| Chain sequence(s) |
A: MEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFNAEAAAKEAAAKADDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSIAEAAAKEAAAKAFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTHHHHHH
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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:37)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/7a309d1cbbdec6f/tmp/folded.pdb (00:11:37)
[INFO] Main: Simulation completed successfully. (00:18:55)
|
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 | -0.9645 | |
| 2 | E | A | 0.0000 | |
| 3 | P | A | 0.0000 | |
| 4 | R | A | -2.3101 | |
| 5 | I | A | -2.0703 | |
| 6 | Q | A | -2.3415 | |
| 7 | K | A | -2.2689 | |
| 8 | E | A | -1.8511 | |
| 9 | Y | A | -0.0672 | |
| 10 | Y | A | 0.0322 | |
| 11 | Y | A | -0.0289 | |
| 12 | N | A | -1.6055 | |
| 13 | L | A | -1.3094 | |
| 14 | H | A | -2.2139 | |
| 15 | E | A | -3.4525 | |
| 16 | N | A | -3.4140 | |
| 17 | N | A | -3.4390 | |
| 18 | S | A | -2.7953 | |
| 19 | Q | A | -2.9170 | |
| 20 | A | A | -2.5698 | |
| 21 | N | A | -2.9111 | |
| 22 | H | A | -2.6515 | |
| 23 | N | A | -2.6817 | |
| 24 | K | A | -2.4126 | |
| 25 | F | A | -0.3259 | |
| 26 | H | A | -1.3253 | |
| 27 | E | A | -1.7715 | |
| 28 | M | A | -0.2281 | |
| 29 | P | A | -1.0678 | |
| 30 | E | A | -1.9349 | |
| 31 | Y | A | -0.9776 | |
| 32 | D | A | -2.5907 | |
| 33 | D | A | -2.9195 | |
| 34 | Q | A | -2.0379 | |
| 35 | L | A | -0.2363 | |
| 36 | P | A | -0.4892 | |
| 37 | D | A | -1.1728 | |
| 38 | F | A | 0.5597 | |
| 39 | P | A | -0.9258 | |
| 40 | H | A | -1.8145 | |
| 41 | K | A | -2.3838 | |
| 42 | Q | A | -2.3600 | |
| 43 | L | A | -1.2978 | |
| 44 | E | A | -3.3933 | |
| 45 | E | A | -3.8429 | |
| 46 | E | A | -3.9702 | |
| 47 | Q | A | -3.5732 | |
| 48 | N | A | -2.6259 | |
| 49 | P | A | -1.1001 | |
| 50 | F | A | 0.0673 | |
| 51 | H | A | -1.5263 | |
| 52 | K | A | -1.8713 | |
| 53 | L | A | 0.0765 | |
| 54 | S | A | -0.6453 | |
| 55 | E | A | -1.6781 | |
| 56 | V | A | 0.3669 | |
| 57 | L | A | 0.6130 | |
| 58 | N | A | -1.1273 | |
| 59 | S | A | -0.5004 | |
| 60 | G | A | -0.1902 | |
| 61 | S | A | 0.8466 | |
| 62 | V | A | 2.1361 | |
| 63 | V | A | 2.6120 | |
| 64 | P | A | 2.0604 | |
| 65 | L | A | 2.7134 | |
| 66 | W | A | 2.3015 | |
| 67 | L | A | 2.3128 | |
| 68 | V | A | 2.1657 | |
| 69 | N | A | 0.9141 | |
| 70 | P | A | 1.5932 | |
| 71 | I | A | 2.8214 | |
| 72 | Y | A | 1.9954 | |
| 73 | Y | A | 1.6251 | |
| 74 | V | A | 1.4856 | |
| 75 | L | A | 1.4342 | |
| 76 | E | A | 0.3053 | |
