 36 | S | A | -1.5366 | |
| 37 | K | A | -2.1428 | |
| 38 | A | A | -1.0832 | |
| 39 | G | A | -1.0816 | |
| 40 | A | A | -1.0378 | |
| 41 | A | A | -0.5233 | |
| 42 | P | A | -0.6186 | |
| 43 | Y | A | -0.5181 | |
| 44 | V | A | 0.0000 | |
| 45 | Q | A | -1.3773 | |
| 46 | A | A | -0.7311 | |
| 47 | F | A | 0.0000 | |
| 48 | D | A | -0.9798 | |
| 49 | S | A | -0.5604 | |
| 50 | L | A | 0.0000 | |
| 51 | L | A | -0.6737 | |
| 52 | A | A | -0.3772 | |
| 53 | G | A | -0.8035 | |
| 54 | P | A | -1.2236 | |
| 55 | V | A | 0.0000 | |
| 56 | A | A | -1.2533 | |
| 57 | E | A | -2.6401 | |
| 58 | Y | A | 0.0000 | |
| 59 | L | A | -2.3479 | |
| 60 | K | A | -3.1890 | |
| 61 | I | A | -2.4537 | |
| 62 | S | A | 0.0000 | |
| 63 | K | A | -3.7479 | |
| 64 | E | A | -3.0948 | |
| 65 | I | A | -1.8073 | |
| 66 | G | A | -1.9857 | |
| 67 | G | A | -1.7013 | |
| 68 | D | A | -1.6604 | |
| 69 | V | A | 0.0000 | |
| 70 | Q | A | -2.5880 | |
| 71 | K | A | -2.2494 | |
| 72 | H | A | 0.0000 | |
| 73 | A | A | 0.0000 | |
| 74 | E | A | -2.0378 | |
| 75 | M | A | -1.3495 | |
| 76 | V | A | 0.0000 | |
| 77 | H | A | -1.1012 | |
| 78 | T | A | -0.9313 | |
| 79 | G | A | 0.0000 | |
| 80 | L | A | 0.0000 | |
| 81 | K | A | -1.5298 | |
| 82 | L | A | -0.4349 | |
| 83 | E | A | 0.0000 | |
| 84 | R | A | -0.8641 | |
| 85 | A | A | -0.2287 | |
| 86 | L | A | 0.0000 | |
| 87 | L | A | 0.0000 | |
| 88 | V | A | 0.1778 | |
| 89 | T | A | -0.3307 | |
| 90 | A | A | 0.0000 | |
| 91 | S | A | -0.8130 | |
| 92 | Q | A | -1.5696 | |
| 93 | C | A | 0.0000 | |
| 94 | Q | A | -1.8103 | |
| 95 | Q | A | -1.7762 | |
| 96 | P | A | 0.0000 | |
| 97 | A | A | -1.8087 | |
| 98 | E | A | -2.9937 | |
| 99 | N | A | -2.9484 | |
| 100 | K | A | -2.8570 | |
| 101 | L | A | -2.0691 | |
| 102 | S | A | -1.9764 | |
| 103 | D | A | -2.5788 | |
| 104 | L | A | -1.1862 | |
| 105 | L | A | -0.6696 | |
| 106 | A | A | -1.0819 | |
| 107 | P | A | -1.1076 | |
| 108 | I | A | 0.0000 | |
| 109 | S | A | -1.9682 | |
| 110 | E | A | -2.9329 | |
| 111 | Q | A | -2.1275 | |
| 112 | I | A | -1.8743 | |
| 113 | K | A | -3.0446 | |
| 114 | E | A | -2.9447 | |
| 115 | V | A | 0.0000 | |
| 116 | I | A | -1.2632 | |
| 117 | T | A | -1.4930 | |
| 118 | F | A | -1.6782 | |
| 119 | R | A | -1.6036 | |
| 120 | E | A | -2.1550 | |
| 121 | K | A | -2.6266 | |
| 122 | N | A | -2.5265 | |
| 123 | R | A | -3.0430 | |
| 124 | G | A | -2.1329 | |
| 125 | S | A | -1.9794 | |
| 126 | K | A | -2.1148 | |
| 127 | L | A | 0.0000 | |
| 128 | F | A | -0.9716 | |
| 129 | N | A | -0.6329 | |
| 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 | -0.4985 | |
| 137 | S | A | 0.0000 | |
| 138 | I | A | 0.0000 | |
| 139 | Q | A | -0.9925 | |
| 140 | A | A | 0.0000 | |
| 141 | L | A | 0.0000 | |
| 142 | G | A | -0.1270 | |
| 143 | W | A | 0.0000 | |
