| Chain sequence(s) |
A: MEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFNGGSSGGDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSIGGSSGGFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTHHHHHH
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 (00:12:05)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b4003ba0610e4a5/tmp/folded.pdb (00:12:05)
[INFO] Main: Simulation completed successfully. (00:18:39)
|
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 | -1.0869 | |
| 2 | E | A | 0.0000 | |
| 3 | P | A | 0.0000 | |
| 4 | R | A | -2.5125 | |
| 5 | I | A | -2.0159 | |
| 6 | Q | A | -2.8300 | |
| 7 | K | A | -2.6757 | |
| 8 | E | A | -1.9704 | |
| 9 | Y | A | -0.0018 | |
| 10 | Y | A | 0.1270 | |
| 11 | Y | A | -0.0066 | |
| 12 | N | A | -1.2450 | |
| 13 | L | A | -0.3349 | |
| 14 | H | A | -1.7905 | |
| 15 | E | A | -3.1818 | |
| 16 | N | A | -3.1790 | |
| 17 | N | A | -3.2414 | |
| 18 | S | A | -2.8247 | |
| 19 | Q | A | -2.7620 | |
| 20 | A | A | -2.2160 | |
| 21 | N | A | -2.8517 | |
| 22 | H | A | -2.6162 | |
| 23 | N | A | -2.5580 | |
| 24 | K | A | -2.2231 | |
| 25 | F | A | -0.1570 | |
| 26 | H | A | -1.3451 | |
| 27 | E | A | -1.7834 | |
| 28 | M | A | -0.2298 | |
| 29 | P | A | -1.1254 | |
| 30 | E | A | -1.9619 | |
| 31 | Y | A | -0.8328 | |
| 32 | D | A | -2.6021 | |
| 33 | D | A | -2.7611 | |
| 34 | Q | A | -2.0087 | |
| 35 | L | A | -0.0479 | |
| 36 | P | A | -0.4376 | |
| 37 | D | A | -0.9395 | |
| 38 | F | A | 0.5561 | |
| 39 | P | A | -0.9857 | |
| 40 | H | A | -1.8006 | |
| 41 | K | A | -2.3599 | |
| 42 | Q | A | -2.3120 | |
| 43 | L | A | -1.3699 | |
| 44 | E | A | -3.2146 | |
| 45 | E | A | -3.8034 | |
| 46 | E | A | -3.9368 | |
| 47 | Q | A | -3.5322 | |
| 48 | N | A | -2.3845 | |
| 49 | P | A | -1.3881 | |
| 50 | F | A | -0.2110 | |
| 51 | H | A | -1.6590 | |
| 52 | K | A | -2.1111 | |
| 53 | L | A | -0.2915 | |
| 54 | S | A | -0.9611 | |
| 55 | E | A | -2.0092 | |
| 56 | V | A | 0.0692 | |
| 57 | L | A | 0.5772 | |
| 58 | N | A | -1.3404 | |
| 59 | S | A | -0.6109 | |
| 60 | G | A | -0.1283 | |
| 61 | S | A | 0.6311 | |
| 62 | V | A | 2.2605 | |
| 63 | V | A | 2.3303 | |
| 64 | P | A | 1.9909 | |
| 65 | L | A | 2.7925 | |
| 66 | W | A | 2.4753 | |
| 67 | L | A | 2.3871 | |
| 68 | V | A | 2.0319 | |
| 69 | N | A | 1.5438 | |
| 70 | P | A | 1.2421 | |
| 71 | I | A | 1.7908 | |
| 72 | Y | A | 2.3797 | |
| 73 | Y | A | 1.7463 | |
| 74 | V | A | 0.0000 | |
| 75 | L | A | 2.1387 | |
| 76 | E | A | 0.7900 | |