| 77 | L | A | 0.3563 | |
| 78 | F | A | 0.3866 | |
| 79 | P | A | -0.5396 | |
| 80 | R | A | -1.0751 | |
| 81 | A | A | 0.0267 | |
| 82 | I | A | 0.3466 | |
| 83 | S | A | -0.1480 | |
| 84 | Y | A | 0.8641 | |
| 85 | Y | A | 0.8502 | |
| 86 | F | A | 0.2170 | |
| 87 | N | A | -0.8546 | |
| 88 | A | A | -0.9164 | |
| 89 | E | A | -2.1890 | |
| 90 | A | A | -1.8295 | |
| 91 | A | A | -1.7636 | |
| 92 | A | A | -2.2033 | |
| 93 | K | A | -3.4528 | |
| 94 | E | A | -3.3465 | |
| 95 | A | A | -2.2042 | |
| 96 | A | A | -2.1556 | |
| 97 | A | A | -2.6255 | |
| 98 | K | A | -3.3721 | |
| 99 | A | A | -2.3354 | |
| 100 | D | A | -2.7054 | |
| 101 | D | A | -3.2834 | |
| 102 | R | A | -2.8346 | |
| 103 | F | A | -0.5732 | |
| 104 | N | A | -1.8457 | |
| 105 | D | A | -1.5160 | |
| 106 | V | A | 0.4909 | |
| 107 | N | A | -0.6519 | |
| 108 | T | A | -0.0516 | |
| 109 | I | A | 0.5352 | |
| 110 | N | A | -1.8996 | |
| 111 | K | A | -2.7186 | |
| 112 | K | A | -2.8012 | |
| 113 | Q | A | -2.2068 | |
| 114 | F | A | -0.5051 | |
| 115 | T | A | -1.7664 | |
| 116 | E | A | -2.8543 | |
| 117 | E | A | -3.2072 | |
| 118 | E | A | -2.4297 | |
| 119 | F | A | -1.3892 | |
| 120 | S | A | -2.1155 | |
| 121 | R | A | -2.4506 | |
| 122 | L | A | -0.5152 | |
| 123 | I | A | -0.0476 | |
| 124 | N | A | -1.5123 | |
| 125 | S | A | -0.8616 | |
| 126 | M | A | -0.3132 | |
| 127 | L | A | -0.1697 | |
| 128 | K | A | -2.0416 | |
| 129 | E | A | -2.8105 | |
| 130 | Y | A | -0.9342 | |
| 131 | I | A | -1.0501 | |
| 132 | E | A | -4.0718 | |
| 133 | D | A | -4.6854 | |
| 134 | N | A | -4.5477 | |
| 135 | K | A | -5.2227 | |
| 136 | K | A | -5.3841 | |
| 137 | D | A | -5.3735 | |
| 138 | K | A | -4.6944 | |
| 139 | H | A | -3.3570 | |
| 140 | P | A | -2.0276 | |
| 141 | T | A | -1.6934 | |
| 142 | Q | A | -2.2815 | |
| 143 | K | A | -2.4314 | |
| 144 | T | A | -1.5390 | |
| 145 | T | A | -1.2528 | |
| 146 | P | A | -1.4433 | |
| 147 | K | A | -1.9999 | |
| 148 | P | A | -1.2324 | |
| 149 | T | A | -0.9673 | |
| 150 | T | A | -1.0141 | |
| 151 | P | A | -1.2079 | |
| 152 | K | A | -2.0668 | |
| 153 | Q | A | -1.6371 | |
| 154 | I | A | -0.1450 | |
| 155 | N | A | -1.7685 | |
| 156 | D | A | -2.3340 | |
| 157 | G | A | -1.6949 | |
| 158 | T | A | -1.5985 | |
| 159 | S | A | -1.9062 | |
| 160 | D | A | -2.8410 | |
| 161 | K | A | -2.9313 | |
| 162 | T | A | -1.9655 | |
| 163 | S | A | -1.9095 | |
| 164 | D | A | -2.4379 | |
| 165 | T | A | -1.2909 | |
| 166 | H | A | -1.2928 | |
| 167 | T | A | -0.5055 | |
| 168 | I | A | 0.3808 | |
| 169 | K | A | -1.7864 | |
