| Chain sequence(s) |
A: MHHHHHHFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTAEAAAKEAAAKAEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFNAEAAAKEAAAKADDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSI
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 (00:10:25)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/33aa04d7fcdaa2/tmp/folded.pdb (00:10:25)
[INFO] Main: Simulation completed successfully. (00:16:20)
|
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 | 0.1719 | |
| 2 | H | A | -1.3683 | |
| 3 | H | A | -2.0971 | |
| 4 | H | A | -2.5146 | |
| 5 | H | A | -2.6515 | |
| 6 | H | A | -2.5373 | |
| 7 | H | A | -2.2055 | |
| 8 | F | A | -1.6520 | |
| 9 | D | A | -2.6736 | |
| 10 | A | A | -1.9738 | |
| 11 | S | A | -2.0498 | |
| 12 | N | A | -2.4560 | |
| 13 | F | A | 0.0000 | |
| 14 | K | A | -2.3695 | |
| 15 | D | A | -1.1633 | |
| 16 | F | A | -0.3393 | |
| 17 | S | A | -0.5866 | |
| 18 | S | A | -1.1813 | |
| 19 | I | A | 0.0000 | |
| 20 | A | A | -0.5685 | |
| 21 | S | A | -1.0287 | |
| 22 | A | A | -1.0601 | |
| 23 | S | A | -0.6312 | |
| 24 | S | A | 0.0000 | |
| 25 | S | A | -0.1374 | |
| 26 | W | A | 0.0000 | |
| 27 | Q | A | -0.9413 | |
| 28 | N | A | 0.0000 | |
| 29 | Q | A | -1.7557 | |
| 30 | S | A | -1.1902 | |
| 31 | G | A | -1.0261 | |
| 32 | S | A | 0.0000 | |
| 33 | T | A | -0.6444 | |
| 34 | M | A | 0.0000 | |
| 35 | I | A | -0.0161 | |
| 36 | I | A | 0.0000 | |
| 37 | Q | A | -1.5572 | |
| 38 | V | A | 0.0000 | |
| 39 | D | A | -0.8351 | |
| 40 | S | A | 0.2865 | |
| 41 | F | A | 1.1171 | |
| 42 | G | A | 0.0000 | |
| 43 | N | A | -1.1572 | |
| 44 | V | A | 0.0000 | |
| 45 | S | A | -1.1840 | |
| 46 | G | A | -0.7480 | |
| 47 | Q | A | -0.7507 | |
| 48 | Y | A | 0.0000 | |
| 49 | V | A | 0.0000 | |
| 50 | N | A | 0.0000 | |
| 51 | R | A | -1.9593 | |
| 52 | A | A | -1.6160 | |
| 53 | Q | A | -1.8138 | |
| 54 | G | A | -1.3437 | |
| 55 | T | A | -1.0838 | |
| 56 | G | A | -1.4897 | |
| 57 | C | A | 0.0000 | |
| 58 | Q | A | -2.2179 | |
| 59 | N | A | -1.9458 | |
| 60 | S | A | 0.0000 | |
| 61 | P | A | -1.0297 | |
| 62 | Y | A | 0.0000 | |
| 63 | P | A | -0.8287 | |
| 64 | L | A | 0.0000 | |
| 65 | T | A | -0.9774 | |
| 66 | G | A | -1.1950 | |
| 67 | R | A | -1.8927 | |
| 68 | V | A | -0.7797 | |
| 69 | N | A | -0.9291 | |
| 70 | G | A | -0.4672 | |
| 71 | T | A | 0.0551 | |
| 72 | F | A | 1.0075 | |
| 73 | I | A | 0.0000 | |
| 74 | A | A | -0.4258 | |
| 75 | F | A | 0.0000 | |
| 76 | S | A | -0.6202 | |
| 77 | V | A | 0.0000 | |
| 78 | G | A | -1.0863 | |
