| Chain sequence(s) |
A: MATKESKYERVEKVNVDADGATLVKNIGEDRGKEDPGMNFQDKRPANLVPGAPAGVIPNRIESLPTDRAGQRLREHLSESERLRVSRSSTSSKSSSFVEPSLKYRGEIGPIGKNGEFVASSNRQNSSSNVSSSDNSERASPASRNSNPGMNNGMTTQRTTVITESSVQGLGAQRTVPIQPHQQREDHEVITHESHARAPETTVVTIPTTRFESAQLESRRDGRTYTEDKELTIPAPVVAPQIHAHQQVNMSGGTSATIHATTDLHLASEAQINDMGPEEYERYRAKVEALARIHEDETSRKAAAYRNAVEADAELIRQTLERQHMRDIEFRKDLVESSVDRQQQEIRLEAEYAMRALEQERVNARAALDQAMASTNIDVNIDSAIGTTHSQGRVTTTSESRTSQARGPATAAVI
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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:44)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/1d18bc8a024d9f/tmp/folded.pdb (00:07:44)
[INFO] Main: Simulation completed successfully. (00:11:41)
|
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 | 0.8581 | |
| 2 | A | A | -0.1503 | |
| 3 | T | A | -1.1028 | |
| 4 | K | A | -2.7311 | |
| 5 | E | A | -3.0826 | |
| 6 | S | A | -2.9045 | |
| 7 | K | A | -3.0684 | |
| 8 | Y | A | -2.1971 | |
| 9 | E | A | -3.4137 | |
| 10 | R | A | -3.2976 | |
| 11 | V | A | -1.8557 | |
| 12 | E | A | -2.6304 | |
| 13 | K | A | -2.0871 | |
| 14 | V | A | -0.3590 | |
| 15 | N | A | -0.5252 | |
| 16 | V | A | 0.6032 | |
| 17 | D | A | -0.3825 | |
| 18 | A | A | -0.9911 | |
| 19 | D | A | -1.8947 | |
| 20 | G | A | -1.0240 | |
| 21 | A | A | -0.5696 | |
| 22 | T | A | 0.7912 | |
| 23 | L | A | 1.6986 | |
| 24 | V | A | 0.8191 | |
| 25 | K | A | -0.8255 | |
| 26 | N | A | -1.5571 | |
| 27 | I | A | -1.1234 | |
| 28 | G | A | 0.0000 | |
| 29 | E | A | -2.6492 | |
| 30 | D | A | -3.2645 | |
| 31 | R | A | -4.1674 | |
| 32 | G | A | -3.7120 | |
| 33 | K | A | -3.8609 | |
| 34 | E | A | -3.9799 | |
| 35 | D | A | -3.2749 | |
| 36 | P | A | -2.0803 | |
| 37 | G | A | -0.9202 | |
| 38 | M | A | -0.3691 | |
| 39 | N | A | -1.9172 | |
| 40 | F | A | -0.9593 | |
| 41 | Q | A | -2.0602 | |
| 42 | D | A | -2.3089 | |
| 43 | K | A | -2.5890 | |
| 44 | R | A | -1.5927 | |
| 45 | P | A | -1.0364 | |
| 46 | A | A | -0.7308 | |
| 47 | N | A | -0.7685 | |
| 48 | L | A | 0.4461 | |
| 49 | V | A | 1.3730 | |
| 50 | P | A | 0.1575 | |
| 51 | G | A | -0.0261 | |
| 52 | A | A | 0.3141 | |
| 53 | P | A | 0.3632 | |
| 54 | A | A | 0.3925 | |
| 55 | G | A | 0.8254 | |
| 56 | V | A | 2.3766 | |
| 57 | I | A | 2.1985 | |
| 58 | P | A | 0.3333 | |
| 59 | N | A | -1.2151 | |
| 60 | R | A | -1.9250 | |
| 61 | I | A | 0.0448 | |
| 62 | E | A | -1.2986 | |
| 63 | S | A | -0.1223 | |
| 64 | L | A | 0.8595 | |
| 65 | P | A | -0.6575 | |
| 66 | T | A | -1.3455 | |
| 67 | D | A | -2.8278 | |
| 68 | R | A | -3.3739 | |
| 69 | A | A | -2.0796 | |
| 70 | G | A | -2.3879 | |
| 71 | Q | A | -3.2531 | |
| 72 | R | A | -3.1147 | |
| 73 | L | A | -1.2067 | |
| 74 | R | A | -2.8452 | |
| 75 | E | A | -3.1609 | |
| 76 | H | A | -1.9548 | |
| 77 | L | A | -0.4815 | |
| 78 | S | A | -1.9860 | |
| 79 | E | A | -2.7771 | |
| 80 | S | A | -1.9957 | |
| 81 | E | A | -3.0592 | |
| 82 | R | A | -2.6829 | |
| 83 | L | A | -0.5644 | |
| 84 | R | A | -1.2694 | |
| 85 | V | A | 0.4940 | |
| 86 | S | A | -0.5302 | |
| 87 | R | A | -1.9730 | |
| 88 | S | A | -1.2651 | |
| 89 | S | A | -0.8136 | |
| 90 | T | A | -0.3803 | |
| 91 | S | A | -0.7614 | |