| 170 | R | A | -2.2345 | |
| 171 | T | A | -1.4545 | |
| 172 | T | A | -1.3233 | |
| 173 | P | A | -1.4171 | |
| 174 | K | A | -1.9929 | |
| 175 | P | A | -1.2310 | |
| 176 | T | A | -0.9377 | |
| 177 | T | A | -1.0334 | |
| 178 | P | A | -1.1928 | |
| 179 | K | A | -2.0718 | |
| 180 | Q | A | -1.6589 | |
| 181 | I | A | -0.1631 | |
| 182 | N | A | -1.8109 | |
| 183 | D | A | -2.3313 | |
| 184 | G | A | -1.7174 | |
| 185 | T | A | -1.6591 | |
| 186 | S | A | -1.9313 | |
| 187 | D | A | -2.8464 | |
| 188 | K | A | -2.9510 | |
| 189 | T | A | -2.0349 | |
| 190 | S | A | -1.9012 | |
| 191 | D | A | -2.4153 | |
| 192 | T | A | -1.2719 | |
| 193 | H | A | -1.2076 | |
| 194 | T | A | -0.4685 | |
| 195 | I | A | 0.3612 | |
| 196 | K | A | -1.7856 | |
| 197 | R | A | -2.2248 | |
| 198 | T | A | -1.4591 | |
| 199 | T | A | -1.3376 | |
| 200 | P | A | -1.4109 | |
| 201 | K | A | -2.0000 | |
| 202 | P | A | -1.2324 | |
| 203 | T | A | -0.9741 | |
| 204 | T | A | -1.0327 | |
| 205 | P | A | -1.2271 | |
| 206 | K | A | -2.0855 | |
| 207 | Q | A | -1.6761 | |
| 208 | I | A | -0.2373 | |
| 209 | N | A | -1.8125 | |
| 210 | D | A | -2.2435 | |
| 211 | G | A | -1.7228 | |
| 212 | T | A | -1.7837 | |
| 213 | S | A | -1.9921 | |
| 214 | D | A | -3.0549 | |
| 215 | K | A | -3.1454 | |
| 216 | P | A | -1.8554 | |
| 217 | K | A | -2.0793 | |
| 218 | S | A | -0.0021 | |
| 219 | I | A | 2.2933 | |
| 220 | A | A | 1.9589 | |
| 221 | D | A | 1.4240 | |
| 222 | I | A | 2.4238 | |
| 223 | F | A | 3.1485 | |
| 224 | L | A | 2.8033 | |
| 225 | I | A | 2.3037 | |
| 226 | N | A | -0.1995 | |
| 227 | K | A | -1.0850 | |
| 228 | P | A | -1.4123 | |
| 229 | K | A | -1.5556 | |
| 230 | V | A | 0.9600 | |
| 231 | P | A | 1.4232 | |
| 232 | L | A | 2.2910 | |
| 233 | W | A | 2.2877 | |
| 234 | I | A | 2.3277 | |
| 235 | V | A | 1.9458 | |
| 236 | N | A | 0.9038 | |
| 237 | P | A | 1.0915 | |
| 238 | L | A | 1.5113 | |
| 239 | Y | A | 1.6081 | |
| 240 | Y | A | 1.3463 | |
| 241 | M | A | 0.0000 | |
| 242 | V | A | 1.3880 | |
| 243 | E | A | -0.2570 | |
| 244 | K | A | -0.2915 | |
| 245 | F | A | 1.1591 | |
| 246 | V | A | 1.5841 | |
| 247 | Q | A | 0.1709 | |
| 248 | I | A | 1.3315 | |
| 249 | M | A | 1.5298 | |
| 250 | G | A | 1.0264 | |
| 251 | Y | A | 1.4660 | |
| 252 | L | A | 1.3194 | |
| 253 | L | A | -0.2515 | |
| 254 | E | A | -2.1405 | |
| 255 | D | A | -3.4080 | |
| 256 | D | A | -3.7654 | |
| 257 | D | A | -3.3757 | |
| 258 | T | A | -1.8139 | |
| 259 | L | A | -0.7921 | |
| 260 | E | A | -1.0708 | |
| 261 | L | A | 0.5904 | |
| 262 | N | A | -0.6688 | |