| 79 | W | A | 0.0000 | |
| 80 | N | A | -2.6443 | |
| 81 | N | A | -1.8434 | |
| 82 | S | A | -1.2711 | |
| 83 | T | A | -1.6270 | |
| 84 | E | A | -2.7193 | |
| 85 | N | A | -2.7166 | |
| 86 | C | A | -1.8030 | |
| 87 | N | A | -2.2249 | |
| 88 | S | A | -0.9360 | |
| 89 | A | A | -0.4432 | |
| 90 | T | A | 0.0000 | |
| 91 | G | A | -0.5577 | |
| 92 | W | A | 0.0000 | |
| 93 | T | A | -0.0735 | |
| 94 | G | A | 0.0000 | |
| 95 | Y | A | 1.1041 | |
| 96 | A | A | 0.0000 | |
| 97 | Q | A | -0.7092 | |
| 98 | V | A | -1.0990 | |
| 99 | N | A | -1.1824 | |
| 100 | G | A | -1.3589 | |
| 101 | N | A | -2.0484 | |
| 102 | N | A | -1.6470 | |
| 103 | T | A | 0.0000 | |
| 104 | E | A | -0.7767 | |
| 105 | I | A | 0.0000 | |
| 106 | V | A | 0.0920 | |
| 107 | T | A | 0.0000 | |
| 108 | S | A | -0.9545 | |
| 109 | W | A | -1.1605 | |
| 110 | N | A | -0.9586 | |
| 111 | L | A | -0.0352 | |
| 112 | A | A | -0.0516 | |
| 113 | Y | A | -0.5204 | |
| 114 | E | A | -1.8731 | |
| 115 | G | A | -1.0773 | |
| 116 | G | A | -1.0832 | |
| 117 | S | A | -0.9173 | |
| 118 | G | A | -1.0731 | |
| 119 | P | A | -0.7076 | |
| 120 | A | A | -0.0162 | |
| 121 | I | A | 0.9346 | |
| 122 | E | A | -0.6708 | |
| 123 | Q | A | -1.7272 | |
| 124 | G | A | -1.6983 | |
| 125 | Q | A | -1.7916 | |
| 126 | D | A | -1.1761 | |
| 127 | T | A | -0.8703 | |
| 128 | F | A | 0.0000 | |
| 129 | Q | A | -1.2076 | |
| 130 | Y | A | 0.0000 | |
| 131 | V | A | 0.2640 | |
| 132 | P | A | -0.5520 | |
| 133 | T | A | -0.7711 | |
| 134 | T | A | -1.5441 | |
| 135 | E | A | -2.9828 | |
| 136 | N | A | -2.8165 | |
| 137 | K | A | -2.7378 | |
| 138 | S | A | -1.1103 | |
| 139 | L | A | 0.4834 | |
| 140 | L | A | 0.3817 | |
| 141 | K | A | -2.1050 | |
| 142 | D | A | -2.5272 | |
| 143 | T | A | -1.2547 | |
| 144 | A | A | -1.7787 | |
| 145 | E | A | -3.3082 | |
| 146 | A | A | -2.4114 | |
| 147 | A | A | -2.0738 | |
| 148 | A | A | -2.2710 | |
| 149 | K | A | -3.1970 | |
| 150 | E | A | -3.2342 | |
| 151 | A | A | -2.3221 | |
| 152 | A | A | -2.0891 | |
| 153 | A | A | -2.5944 | |
| 154 | K | A | -3.0248 | |
| 155 | A | A | -2.2733 | |
| 156 | E | A | -2.5740 | |
| 157 | P | A | -2.4140 | |
| 158 | R | A | -2.6377 | |
| 159 | I | A | -0.4806 | |
| 160 | Q | A | -0.9146 | |
| 161 | K | A | -1.5748 | |
| 162 | E | A | -1.1122 | |
| 163 | Y | A | 0.7557 | |
| 164 | Y | A | 1.0379 | |
| 165 | Y | A | 0.1934 | |
| 166 | N | A | -1.2426 | |
| 167 | L | A | -0.6462 | |
| 168 | H | A | -1.7955 | |
| 169 | E | A | -3.0645 | |
| 170 | N | A | -3.1847 | |
