| Chain sequence(s) |
A: MHHHHHHFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTGGGGSGGGGSEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFNGGGGSGGGGSDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSI
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 (00:10:00)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/eea7ad7254cd0af/tmp/folded.pdb (00:10:00)
[INFO] Main: Simulation completed successfully. (00:16:01)
|
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 | 0.1689 | |
| 2 | H | A | -1.3593 | |
| 3 | H | A | -2.0829 | |
| 4 | H | A | -2.5119 | |
| 5 | H | A | -2.6476 | |
| 6 | H | A | -2.4615 | |
| 7 | H | A | -2.1140 | |
| 8 | F | A | -1.4339 | |
| 9 | D | A | -2.1398 | |
| 10 | A | A | -1.6696 | |
| 11 | S | A | -1.9880 | |
| 12 | N | A | -2.2688 | |
| 13 | F | A | 0.0000 | |
| 14 | K | A | -2.3455 | |
| 15 | D | A | -1.2979 | |
| 16 | F | A | -0.5225 | |
| 17 | S | A | -0.6469 | |
| 18 | S | A | -1.0716 | |
| 19 | I | A | 0.0000 | |
| 20 | A | A | -0.4732 | |
| 21 | S | A | -0.8912 | |
| 22 | A | A | -0.8941 | |
| 23 | S | A | -0.7121 | |
| 24 | S | A | 0.0000 | |
| 25 | S | A | -0.1340 | |
| 26 | W | A | 0.0000 | |
| 27 | Q | A | -1.1288 | |
| 28 | N | A | 0.0000 | |
| 29 | Q | A | -1.7996 | |
| 30 | S | A | -1.2886 | |
| 31 | G | A | -1.2044 | |
| 32 | S | A | 0.0000 | |
| 33 | T | A | -0.8042 | |
| 34 | M | A | 0.0000 | |
| 35 | I | A | -0.0805 | |
| 36 | I | A | 0.0000 | |
| 37 | Q | A | -1.5766 | |
| 38 | V | A | 0.0000 | |
| 39 | D | A | -0.7628 | |
| 40 | S | A | 0.3279 | |
| 41 | F | A | 1.1185 | |
| 42 | G | A | 0.0000 | |
| 43 | N | A | -1.1327 | |
| 44 | V | A | 0.0000 | |
| 45 | S | A | -1.1341 | |
| 46 | G | A | -0.7744 | |
| 47 | Q | A | -0.8072 | |
| 48 | Y | A | 0.0000 | |
| 49 | V | A | 0.0000 | |
| 50 | N | A | 0.0000 | |
| 51 | R | A | -2.2013 | |
| 52 | A | A | -1.7062 | |
| 53 | Q | A | -1.8198 | |
| 54 | G | A | -1.3202 | |
| 55 | T | A | -1.0305 | |
| 56 | G | A | -1.3395 | |
| 57 | C | A | 0.0000 | |
| 58 | Q | A | -1.9471 | |
| 59 | N | A | -1.9027 | |
| 60 | S | A | -1.3361 | |
| 61 | P | A | -1.0771 | |
| 62 | Y | A | 0.0000 | |
| 63 | P | A | -0.8874 | |
| 64 | L | A | 0.0000 | |
| 65 | T | A | -0.9391 | |
| 66 | G | A | 0.0000 | |
| 67 | R | A | -1.8985 | |
| 68 | V | A | 0.0000 | |
| 69 | N | A | -1.0143 | |
| 70 | G | A | -0.5987 | |
| 71 | T | A | 0.0323 | |
| 72 | F | A | 1.1369 | |
| 73 | I | A | 0.0000 | |
| 74 | A | A | -0.4108 | |
| 75 | F | A | 0.0000 | |
| 76 | S | A | -0.6137 | |
| 77 | V | A | 0.0000 | |