| 263 | L | A | 0.8381 | |
| 264 | P | A | 0.4552 | |
| 265 | K | A | -0.3826 | |
| 266 | Y | A | 1.2008 | |
| 267 | Y | A | 1.9261 | |
| 268 | Y | A | 1.3488 | |
| 269 | D | A | -0.4616 | |
| 270 | K | A | -1.4582 | |
| 271 | S | A | -0.7707 | |
| 272 | I | A | 0.7542 | |
| 273 | A | A | -0.8412 | |
| 274 | E | A | -2.3546 | |
| 275 | A | A | -1.3758 | |
| 276 | A | A | -1.2284 | |
| 277 | A | A | -1.7553 | |
| 278 | K | A | -2.9427 | |
| 279 | E | A | -3.2106 | |
| 280 | A | A | -2.0472 | |
| 281 | A | A | -1.5383 | |
| 282 | A | A | -1.9166 | |
| 283 | K | A | -2.4453 | |
| 284 | A | A | -1.3556 | |
| 285 | F | A | -1.0098 | |
| 286 | D | A | -2.2969 | |
| 287 | A | A | -1.7215 | |
| 288 | S | A | -2.1189 | |
| 289 | N | A | -2.3758 | |
| 290 | F | A | 0.0000 | |
| 291 | K | A | -2.4337 | |
| 292 | D | A | -1.3190 | |
| 293 | F | A | 0.0000 | |
| 294 | S | A | -0.8244 | |
| 295 | S | A | -1.2509 | |
| 296 | I | A | 0.0000 | |
| 297 | A | A | -0.5635 | |
| 298 | S | A | -0.6789 | |
| 299 | A | A | -0.7894 | |
| 300 | S | A | -0.7117 | |
| 301 | S | A | 0.0000 | |
| 302 | S | A | -0.0972 | |
| 303 | W | A | 0.0000 | |
| 304 | Q | A | -0.9004 | |
| 305 | N | A | 0.0000 | |
| 306 | Q | A | -1.6731 | |
| 307 | S | A | -1.2396 | |
| 308 | G | A | -1.2004 | |
| 309 | S | A | 0.0000 | |
| 310 | T | A | -0.7354 | |
| 311 | M | A | 0.0000 | |
| 312 | I | A | -0.1422 | |
| 313 | I | A | 0.0000 | |
| 314 | Q | A | -1.6658 | |
| 315 | V | A | 0.0000 | |
| 316 | D | A | -0.9261 | |
| 317 | S | A | 0.1150 | |
| 318 | F | A | 1.1007 | |
| 319 | G | A | -0.6289 | |
| 320 | N | A | -1.1560 | |
| 321 | V | A | 0.0000 | |
| 322 | S | A | -1.3070 | |
| 323 | G | A | -0.8813 | |
| 324 | Q | A | -0.8861 | |
| 325 | Y | A | 0.0000 | |
| 326 | V | A | 0.0000 | |
| 327 | N | A | 0.0000 | |
| 328 | R | A | -2.1252 | |
| 329 | A | A | 0.0000 | |
| 330 | Q | A | -1.8543 | |
| 331 | G | A | -1.5013 | |
| 332 | T | A | 0.0000 | |
| 333 | G | A | -1.7709 | |
| 334 | C | A | 0.0000 | |
| 335 | Q | A | -1.9544 | |
| 336 | N | A | -1.9499 | |
| 337 | S | A | -1.3368 | |
| 338 | P | A | -1.0365 | |
| 339 | Y | A | 0.0000 | |
| 340 | P | A | -0.8657 | |
| 341 | L | A | 0.0000 | |
| 342 | T | A | -1.0074 | |
| 343 | G | A | -1.2050 | |
| 344 | R | A | -1.9343 | |
| 345 | V | A | -0.9292 | |
| 346 | N | A | -1.1011 | |
| 347 | G | A | -1.0169 | |
| 348 | T | A | -0.1054 | |
| 349 | F | A | 1.0252 | |
| 350 | I | A | 0.0000 | |
| 351 | A | A | -0.4159 | |
| 352 | F | A | 0.0000 | |
| 353 | S | A | -0.6723 | |
| 354 | V | A | 0.0000 | |