| 171 | N | A | -3.0299 | |
| 172 | S | A | -2.3089 | |
| 173 | Q | A | -2.2388 | |
| 174 | A | A | -1.8951 | |
| 175 | N | A | -2.3799 | |
| 176 | H | A | -2.7268 | |
| 177 | N | A | -2.4995 | |
| 178 | K | A | -1.8436 | |
| 179 | F | A | 0.0444 | |
| 180 | H | A | -1.2849 | |
| 181 | E | A | -1.6361 | |
| 182 | M | A | -0.2210 | |
| 183 | P | A | -1.0825 | |
| 184 | E | A | -1.9081 | |
| 185 | Y | A | -0.9735 | |
| 186 | D | A | -2.6494 | |
| 187 | D | A | -2.7694 | |
| 188 | Q | A | -1.9700 | |
| 189 | L | A | -0.0492 | |
| 190 | P | A | -0.3825 | |
| 191 | D | A | -0.9208 | |
| 192 | F | A | 0.6052 | |
| 193 | P | A | -0.9113 | |
| 194 | H | A | -1.8276 | |
| 195 | K | A | -2.3961 | |
| 196 | Q | A | -2.3778 | |
| 197 | L | A | -1.3085 | |
| 198 | E | A | -3.1874 | |
| 199 | E | A | -3.8067 | |
| 200 | E | A | -3.8406 | |
| 201 | Q | A | -3.4992 | |
| 202 | N | A | -2.0599 | |
| 203 | P | A | -0.8396 | |
| 204 | F | A | 0.5453 | |
| 205 | H | A | -1.3750 | |
| 206 | K | A | -2.0009 | |
| 207 | L | A | 0.0371 | |
| 208 | S | A | -0.6948 | |
| 209 | E | A | -2.0110 | |
| 210 | V | A | -0.1665 | |
| 211 | L | A | 0.2827 | |
| 212 | N | A | -1.4390 | |
| 213 | S | A | -0.8757 | |
| 214 | G | A | -0.3279 | |
| 215 | S | A | 0.4010 | |
| 216 | V | A | 1.7252 | |
| 217 | V | A | 3.3257 | |
| 218 | P | A | 2.8182 | |
| 219 | L | A | 3.4356 | |
| 220 | W | A | 3.7623 | |
| 221 | L | A | 3.7043 | |
| 222 | V | A | 3.7283 | |
| 223 | N | A | 2.4821 | |
| 224 | P | A | 2.9908 | |
| 225 | I | A | 3.5538 | |
| 226 | Y | A | 3.4945 | |
| 227 | Y | A | 3.9593 | |
| 228 | V | A | 3.7328 | |
| 229 | L | A | 3.3202 | |
| 230 | E | A | 1.3855 | |
| 231 | L | A | 2.2010 | |
| 232 | F | A | 2.5906 | |
| 233 | P | A | 1.0048 | |
| 234 | R | A | 0.3012 | |
| 235 | A | A | 1.2531 | |
| 236 | I | A | 1.9573 | |
| 237 | S | A | 1.3251 | |
| 238 | Y | A | 1.7649 | |
| 239 | Y | A | 2.2616 | |
| 240 | F | A | 2.0986 | |
| 241 | N | A | 0.2248 | |
| 242 | A | A | 0.0919 | |
| 243 | E | A | -0.7877 | |
| 244 | A | A | -1.0172 | |
| 245 | A | A | -1.2656 | |
| 246 | A | A | -1.7489 | |
| 247 | K | A | -3.0836 | |
| 248 | E | A | -3.0995 | |
| 249 | A | A | -2.2136 | |
| 250 | A | A | -2.2753 | |
| 251 | A | A | -2.9875 | |
| 252 | K | A | -3.7095 | |
| 253 | A | A | -2.7714 | |
| 254 | D | A | -3.3989 | |
| 255 | D | A | -3.7226 | |
| 256 | R | A | -3.1866 | |
| 257 | F | A | -0.8742 | |
| 258 | N | A | -2.1365 | |
| 259 | D | A | -1.4780 | |
| 260 | V | A | 0.5396 | |
| 261 | N | A | -0.6155 | |
| 262 | T | A | -0.0647 | |
| 263 | I | A | 0.6487 | |