| 77 | L | A | 0.7705 | |
| 78 | F | A | 0.9972 | |
| 79 | P | A | 0.0253 | |
| 80 | R | A | -0.6779 | |
| 81 | A | A | 0.4437 | |
| 82 | I | A | 1.1309 | |
| 83 | S | A | 0.5164 | |
| 84 | Y | A | 1.1265 | |
| 85 | Y | A | 1.3063 | |
| 86 | F | A | 1.3834 | |
| 87 | N | A | -0.2320 | |
| 88 | G | A | -0.2312 | |
| 89 | G | A | -0.6302 | |
| 90 | S | A | -1.1716 | |
| 91 | S | A | -1.2592 | |
| 92 | G | A | -1.6731 | |
| 93 | G | A | -2.2579 | |
| 94 | D | A | -3.1515 | |
| 95 | D | A | -3.2764 | |
| 96 | R | A | -2.8958 | |
| 97 | F | A | -0.4779 | |
| 98 | N | A | -1.7224 | |
| 99 | D | A | -1.4537 | |
| 100 | V | A | 0.5288 | |
| 101 | N | A | -0.7713 | |
| 102 | T | A | -0.3665 | |
| 103 | I | A | 0.4824 | |
| 104 | N | A | -1.8656 | |
| 105 | K | A | -2.8615 | |
| 106 | K | A | -2.8402 | |
| 107 | Q | A | -2.3161 | |
| 108 | F | A | -0.7716 | |
| 109 | T | A | -1.4413 | |
| 110 | E | A | -1.5250 | |
| 111 | E | A | -2.6519 | |
| 112 | E | A | -1.9497 | |
| 113 | F | A | -1.1064 | |
| 114 | S | A | -1.7168 | |
| 115 | R | A | -2.4209 | |
| 116 | L | A | -0.9661 | |
| 117 | I | A | -0.5595 | |
| 118 | N | A | -1.1280 | |
| 119 | S | A | -0.9811 | |
| 120 | M | A | -0.2747 | |
| 121 | L | A | -0.1991 | |
| 122 | K | A | -2.0516 | |
| 123 | E | A | -2.6169 | |
| 124 | Y | A | -0.6933 | |
| 125 | I | A | -1.0057 | |
| 126 | E | A | -3.8465 | |
| 127 | D | A | -4.6304 | |
| 128 | N | A | -4.5602 | |
| 129 | K | A | -5.1484 | |
| 130 | K | A | -5.3907 | |
| 131 | D | A | -5.4008 | |
| 132 | K | A | -4.7864 | |
| 133 | H | A | -3.6211 | |
| 134 | P | A | -2.2841 | |
| 135 | T | A | -1.9700 | |
| 136 | Q | A | -2.3033 | |
| 137 | K | A | -2.4412 | |
| 138 | T | A | -1.5843 | |
| 139 | T | A | -1.3248 | |
| 140 | P | A | -1.4511 | |
| 141 | K | A | -2.0025 | |
| 142 | P | A | -1.2536 | |
| 143 | T | A | -1.0010 | |
| 144 | T | A | -1.0682 | |
| 145 | P | A | -1.1905 | |
| 146 | K | A | -2.0488 | |
| 147 | Q | A | -1.6684 | |
| 148 | I | A | -0.2202 | |
| 149 | N | A | -1.8085 | |
| 150 | D | A | -2.3258 | |
| 151 | G | A | -1.6968 | |
| 152 | T | A | -1.7142 | |
| 153 | S | A | -1.9967 | |
| 154 | D | A | -2.8317 | |
| 155 | K | A | -2.9498 | |
| 156 | T | A | -1.9911 | |
| 157 | S | A | -1.9330 | |
| 158 | D | A | -2.4320 | |
| 159 | T | A | -1.2795 | |
| 160 | H | A | -1.2437 | |
| 161 | T | A | -0.5392 | |
| 162 | I | A | 0.3358 | |
| 163 | K | A | -1.7920 | |
| 164 | R | A | -2.2122 | |
| 165 | T | A | -1.5288 | |
| 166 | T | A | -1.4036 | |