| 144 | V | A | 0.0000 | |
| 145 | A | A | 0.0444 | |
| 146 | M | A | -0.0918 | |
| 147 | A | A | -0.5240 | |
| 148 | P | A | -0.9688 | |
| 149 | K | A | -1.8761 | |
| 150 | P | A | 0.0000 | |
| 151 | G | A | 0.0000 | |
| 152 | P | A | -1.5226 | |
| 153 | Y | A | -1.3974 | |
| 154 | V | A | 0.0000 | |
| 155 | K | A | -2.3950 | |
| 156 | E | A | -2.7694 | |
| 157 | M | A | -1.7361 | |
| 158 | N | A | -1.7673 | |
| 159 | D | A | -1.8122 | |
| 160 | A | A | -0.7890 | |
| 161 | A | A | 0.0000 | |
| 162 | M | A | 0.4562 | |
| 163 | F | A | 1.4023 | |
| 164 | Y | A | 0.3472 | |
| 165 | T | A | 0.0000 | |
| 166 | N | A | -0.9310 | |
| 167 | R | A | -2.0523 | |
| 168 | V | A | 0.0000 | |
| 169 | L | A | -2.6754 | |
| 170 | K | A | -3.3539 | |
| 171 | E | A | -3.0520 | |
| 172 | Y | A | -2.7359 | |
| 173 | K | A | -3.6789 | |
| 174 | D | A | -2.7797 | |
| 175 | V | A | -0.9230 | |
| 176 | D | A | -2.1849 | |
| 177 | K | A | -2.9387 | |
| 178 | K | A | -2.3304 | |
| 179 | H | A | 0.0000 | |
| 180 | V | A | 0.0000 | |
| 181 | D | A | -2.0819 | |
| 182 | W | A | 0.0000 | |
| 183 | V | A | 0.0000 | |
| 184 | K | A | -2.0011 | |
| 185 | A | A | 0.0000 | |
| 186 | Y | A | 0.0000 | |
| 187 | L | A | -0.6962 | |
| 188 | S | A | -1.0352 | |
| 189 | I | A | 0.0000 | |
| 190 | W | A | 0.0000 | |
| 191 | T | A | -0.9093 | |
| 192 | E | A | -1.3258 | |
| 193 | L | A | 0.0000 | |
| 194 | Q | A | -1.5126 | |
| 195 | A | A | -1.3024 | |
| 196 | Y | A | 0.0000 | |
| 197 | I | A | 0.0000 | |
| 198 | K | A | -2.3176 | |
| 199 | E | A | -1.9896 | |
| 200 | F | A | -0.6794 | |
| 201 | H | A | 0.0000 | |
| 202 | T | A | -1.3179 | |
| 203 | T | A | -0.8010 | |
| 204 | G | A | -0.4427 | |
| 205 | L | A | 0.1661 | |
| 206 | A | A | -0.1793 | |
| 207 | W | A | -0.8221 | |
| 208 | S | A | -1.5077 | |
| 209 | K | A | -2.2311 | |
| 210 | T | A | -1.5231 | |
| 211 | G | A | -1.3501 | |
| 212 | P | A | -1.0108 | |
| 213 | V | A | -0.9870 | |
| 214 | A | A | 0.0000 | |
| 215 | K | A | -1.8426 | |
| 216 | E | A | -1.3588 | |
| 217 | L | A | 0.4921 | |
| 218 | S | A | -0.1904 | |
| 219 | G | A | -0.1163 | |
| 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 | 1.0155 | |
| 248 | S | A | 0.1743 | |
| 249 | Y | A | 0.2379 | |
| 250 | E | A | -1.6986 | |
| 251 | S | A | -1.3602 | |
| 252 | A | A | -0.5620 | |
| 253 | S | A | -0.9086 | |
| 254 | R | A | -1.5917 | |
| 255 | S | A | -0.4258 | |
| 256 | S | A | 0.0292 | |
| 257 | L | A | 1.1157 | |
| 258 | F | A | 1.7166 | |
| 259 | A | A | 0.3490 | |
| 260 | Q | A | -0.0256 | |
| 261 | I | A | 1.5245 | |
| 262 | N | A | -0.7054 | |
| 263 | Q | A | -1.4823 | |
| 264 | G | A | -1.8155 | |
| 265 | E | A | -2.4290 | |
| 266 | S | A | -1.1903 | |
| 267 | I | A | -0.3492 | |
| 268 | T | A | -0.7440 | |
| 269 | H | A | -1.0655 | |