| 78 | G | A | -1.1538 | |
| 79 | W | A | 0.0000 | |
| 80 | N | A | -2.6417 | |
| 81 | N | A | -1.7682 | |
| 82 | S | A | -1.1671 | |
| 83 | T | A | -1.3810 | |
| 84 | E | A | -2.2791 | |
| 85 | N | A | -2.7598 | |
| 86 | C | A | -1.8956 | |
| 87 | N | A | -2.3066 | |
| 88 | S | A | -1.3363 | |
| 89 | A | A | -0.5119 | |
| 90 | T | A | 0.0000 | |
| 91 | G | A | -0.5592 | |
| 92 | W | A | 0.0000 | |
| 93 | T | A | -0.0325 | |
| 94 | G | A | 0.0000 | |
| 95 | Y | A | 1.1726 | |
| 96 | A | A | 0.0000 | |
| 97 | Q | A | -0.5602 | |
| 98 | V | A | -1.1870 | |
| 99 | N | A | -1.7083 | |
| 100 | G | A | -1.6387 | |
| 101 | N | A | -2.1356 | |
| 102 | N | A | -1.6155 | |
| 103 | T | A | 0.0000 | |
| 104 | E | A | 0.0000 | |
| 105 | I | A | 0.0000 | |
| 106 | V | A | 0.2873 | |
| 107 | T | A | 0.0000 | |
| 108 | S | A | -0.8392 | |
| 109 | W | A | -1.0867 | |
| 110 | N | A | -0.9171 | |
| 111 | L | A | 0.0000 | |
| 112 | A | A | -0.1464 | |
| 113 | Y | A | -0.6557 | |
| 114 | E | A | -1.9577 | |
| 115 | G | A | -1.1293 | |
| 116 | G | A | -1.1108 | |
| 117 | S | A | -0.9278 | |
| 118 | G | A | -0.8975 | |
| 119 | P | A | -0.8109 | |
| 120 | A | A | -0.0354 | |
| 121 | I | A | 0.9632 | |
| 122 | E | A | -0.5361 | |
| 123 | Q | A | -1.6165 | |
| 124 | G | A | -1.5838 | |
| 125 | Q | A | -1.6609 | |
| 126 | D | A | 0.0000 | |
| 127 | T | A | -0.7447 | |
| 128 | F | A | 0.0000 | |
| 129 | Q | A | -1.1622 | |
| 130 | Y | A | -0.1641 | |
| 131 | V | A | 0.4505 | |
| 132 | P | A | -0.3687 | |
| 133 | T | A | -0.7474 | |
| 134 | T | A | -1.5121 | |
| 135 | E | A | -3.0394 | |
| 136 | N | A | -2.5674 | |
| 137 | K | A | -2.5682 | |
| 138 | S | A | -0.9916 | |
| 139 | L | A | 0.9004 | |
| 140 | L | A | 0.5947 | |
| 141 | K | A | -1.7082 | |
| 142 | D | A | -2.3089 | |
| 143 | T | A | -1.5113 | |
| 144 | G | A | -1.6482 | |
| 145 | G | A | -1.3001 | |
| 146 | G | A | -1.0702 | |
| 147 | G | A | -1.0459 | |
| 148 | S | A | -0.8652 | |
| 149 | G | A | -1.0407 | |
| 150 | G | A | -1.0695 | |
| 151 | G | A | -1.2567 | |
| 152 | G | A | -1.3782 | |
| 153 | S | A | -1.6873 | |
| 154 | E | A | -2.3406 | |
| 155 | P | A | -1.7646 | |
| 156 | R | A | -1.9415 | |
| 157 | I | A | -0.3961 | |
| 158 | Q | A | -1.7855 | |
| 159 | K | A | -2.1474 | |
| 160 | E | A | -1.0763 | |
| 161 | Y | A | 0.9106 | |
| 162 | Y | A | 1.8899 | |
| 163 | Y | A | 1.8116 | |
| 164 | N | A | 0.1712 | |
| 165 | L | A | 0.3155 | |
| 166 | H | A | -1.8282 | |
| 167 | E | A | -3.0721 | |
| 168 | N | A | -3.0499 | |
| 169 | N | A | -2.9222 | |