| 355 | G | A | -1.1415 | |
| 356 | W | A | 0.0000 | |
| 357 | N | A | -2.5278 | |
| 358 | N | A | -1.6165 | |
| 359 | S | A | -1.0543 | |
| 360 | T | A | -1.2371 | |
| 361 | E | A | -1.9312 | |
| 362 | N | A | -2.5446 | |
| 363 | C | A | 0.0000 | |
| 364 | N | A | -2.3367 | |
| 365 | S | A | -1.3896 | |
| 366 | A | A | -0.8311 | |
| 367 | T | A | 0.0000 | |
| 368 | G | A | -0.7129 | |
| 369 | W | A | 0.0000 | |
| 370 | T | A | -0.1253 | |
| 371 | G | A | 0.0000 | |
| 372 | Y | A | 1.1571 | |
| 373 | A | A | 0.0000 | |
| 374 | Q | A | -0.7341 | |
| 375 | V | A | -1.3369 | |
| 376 | N | A | -1.8244 | |
| 377 | G | A | -1.7060 | |
| 378 | N | A | -2.2228 | |
| 379 | N | A | -1.6586 | |
| 380 | T | A | 0.0000 | |
| 381 | E | A | 0.0000 | |
| 382 | I | A | 0.0000 | |
| 383 | V | A | 0.2352 | |
| 384 | T | A | 0.0000 | |
| 385 | S | A | -1.0518 | |
| 386 | W | A | 0.0000 | |
| 387 | N | A | -1.2463 | |
| 388 | L | A | 0.0000 | |
| 389 | A | A | -0.3098 | |
| 390 | Y | A | -1.0674 | |
| 391 | E | A | -2.0075 | |
| 392 | G | A | -1.2957 | |
| 393 | G | A | -1.0429 | |
| 394 | S | A | -0.9103 | |
| 395 | G | A | -1.0998 | |
| 396 | P | A | -0.8573 | |
| 397 | A | A | -0.1399 | |
| 398 | I | A | 0.8996 | |
| 399 | E | A | -0.5613 | |
| 400 | Q | A | -1.7103 | |
| 401 | G | A | -1.6681 | |
| 402 | Q | A | -1.7430 | |
| 403 | D | A | 0.0000 | |
| 404 | T | A | -0.6238 | |
| 405 | F | A | 0.0000 | |
| 406 | Q | A | -0.6810 | |
| 407 | Y | A | 0.0894 | |
| 408 | V | A | 0.4340 | |
| 409 | P | A | -0.3313 | |
| 410 | T | A | -0.6795 | |
| 411 | T | A | -1.5670 | |
| 412 | E | A | -3.0122 | |
| 413 | N | A | -2.8294 | |
| 414 | K | A | -2.4636 | |
| 415 | S | A | -0.8704 | |
| 416 | L | A | 0.8091 | |
| 417 | L | A | 0.6700 | |
| 418 | K | A | -1.7564 | |
| 419 | D | A | -2.5057 | |
| 420 | T | A | -2.1478 | |
| 421 | H | A | -2.6877 | |
| 422 | H | A | -2.6503 | |
| 423 | H | A | -2.6565 | |
| 424 | H | A | -2.6773 | |
| 425 | H | A | -2.3910 | |
| 426 | H | A | -1.8778 |
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 | -0.5229 | 6.2227 | View | CSV | PDB |
| 4.5 | -0.6245 | 6.1829 | View | CSV | PDB |
| 5.0 | -0.7448 | 6.1523 | View | CSV | PDB |
| 5.5 | -0.8555 | 6.1445 | View | CSV | PDB |
| 6.0 | -0.9282 | 6.1675 | View | CSV | PDB |
| 6.5 | -0.9487 | 6.214 | View | CSV | PDB |
| 7.0 | -0.9246 | 6.2726 | View | CSV | PDB |
| 7.5 | -0.8738 | 6.3374 | View | CSV | PDB |
| 8.0 | -0.8083 | 6.409 | View | CSV | PDB |
| 8.5 | -0.7309 | 6.491 | View | CSV | PDB |
| 9.0 | -0.64 | 6.5832 | 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