| 270 | A | A | -0.0559 | |
| 271 | L | A | 0.5201 | |
| 272 | K | A | -1.1875 | |
| 273 | H | A | -0.8036 | |
| 274 | V | A | 0.5279 | |
| 275 | S | A | -0.8012 | |
| 276 | D | A | -2.2832 | |
| 277 | D | A | -2.4224 | |
| 278 | M | A | -0.6904 | |
| 279 | K | A | -1.9075 | |
| 280 | T | A | -2.0931 | |
| 281 | H | A | -2.6184 | |
| 282 | K | A | -3.0627 | |
| 283 | N | A | -2.4040 | |
| 284 | P | A | -1.9422 | |
| 285 | A | A | -1.4377 | |
| 286 | L | A | -1.7993 | |
| 287 | K | A | -2.3761 | |
| 288 | A | A | -1.4801 | |
| 289 | Q | A | -1.8966 | |
| 290 | S | A | -1.1338 | |
| 291 | G | A | -1.0137 | |
| 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 | -3.2888 | |
| 319 | P | A | -1.6370 | |
| 320 | A | A | -1.0741 | |
| 321 | V | A | -0.2312 | |
| 322 | L | A | -0.2021 | |
| 323 | E | A | -1.8869 | |
| 324 | L | A | -1.7440 | |
| 325 | E | A | -2.8922 | |
| 326 | G | A | -2.3321 | |
| 327 | K | A | -2.8494 | |
| 328 | K | A | -2.4006 | |
| 329 | W | A | -1.2961 | |
| 330 | R | A | -1.1197 | |
| 331 | V | A | 0.0000 | |
| 332 | E | A | 0.0000 | |
| 333 | N | A | 0.0000 | |
| 334 | Q | A | 0.0000 | |
| 335 | E | A | -2.4779 | |
| 336 | N | A | -2.3134 | |
| 337 | V | A | -1.0894 | |
| 338 | S | A | -1.1731 | |
| 339 | N | A | -1.1118 | |
| 340 | L | A | -0.1107 | |
| 341 | V | A | -0.0882 | |
| 342 | I | A | 0.0000 | |
| 343 | E | A | -2.8246 | |
| 344 | D | A | -3.1247 | |
| 345 | T | A | -2.4149 | |
| 346 | E | A | -2.0605 | |
| 347 | L | A | -0.2679 | |
| 348 | K | A | -1.7318 | |
| 349 | Q | A | 0.0000 | |
| 350 | V | A | -0.8731 | |
| 351 | A | A | 0.0000 | |
| 352 | Y | A | 0.1424 | |
| 353 | I | A | 0.0000 | |
| 354 | Y | A | -0.4321 | |
| 355 | K | A | -1.7096 | |
| 356 | C | A | 0.0000 | |
| 357 | V | A | -2.1323 | |
| 358 | N | A | -2.6109 | |
| 359 | T | A | 0.0000 | |
| 360 | T | A | -1.1225 | |
| 361 | L | A | 0.0000 | |
| 362 | Q | A | -0.9006 | |
| 363 | I | A | 0.0000 | |
| 364 | K | A | -2.1614 | |
| 365 | G | A | -2.0535 | |
| 366 | K | A | -1.8947 | |
| 367 | I | A | 0.0000 | |
| 368 | N | A | -0.6157 | |
| 369 | S | A | -0.1827 | |
| 370 | I | A | 0.0000 | |
| 371 | T | A | 0.0869 | |
| 372 | V | A | 0.0000 | |
| 373 | D | A | -1.4043 | |
| 374 | N | A | -1.9535 | |
| 375 | C | A | 0.0000 | |
| 376 | K | A | -3.4095 | |
| 377 | K | A | -3.4733 | |
| 378 | L | A | 0.0000 | |
| 379 | G | A | -1.4186 | |
| 380 | L | A | 0.0000 | |
| 381 | V | A | -0.2575 | |
| 382 | F | A | 0.0000 | |
| 383 | D | A | -1.4277 | |
| 384 | D | A | -1.5305 | |
| 385 | V | A | 0.0000 | |
| 386 | V | A | 0.1609 | |
| 387 | G | A | -0.0007 | |
| 388 | I | A | 0.0759 | |
| 389 | V | A | 0.0000 | |
| 390 | E | A | -0.2725 | |
| 391 | I | A | 0.0000 | |
| 392 | I | A | -1.5961 | |
| 393 | N | A | -2.8791 | |
| 394 | S | A | 0.0000 | |
| 395 | K | A | -3.8258 | |