| 170 | S | A | -2.0484 | |
| 171 | Q | A | -2.1919 | |
| 172 | A | A | -1.5913 | |
| 173 | N | A | -2.5880 | |
| 174 | H | A | -2.7469 | |
| 175 | N | A | -2.5340 | |
| 176 | K | A | -1.9712 | |
| 177 | F | A | 0.0174 | |
| 178 | H | A | -1.2447 | |
| 179 | E | A | -1.6136 | |
| 180 | M | A | -0.2706 | |
| 181 | P | A | -1.0096 | |
| 182 | E | A | -1.9080 | |
| 183 | Y | A | -0.9838 | |
| 184 | D | A | -2.6239 | |
| 185 | D | A | -2.7263 | |
| 186 | Q | A | -1.9138 | |
| 187 | L | A | -0.0629 | |
| 188 | P | A | -0.4470 | |
| 189 | D | A | -0.9276 | |
| 190 | F | A | 0.6309 | |
| 191 | P | A | -0.8919 | |
| 192 | H | A | -1.9604 | |
| 193 | K | A | -2.9092 | |
| 194 | Q | A | -3.1761 | |
| 195 | L | A | -2.1297 | |
| 196 | E | A | -3.9982 | |
| 197 | E | A | -4.3142 | |
| 198 | E | A | -4.2567 | |
| 199 | Q | A | -3.3728 | |
| 200 | N | A | -2.5910 | |
| 201 | P | A | -1.2165 | |
| 202 | F | A | 0.5284 | |
| 203 | H | A | -1.5747 | |
| 204 | K | A | -1.9069 | |
| 205 | L | A | 0.2034 | |
| 206 | S | A | -0.5525 | |
| 207 | E | A | -1.8177 | |
| 208 | V | A | 0.2527 | |
| 209 | L | A | 0.9101 | |
| 210 | N | A | -1.1088 | |
| 211 | S | A | -0.6343 | |
| 212 | G | A | -0.0644 | |
| 213 | S | A | 0.6932 | |
| 214 | V | A | 2.1950 | |
| 215 | V | A | 3.2552 | |
| 216 | P | A | 2.3850 | |
| 217 | L | A | 2.9050 | |
| 218 | W | A | 2.6570 | |
| 219 | L | A | 2.8310 | |
| 220 | V | A | 3.1105 | |
| 221 | N | A | 1.7216 | |
| 222 | P | A | 2.2152 | |
| 223 | I | A | 3.3819 | |
| 224 | Y | A | 3.1383 | |
| 225 | Y | A | 3.0115 | |
| 226 | V | A | 2.6943 | |
| 227 | L | A | 2.7950 | |
| 228 | E | A | 1.2624 | |
| 229 | L | A | 1.5714 | |
| 230 | F | A | 1.4561 | |
| 231 | P | A | 0.6385 | |
| 232 | R | A | -0.1010 | |
| 233 | A | A | 1.4125 | |
| 234 | I | A | 2.5678 | |
| 235 | S | A | 1.5117 | |
| 236 | Y | A | 1.9765 | |
| 237 | Y | A | 2.4958 | |
| 238 | F | A | 2.4923 | |
| 239 | N | A | 0.2532 | |
| 240 | G | A | -0.1556 | |
| 241 | G | A | -0.6353 | |
| 242 | G | A | -1.1425 | |
| 243 | G | A | -1.0620 | |
| 244 | S | A | -0.9242 | |
| 245 | G | A | -1.0577 | |
| 246 | G | A | -1.0912 | |
| 247 | G | A | -1.0622 | |
| 248 | G | A | -1.4996 | |
| 249 | S | A | -2.1454 | |
| 250 | D | A | -3.1491 | |
| 251 | D | A | -3.4501 | |
| 252 | R | A | -2.8740 | |
| 253 | F | A | -0.6522 | |
| 254 | N | A | -1.9260 | |
| 255 | D | A | -1.3723 | |
| 256 | V | A | 0.7247 | |
| 257 | N | A | -0.9102 | |
| 258 | T | A | -0.3841 | |
| 259 | I | A | 0.4793 | |
| 260 | N | A | -2.0587 | |
| 261 | K | A | -2.9332 | |