| 167 | P | A | -1.4359 | |
| 168 | K | A | -2.0033 | |
| 169 | P | A | -1.2424 | |
| 170 | T | A | -0.9741 | |
| 171 | T | A | -1.0848 | |
| 172 | P | A | -1.2389 | |
| 173 | K | A | -2.0512 | |
| 174 | Q | A | -1.7239 | |
| 175 | I | A | -0.2589 | |
| 176 | N | A | -1.8255 | |
| 177 | D | A | -2.2902 | |
| 178 | G | A | -1.7025 | |
| 179 | T | A | -1.6326 | |
| 180 | S | A | -1.9896 | |
| 181 | D | A | -2.8383 | |
| 182 | K | A | -2.9619 | |
| 183 | T | A | -2.0233 | |
| 184 | S | A | -1.9758 | |
| 185 | D | A | -2.4527 | |
| 186 | T | A | -1.2740 | |
| 187 | H | A | -1.2505 | |
| 188 | T | A | -0.5819 | |
| 189 | I | A | 0.2930 | |
| 190 | K | A | -1.7951 | |
| 191 | R | A | -2.1809 | |
| 192 | T | A | -1.5022 | |
| 193 | T | A | -1.4682 | |
| 194 | P | A | -1.4491 | |
| 195 | K | A | -2.0022 | |
| 196 | P | A | -1.2485 | |
| 197 | T | A | -1.0223 | |
| 198 | T | A | -1.1118 | |
| 199 | P | A | -1.2190 | |
| 200 | K | A | -2.1027 | |
| 201 | Q | A | -1.6997 | |
| 202 | I | A | -0.2984 | |
| 203 | N | A | -1.8598 | |
| 204 | D | A | -2.4370 | |
| 205 | G | A | -1.6707 | |
| 206 | T | A | -1.8602 | |
| 207 | S | A | -2.0092 | |
| 208 | D | A | -3.1578 | |
| 209 | K | A | -2.9110 | |
| 210 | P | A | -1.6589 | |
| 211 | K | A | -2.3460 | |
| 212 | S | A | -0.6568 | |
| 213 | I | A | 0.6176 | |
| 214 | A | A | 0.9334 | |
| 215 | D | A | 0.3741 | |
| 216 | I | A | 0.9507 | |
| 217 | F | A | 1.4161 | |
| 218 | L | A | 2.0071 | |
| 219 | I | A | 1.0718 | |
| 220 | N | A | -0.7919 | |
| 221 | K | A | -1.6981 | |
| 222 | P | A | -1.2663 | |
| 223 | K | A | -1.7964 | |
| 224 | V | A | 0.5336 | |
| 225 | P | A | 1.0869 | |
| 226 | L | A | 1.7770 | |
| 227 | W | A | 2.2611 | |
| 228 | I | A | 2.8865 | |
| 229 | V | A | 0.0000 | |
| 230 | N | A | 0.9073 | |
| 231 | P | A | 1.1526 | |
| 232 | L | A | 1.4656 | |
| 233 | Y | A | 1.3716 | |
| 234 | Y | A | 0.5804 | |
| 235 | M | A | 0.7027 | |
| 236 | V | A | 0.4651 | |
| 237 | E | A | -1.0292 | |
| 238 | K | A | -0.4842 | |
| 239 | F | A | 0.4228 | |
| 240 | V | A | 0.0812 | |
| 241 | Q | A | -0.5887 | |
| 242 | I | A | 0.7254 | |
| 243 | M | A | 0.6955 | |
| 244 | G | A | 0.2455 | |
| 245 | Y | A | 0.7618 | |
| 246 | L | A | 0.5914 | |
| 247 | L | A | -0.9721 | |
| 248 | E | A | -2.4312 | |
| 249 | D | A | -2.7815 | |
| 250 | D | A | -2.7685 | |
| 251 | D | A | -3.0512 | |
| 252 | T | A | -1.7957 | |
| 253 | L | A | -1.6105 | |
| 254 | E | A | -2.2957 | |
| 255 | L | A | -1.0190 | |