| 264 | N | A | -1.8529 | |
| 265 | K | A | -2.7528 | |
| 266 | K | A | -2.7296 | |
| 267 | Q | A | -1.9476 | |
| 268 | F | A | 0.1621 | |
| 269 | T | A | -1.1160 | |
| 270 | E | A | -2.2848 | |
| 271 | E | A | -2.4939 | |
| 272 | E | A | -1.2884 | |
| 273 | F | A | 0.2219 | |
| 274 | S | A | -1.1462 | |
| 275 | R | A | -1.8036 | |
| 276 | L | A | 0.0975 | |
| 277 | I | A | 0.6101 | |
| 278 | N | A | -0.8366 | |
| 279 | S | A | -0.4803 | |
| 280 | M | A | 0.0933 | |
| 281 | L | A | 0.2056 | |
| 282 | K | A | -1.7691 | |
| 283 | E | A | -2.4520 | |
| 284 | Y | A | -0.5839 | |
| 285 | I | A | -0.7658 | |
| 286 | E | A | -3.8479 | |
| 287 | D | A | -4.4870 | |
| 288 | N | A | -4.2919 | |
| 289 | K | A | -4.9884 | |
| 290 | K | A | -5.3071 | |
| 291 | D | A | -5.1983 | |
| 292 | K | A | -4.5154 | |
| 293 | H | A | -3.1914 | |
| 294 | P | A | -1.9143 | |
| 295 | T | A | -1.6189 | |
| 296 | Q | A | -2.2722 | |
| 297 | K | A | -2.4056 | |
| 298 | T | A | -1.4992 | |
| 299 | T | A | -1.1611 | |
| 300 | P | A | -1.3801 | |
| 301 | K | A | -1.9873 | |
| 302 | P | A | -1.2251 | |
| 303 | T | A | -0.9214 | |
| 304 | T | A | -0.8150 | |
| 305 | P | A | -1.2527 | |
| 306 | K | A | -2.0749 | |
| 307 | Q | A | -1.4341 | |
| 308 | I | A | -0.0342 | |
| 309 | N | A | -1.7357 | |
| 310 | D | A | -2.2053 | |
| 311 | G | A | -1.9321 | |
| 312 | T | A | -1.3717 | |
| 313 | S | A | -1.6796 | |
| 314 | D | A | -2.8088 | |
| 315 | K | A | -2.7159 | |
| 316 | T | A | -1.8149 | |
| 317 | S | A | -1.6047 | |
| 318 | D | A | -2.1877 | |
| 319 | T | A | -1.2907 | |
| 320 | H | A | -1.1939 | |
| 321 | T | A | -0.3947 | |
| 322 | I | A | 0.4477 | |
| 323 | K | A | -1.7673 | |
| 324 | R | A | -2.2722 | |
| 325 | T | A | -1.4733 | |
| 326 | T | A | -1.2146 | |
| 327 | P | A | -1.3993 | |
| 328 | K | A | -1.9904 | |
| 329 | P | A | -1.2161 | |
| 330 | T | A | -0.9393 | |
| 331 | T | A | -0.8049 | |
| 332 | P | A | -1.2359 | |
| 333 | K | A | -2.0705 | |
| 334 | Q | A | -1.6355 | |
| 335 | I | A | -0.0519 | |
| 336 | N | A | -1.7630 | |
| 337 | D | A | -2.3291 | |
| 338 | G | A | -1.6889 | |
| 339 | T | A | -1.3899 | |
| 340 | S | A | -1.6958 | |
| 341 | D | A | -2.7487 | |
| 342 | K | A | -2.9040 | |
| 343 | T | A | -1.8436 | |
| 344 | S | A | -1.6221 | |
| 345 | D | A | -2.3673 | |
| 346 | T | A | -1.4911 | |
| 347 | H | A | -1.0541 | |
| 348 | T | A | -0.3310 | |
| 349 | I | A | 0.4650 | |
| 350 | K | A | -1.6559 | |
| 351 | R | A | -2.2709 | |
| 352 | T | A | -1.4283 | |
| 353 | T | A | -1.0828 | |
| 354 | P | A | -1.3952 | |