| 262 | K | A | -2.8431 | |
| 263 | Q | A | -1.8753 | |
| 264 | F | A | -0.0148 | |
| 265 | T | A | -1.2133 | |
| 266 | E | A | -2.1974 | |
| 267 | E | A | -2.5370 | |
| 268 | E | A | -1.2494 | |
| 269 | F | A | 0.6854 | |
| 270 | S | A | -0.7329 | |
| 271 | R | A | -1.5926 | |
| 272 | L | A | 0.5280 | |
| 273 | I | A | 0.8778 | |
| 274 | N | A | -0.7865 | |
| 275 | S | A | -0.4236 | |
| 276 | M | A | 0.0776 | |
| 277 | L | A | 0.0827 | |
| 278 | K | A | -1.8932 | |
| 279 | E | A | -2.5971 | |
| 280 | Y | A | -0.6706 | |
| 281 | I | A | -0.8786 | |
| 282 | E | A | -3.6350 | |
| 283 | D | A | -4.3577 | |
| 284 | N | A | -3.7905 | |
| 285 | K | A | -4.7779 | |
| 286 | K | A | -5.1034 | |
| 287 | D | A | -5.0525 | |
| 288 | K | A | -4.5777 | |
| 289 | H | A | -3.2050 | |
| 290 | P | A | -1.9527 | |
| 291 | T | A | -1.7439 | |
| 292 | Q | A | -2.2840 | |
| 293 | K | A | -2.4301 | |
| 294 | T | A | -1.5135 | |
| 295 | T | A | -1.2930 | |
| 296 | P | A | -1.4213 | |
| 297 | K | A | -1.9994 | |
| 298 | P | A | -1.2340 | |
| 299 | T | A | -0.9395 | |
| 300 | T | A | -1.0044 | |
| 301 | P | A | -1.2327 | |
| 302 | K | A | -2.0517 | |
| 303 | Q | A | -1.6390 | |
| 304 | I | A | -0.0887 | |
| 305 | N | A | -1.7379 | |
| 306 | D | A | -2.3114 | |
| 307 | G | A | -1.8872 | |
| 308 | T | A | -1.3371 | |
| 309 | S | A | -1.6872 | |
| 310 | D | A | -2.8012 | |
| 311 | K | A | -2.7191 | |
| 312 | T | A | -1.8323 | |
| 313 | S | A | -1.5033 | |
| 314 | D | A | -2.1673 | |
| 315 | T | A | -1.2900 | |
| 316 | H | A | -0.9683 | |
| 317 | T | A | 0.0143 | |
| 318 | I | A | 0.4513 | |
| 319 | K | A | -1.6549 | |
| 320 | R | A | -2.2418 | |
| 321 | T | A | -1.4255 | |
| 322 | T | A | -1.0537 | |
| 323 | P | A | -1.2005 | |
| 324 | K | A | -1.9870 | |
| 325 | P | A | -1.1847 | |
| 326 | T | A | -0.8806 | |
| 327 | T | A | -0.7886 | |
| 328 | P | A | -1.2121 | |
| 329 | K | A | -1.9614 | |
| 330 | Q | A | -1.4132 | |
| 331 | I | A | -0.0136 | |
| 332 | N | A | -1.5477 | |
| 333 | D | A | -2.1984 | |
| 334 | G | A | -1.6793 | |
| 335 | T | A | -1.2710 | |
| 336 | S | A | -1.6281 | |
| 337 | D | A | -2.7781 | |
| 338 | K | A | -2.7118 | |
| 339 | T | A | -1.7810 | |
| 340 | S | A | -1.8739 | |
| 341 | D | A | -2.1963 | |
| 342 | T | A | -1.2848 | |
| 343 | H | A | -1.2125 | |
| 344 | T | A | -0.3816 | |
| 345 | I | A | 0.4802 | |
| 346 | K | A | -1.7533 | |
| 347 | R | A | -2.3099 | |
| 348 | T | A | -1.3383 | |
| 349 | T | A | -1.3508 | |
| 350 | P | A | -1.4195 | |
| 351 | K | A | -1.9962 | |