| 256 | N | A | -1.4044 | |
| 257 | L | A | 0.1404 | |
| 258 | P | A | 0.0270 | |
| 259 | K | A | -0.6388 | |
| 260 | Y | A | 1.2664 | |
| 261 | Y | A | 1.7939 | |
| 262 | Y | A | 1.2726 | |
| 263 | D | A | -0.0990 | |
| 264 | K | A | -1.2825 | |
| 265 | S | A | -0.1579 | |
| 266 | I | A | 1.2526 | |
| 267 | G | A | -0.3394 | |
| 268 | G | A | -0.5524 | |
| 269 | S | A | -0.7988 | |
| 270 | S | A | -0.5985 | |
| 271 | G | A | -1.3124 | |
| 272 | G | A | -1.2471 | |
| 273 | F | A | -1.0488 | |
| 274 | D | A | -2.2617 | |
| 275 | A | A | -1.8336 | |
| 276 | S | A | -2.0514 | |
| 277 | N | A | -2.3965 | |
| 278 | F | A | 0.0000 | |
| 279 | K | A | -2.2587 | |
| 280 | D | A | -1.3379 | |
| 281 | F | A | 0.0000 | |
| 282 | S | A | -0.8481 | |
| 283 | S | A | -1.0645 | |
| 284 | I | A | 0.0000 | |
| 285 | A | A | -0.4986 | |
| 286 | S | A | -0.5760 | |
| 287 | A | A | -0.5454 | |
| 288 | S | A | -0.5463 | |
| 289 | S | A | 0.0000 | |
| 290 | S | A | -0.0616 | |
| 291 | W | A | 0.0000 | |
| 292 | Q | A | -1.0005 | |
| 293 | N | A | 0.0000 | |
| 294 | Q | A | -1.6820 | |
| 295 | S | A | -1.2058 | |
| 296 | G | A | -1.1924 | |
| 297 | S | A | 0.0000 | |
| 298 | T | A | -0.7732 | |
| 299 | M | A | 0.0000 | |
| 300 | I | A | -0.0074 | |
| 301 | I | A | 0.0000 | |
| 302 | Q | A | -1.2925 | |
| 303 | V | A | 0.0000 | |
| 304 | D | A | -0.8788 | |
| 305 | S | A | 0.0657 | |
| 306 | F | A | 0.6931 | |
| 307 | G | A | -0.7335 | |
| 308 | N | A | -1.1250 | |
| 309 | V | A | 0.0000 | |
| 310 | S | A | -1.0788 | |
| 311 | G | A | -0.7755 | |
| 312 | Q | A | -0.8898 | |
| 313 | Y | A | 0.0000 | |
| 314 | V | A | 0.0000 | |
| 315 | N | A | 0.0000 | |
| 316 | R | A | -2.3837 | |
| 317 | A | A | 0.0000 | |
| 318 | Q | A | -2.0678 | |
| 319 | G | A | -2.0319 | |
| 320 | T | A | 0.0000 | |
| 321 | G | A | -1.9112 | |
| 322 | C | A | 0.0000 | |
| 323 | Q | A | -2.1758 | |
| 324 | N | A | -2.0634 | |
| 325 | S | A | 0.0000 | |
| 326 | P | A | -1.0610 | |
| 327 | Y | A | 0.0000 | |
| 328 | P | A | -0.8837 | |
| 329 | L | A | 0.0000 | |
| 330 | T | A | -0.9362 | |
| 331 | G | A | -1.1486 | |
| 332 | R | A | -1.9333 | |
| 333 | V | A | -0.9586 | |
| 334 | N | A | -1.1784 | |
| 335 | G | A | -0.7875 | |
| 336 | T | A | -0.1161 | |
| 337 | F | A | 0.7877 | |
| 338 | I | A | 0.0000 | |
| 339 | A | A | -0.4495 | |
| 340 | F | A | 0.0000 | |
| 341 | S | A | -0.6392 | |
| 342 | V | A | 0.0000 | |
| 343 | G | A | -1.1772 | |
| 344 | W | A | 0.0000 | |
| 345 | N | A | -2.6179 | |