| 355 | K | A | -1.9871 | |
| 356 | P | A | -1.2273 | |
| 357 | T | A | -0.9395 | |
| 358 | T | A | -0.8152 | |
| 359 | P | A | -1.2313 | |
| 360 | K | A | -2.0578 | |
| 361 | Q | A | -1.6584 | |
| 362 | I | A | -0.1144 | |
| 363 | N | A | -1.7858 | |
| 364 | D | A | -2.3195 | |
| 365 | G | A | -1.8983 | |
| 366 | T | A | -1.8468 | |
| 367 | S | A | -1.9312 | |
| 368 | D | A | -3.0572 | |
| 369 | K | A | -3.0724 | |
| 370 | P | A | -1.7041 | |
| 371 | K | A | -1.9946 | |
| 372 | S | A | 0.1080 | |
| 373 | I | A | 2.4015 | |
| 374 | A | A | 2.1548 | |
| 375 | D | A | 1.7074 | |
| 376 | I | A | 3.0108 | |
| 377 | F | A | 3.7258 | |
| 378 | L | A | 3.2455 | |
| 379 | I | A | 2.4895 | |
| 380 | N | A | -0.5738 | |
| 381 | K | A | -1.5757 | |
| 382 | P | A | -1.7921 | |
| 383 | K | A | -1.6541 | |
| 384 | V | A | 0.8253 | |
| 385 | P | A | 1.7142 | |
| 386 | L | A | 2.9227 | |
| 387 | W | A | 3.3218 | |
| 388 | I | A | 3.8749 | |
| 389 | V | A | 3.4218 | |
| 390 | N | A | 2.2651 | |
| 391 | P | A | 2.6153 | |
| 392 | L | A | 2.9371 | |
| 393 | Y | A | 3.0402 | |
| 394 | Y | A | 3.2688 | |
| 395 | M | A | 2.8263 | |
| 396 | V | A | 3.3493 | |
| 397 | E | A | 1.3825 | |
| 398 | K | A | 1.2072 | |
| 399 | F | A | 3.1680 | |
| 400 | V | A | 2.7979 | |
| 401 | Q | A | 1.2496 | |
| 402 | I | A | 2.6514 | |
| 403 | M | A | 2.3100 | |
| 404 | G | A | 1.5929 | |
| 405 | Y | A | 2.1754 | |
| 406 | L | A | 2.4214 | |
| 407 | L | A | 1.1582 | |
| 408 | E | A | -1.5923 | |
| 409 | D | A | -3.1403 | |
| 410 | D | A | -3.6082 | |
| 411 | D | A | -3.3659 | |
| 412 | T | A | -1.4998 | |
| 413 | L | A | -0.2818 | |
| 414 | E | A | -0.7017 | |
| 415 | L | A | 0.8125 | |
| 416 | N | A | -0.4233 | |
| 417 | L | A | 0.7720 | |
| 418 | P | A | 0.3915 | |
| 419 | K | A | -0.3356 | |
| 420 | Y | A | 1.4457 | |
| 421 | Y | A | 1.7077 | |
| 422 | Y | A | 1.0047 | |
| 423 | D | A | -0.7375 | |
| 424 | K | A | -1.4408 | |
| 425 | S | A | -0.3445 | |
| 426 | I | A | 1.2018 |
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 | -0.1724 | 6.9534 | View | CSV | PDB |
| 4.5 | -0.2741 | 6.9534 | View | CSV | PDB |
| 5.0 | -0.3993 | 6.9534 | View | CSV | PDB |
| 5.5 | -0.5196 | 6.9534 | View | CSV | PDB |
| 6.0 | -0.605 | 6.9534 | View | CSV | PDB |
| 6.5 | -0.6368 | 6.9534 | View | CSV | PDB |
| 7.0 | -0.6197 | 6.9534 | View | CSV | PDB |
| 7.5 | -0.5734 | 6.9534 | View | CSV | PDB |
| 8.0 | -0.5124 | 6.9533 | View | CSV | PDB |
| 8.5 | -0.4405 | 6.953 | View | CSV | PDB |
| 9.0 | -0.3565 | 6.9953 | 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