| 352 | P | A | -1.2321 | |
| 353 | T | A | -0.9719 | |
| 354 | T | A | -1.0232 | |
| 355 | P | A | -1.2216 | |
| 356 | K | A | -2.0638 | |
| 357 | Q | A | -1.7222 | |
| 358 | I | A | -0.2372 | |
| 359 | N | A | -1.8309 | |
| 360 | D | A | -2.3021 | |
| 361 | G | A | -1.7316 | |
| 362 | T | A | -1.8121 | |
| 363 | S | A | -1.9711 | |
| 364 | D | A | -3.0812 | |
| 365 | K | A | -3.1655 | |
| 366 | P | A | -2.4189 | |
| 367 | K | A | -2.4762 | |
| 368 | S | A | -0.7673 | |
| 369 | I | A | 1.0542 | |
| 370 | A | A | 0.8159 | |
| 371 | D | A | -0.0043 | |
| 372 | I | A | 2.5958 | |
| 373 | F | A | 3.5909 | |
| 374 | L | A | 2.7573 | |
| 375 | I | A | 1.9536 | |
| 376 | N | A | -1.0915 | |
| 377 | K | A | -2.1527 | |
| 378 | P | A | -1.3067 | |
| 379 | K | A | -1.8588 | |
| 380 | V | A | 0.7723 | |
| 381 | P | A | 1.0086 | |
| 382 | L | A | 1.6920 | |
| 383 | W | A | 2.9011 | |
| 384 | I | A | 3.5170 | |
| 385 | V | A | 3.0700 | |
| 386 | N | A | 1.4452 | |
| 387 | P | A | 1.7847 | |
| 388 | L | A | 1.7560 | |
| 389 | Y | A | 1.9051 | |
| 390 | Y | A | 2.0645 | |
| 391 | M | A | 1.8132 | |
| 392 | V | A | 2.7270 | |
| 393 | E | A | 1.5279 | |
| 394 | K | A | 0.8543 | |
| 395 | F | A | 2.8147 | |
| 396 | V | A | 2.7511 | |
| 397 | Q | A | 1.7058 | |
| 398 | I | A | 3.1752 | |
| 399 | M | A | 2.4804 | |
| 400 | G | A | 1.4127 | |
| 401 | Y | A | 1.9109 | |
| 402 | L | A | 2.2571 | |
| 403 | L | A | 0.6846 | |
| 404 | E | A | -2.0007 | |
| 405 | D | A | -3.0261 | |
| 406 | D | A | -3.5280 | |
| 407 | D | A | -2.9969 | |
| 408 | T | A | -1.2051 | |
| 409 | L | A | 0.2153 | |
| 410 | E | A | -0.6653 | |
| 411 | L | A | 0.8551 | |
| 412 | N | A | -0.3122 | |
| 413 | L | A | 0.9626 | |
| 414 | P | A | 0.5423 | |
| 415 | K | A | -0.2270 | |
| 416 | Y | A | 1.2285 | |
| 417 | Y | A | 1.6749 | |
| 418 | Y | A | 0.9127 | |
| 419 | D | A | -1.0369 | |
| 420 | K | A | -1.4436 | |
| 421 | S | A | -0.4351 | |
| 422 | I | A | 1.1170 |
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 | -0.202 | 7.2831 | View | CSV | PDB |
| 4.5 | -0.2935 | 7.1639 | View | CSV | PDB |
| 5.0 | -0.4 | 7.0335 | View | CSV | PDB |
| 5.5 | -0.4968 | 6.8991 | View | CSV | PDB |
| 6.0 | -0.5595 | 6.7635 | View | CSV | PDB |
| 6.5 | -0.5765 | 6.6277 | View | CSV | PDB |
| 7.0 | -0.5568 | 6.4928 | View | CSV | PDB |
| 7.5 | -0.5181 | 6.3861 | View | CSV | PDB |
| 8.0 | -0.4699 | 6.3861 | View | CSV | PDB |
| 8.5 | -0.4122 | 6.3859 | View | CSV | PDB |
| 9.0 | -0.3421 | 6.3854 | 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