| 396 | D | A | -3.5205 | |
| 397 | V | A | 0.0000 | |
| 398 | K | A | -2.0966 | |
| 399 | V | A | 0.0000 | |
| 400 | Q | A | -0.4582 | |
| 401 | V | A | 0.0000 | |
| 402 | M | A | -0.3840 | |
| 403 | G | A | -1.6651 | |
| 404 | K | A | -2.4313 | |
| 405 | V | A | 0.0000 | |
| 406 | P | A | -1.0814 | |
| 407 | T | A | -0.6885 | |
| 408 | I | A | 0.0000 | |
| 409 | S | A | 0.1614 | |
| 410 | I | A | 0.0000 | |
| 411 | N | A | -1.7293 | |
| 412 | K | A | -3.1421 | |
| 413 | T | A | 0.0000 | |
| 414 | D | A | -3.2009 | |
| 415 | G | A | -2.6758 | |
| 416 | C | A | 0.0000 | |
| 417 | H | A | -1.1977 | |
| 418 | A | A | 0.0000 | |
| 419 | Y | A | -0.1928 | |
| 420 | L | A | 0.0000 | |
| 421 | S | A | -1.2453 | |
| 422 | K | A | -2.4892 | |
| 423 | N | A | -2.5580 | |
| 424 | S | A | 0.0000 | |
| 425 | L | A | -1.0556 | |
| 426 | D | A | -2.3505 | |
| 427 | C | A | -1.5425 | |
| 428 | E | A | -1.5771 | |
| 429 | I | A | -0.0689 | |
| 430 | V | A | 0.9774 | |
| 431 | S | A | -0.4615 | |
| 432 | A | A | -1.2357 | |
| 433 | K | A | -2.8779 | |
| 434 | S | A | -2.8229 | |
| 435 | S | A | -2.7526 | |
| 436 | E | A | -2.8207 | |
| 437 | M | A | 0.0000 | |
| 438 | N | A | -0.6464 | |
| 439 | V | A | 0.0000 | |
| 440 | L | A | 0.0000 | |
| 441 | I | A | -0.0069 | |
| 442 | P | A | -1.3258 | |
| 443 | T | A | -1.9424 | |
| 444 | E | A | -2.6646 | |
| 445 | G | A | -2.0306 | |
| 446 | G | A | -1.8878 | |
| 447 | D | A | -2.5361 | |
| 448 | F | A | -1.1671 | |
| 449 | N | A | -1.4567 | |
| 450 | E | A | -1.2605 | |
| 451 | F | A | 0.8582 | |
| 452 | P | A | -0.2779 | |
| 453 | V | A | -0.3688 | |
| 454 | P | A | -0.7310 | |
| 455 | E | A | -2.3533 | |
| 456 | Q | A | -1.1620 | |
| 457 | F | A | 0.2789 | |
| 458 | K | A | -0.6776 | |
| 459 | T | A | 0.3404 | |
| 460 | L | A | 0.8501 | |
| 461 | W | A | 0.6675 | |
| 462 | N | A | -1.1278 | |
| 463 | G | A | -1.3667 | |
| 464 | Q | A | -1.9924 | |
| 465 | K | A | -1.4379 | |
| 466 | L | A | 0.8013 | |
| 467 | V | A | 0.7882 | |
| 468 | T | A | 0.7967 | |
| 469 | T | A | 0.1542 | |
| 470 | V | A | 0.2145 | |
| 471 | T | A | -0.4033 | |
| 472 | E | A | -0.8835 | |
| 473 | I | A | 0.9546 | |
| 474 | A | A | -0.0149 | |
| 475 | G | A | 0.1154 |
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 | -0.6922 | 4.8649 | View | CSV | PDB |
| 4.5 | -0.7677 | 4.8649 | View | CSV | PDB |
| 5.0 | -0.8629 | 4.8649 | View | CSV | PDB |
| 5.5 | -0.9551 | 4.8649 | View | CSV | PDB |
| 6.0 | -1.018 | 4.8649 | View | CSV | PDB |
| 6.5 | -1.0326 | 4.8649 | View | CSV | PDB |
| 7.0 | -0.9981 | 4.8649 | View | CSV | PDB |
| 7.5 | -0.9297 | 4.8649 | View | CSV | PDB |
| 8.0 | -0.8434 | 4.8649 | View | CSV | PDB |
| 8.5 | -0.7469 | 4.9591 | View | CSV | PDB |
| 9.0 | -0.6419 | 5.0837 | 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