| 346 | N | A | -1.6560 | |
| 347 | S | A | -1.0689 | |
| 348 | T | A | -1.2794 | |
| 349 | E | A | -2.0432 | |
| 350 | N | A | -2.7011 | |
| 351 | C | A | 0.0000 | |
| 352 | N | A | -2.3771 | |
| 353 | S | A | -1.3961 | |
| 354 | A | A | -0.5929 | |
| 355 | T | A | 0.0000 | |
| 356 | G | A | -0.6204 | |
| 357 | W | A | 0.0000 | |
| 358 | T | A | -0.1060 | |
| 359 | G | A | 0.7299 | |
| 360 | Y | A | 1.2844 | |
| 361 | A | A | 0.0000 | |
| 362 | Q | A | -0.4903 | |
| 363 | V | A | -0.9793 | |
| 364 | N | A | -1.2230 | |
| 365 | G | A | -1.3524 | |
| 366 | N | A | -2.1446 | |
| 367 | N | A | -1.5701 | |
| 368 | T | A | 0.0000 | |
| 369 | E | A | -0.5119 | |
| 370 | I | A | 0.0000 | |
| 371 | V | A | 0.3222 | |
| 372 | T | A | 0.0000 | |
| 373 | S | A | -0.9109 | |
| 374 | W | A | 0.0000 | |
| 375 | N | A | -1.0462 | |
| 376 | L | A | 0.0000 | |
| 377 | A | A | -0.2455 | |
| 378 | Y | A | -1.0382 | |
| 379 | E | A | -2.1352 | |
| 380 | G | A | -1.4957 | |
| 381 | G | A | -1.3627 | |
| 382 | S | A | -0.9176 | |
| 383 | G | A | -1.1007 | |
| 384 | P | A | -0.8405 | |
| 385 | A | A | -0.0764 | |
| 386 | I | A | 0.9028 | |
| 387 | E | A | -0.8058 | |
| 388 | Q | A | -1.6844 | |
| 389 | G | A | -1.6297 | |
| 390 | Q | A | -1.6829 | |
| 391 | D | A | 0.0000 | |
| 392 | T | A | -0.6776 | |
| 393 | F | A | 0.0000 | |
| 394 | Q | A | -0.7889 | |
| 395 | Y | A | 0.0000 | |
| 396 | V | A | 0.3795 | |
| 397 | P | A | -0.4474 | |
| 398 | T | A | -0.7370 | |
| 399 | T | A | -1.5765 | |
| 400 | E | A | -3.1195 | |
| 401 | N | A | -2.8452 | |
| 402 | K | A | -2.5590 | |
| 403 | S | A | -0.9014 | |
| 404 | L | A | 0.5902 | |
| 405 | L | A | 0.4591 | |
| 406 | K | A | -1.7337 | |
| 407 | D | A | -2.5193 | |
| 408 | T | A | -2.1224 | |
| 409 | H | A | -2.7578 | |
| 410 | H | A | -2.6666 | |
| 411 | H | A | -2.6765 | |
| 412 | H | A | -2.6882 | |
| 413 | H | A | -2.3866 | |
| 414 | H | A | -1.8898 |
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 | -0.5903 | 5.393 | View | CSV | PDB |
| 4.5 | -0.6804 | 5.393 | View | CSV | PDB |
| 5.0 | -0.7855 | 5.393 | View | CSV | PDB |
| 5.5 | -0.8807 | 5.393 | View | CSV | PDB |
| 6.0 | -0.9406 | 5.393 | View | CSV | PDB |
| 6.5 | -0.9545 | 5.393 | View | CSV | PDB |
| 7.0 | -0.9323 | 5.393 | View | CSV | PDB |
| 7.5 | -0.8906 | 5.393 | View | CSV | PDB |
| 8.0 | -0.8381 | 5.393 | View | CSV | PDB |
| 8.5 | -0.775 | 5.393 | View | CSV | PDB |
| 9.0 | -0.6994 | 5.393 | 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