| 92 | S | A | -1.2139 | |
| 93 | K | A | -2.0293 | |
| 94 | S | A | -1.0884 | |
| 95 | S | A | -0.1847 | |
| 96 | S | A | 0.6357 | |
| 97 | F | A | 2.2567 | |
| 98 | V | A | 1.7309 | |
| 99 | E | A | -0.5509 | |
| 100 | P | A | -0.3547 | |
| 101 | S | A | -0.1593 | |
| 102 | L | A | 0.4548 | |
| 103 | K | A | -0.9356 | |
| 104 | Y | A | -0.4368 | |
| 105 | R | A | -1.9033 | |
| 106 | G | A | -1.6972 | |
| 107 | E | A | -1.5602 | |
| 108 | I | A | 0.7658 | |
| 109 | G | A | 0.2340 | |
| 110 | P | A | 0.4728 | |
| 111 | I | A | 1.2241 | |
| 112 | G | A | -0.8597 | |
| 113 | K | A | -2.3550 | |
| 114 | N | A | -2.4235 | |
| 115 | G | A | -1.7717 | |
| 116 | E | A | -1.1078 | |
| 117 | F | A | 1.6608 | |
| 118 | V | A | 2.1350 | |
| 119 | A | A | 0.9255 | |
| 120 | S | A | -0.1355 | |
| 121 | S | A | -1.3563 | |
| 122 | N | A | -2.7478 | |
| 123 | R | A | -3.4690 | |
| 124 | Q | A | -3.1337 | |
| 125 | N | A | -2.6421 | |
| 126 | S | A | -1.4882 | |
| 127 | S | A | -0.9989 | |
| 128 | S | A | -0.7732 | |
| 129 | N | A | -0.6316 | |
| 130 | V | A | 0.9031 | |
| 131 | S | A | 0.1491 | |
| 132 | S | A | -0.5264 | |
| 133 | S | A | -1.4007 | |
| 134 | D | A | -2.6556 | |
| 135 | N | A | -2.7340 | |
| 136 | S | A | -2.5101 | |
| 137 | E | A | -3.1287 | |
| 138 | R | A | -2.8425 | |
| 139 | A | A | -1.3613 | |
| 140 | S | A | -0.6851 | |
| 141 | P | A | -0.5584 | |
| 142 | A | A | -0.7711 | |
| 143 | S | A | -1.5066 | |
| 144 | R | A | -2.7900 | |
| 145 | N | A | -2.6638 | |
| 146 | S | A | -2.0853 | |
| 147 | N | A | -2.0028 | |
| 148 | P | A | -1.1807 | |
| 149 | G | A | -0.9062 | |
| 150 | M | A | -0.4037 | |
| 151 | N | A | -1.5450 | |
| 152 | N | A | -1.6234 | |
| 153 | G | A | -0.8406 | |
| 154 | M | A | 0.1539 | |
| 155 | T | A | -0.4130 | |
| 156 | T | A | -0.9885 | |
| 157 | Q | A | -2.0469 | |
| 158 | R | A | -2.3123 | |
| 159 | T | A | -0.6473 | |
| 160 | T | A | 0.6692 | |
| 161 | V | A | 2.2734 | |
| 162 | I | A | 2.3044 | |
| 163 | T | A | 0.3937 | |
| 164 | E | A | -1.0581 | |
| 165 | S | A | -0.6319 | |
| 166 | S | A | -0.3073 | |
| 167 | V | A | 0.8094 | |
| 168 | Q | A | -0.3868 | |
| 169 | G | A | 0.0271 | |
| 170 | L | A | 0.9494 | |
| 171 | G | A | -0.3337 | |
| 172 | A | A | -0.9132 | |
| 173 | Q | A | -1.8285 | |
| 174 | R | A | -2.0620 | |
| 175 | T | A | -0.2349 | |
| 176 | V | A | 1.3631 | |
| 177 | P | A | 1.0131 | |
| 178 | I | A | 1.5662 | |
| 179 | Q | A | -0.6173 | |
| 180 | P | A | -1.2640 | |
| 181 | H | A | -2.2932 | |
| 182 | Q | A | -3.2722 | |
| 183 | Q | A | -3.6888 | |
| 184 | R | A | -4.4023 | |
| 185 | E | A | -4.5849 | |
| 186 | D | A | -4.0761 | |
| 187 | H | A | -2.7424 | |
| 188 | E | A | -1.6019 | |
| 189 | V | A | 1.2345 | |
| 190 | I | A | 1.7407 | |
| 191 | T | A | 0.1927 | |
| 192 | H | A | -1.3284 | |
| 193 | E | A | -2.4289 | |
| 194 | S | A | -2.0678 | |
| 195 | H | A | -2.0226 | |
| 196 | A | A | -1.5986 | |
| 197 | R | A | -2.3092 | |
| 198 | A | A | -1.3981 | |
| 199 | P | A | -1.5580 | |
| 200 | E | A | -2.0117 | |
| 201 | T | A | -0.3833 | |
| 202 | T | A | 0.7148 | |
| 203 | V | A | 2.5902 | |
| 204 | V | A | 3.0631 | |
| 205 | T | A | 2.1480 | |
| 206 | I | A | 2.4921 | |
| 207 | P | A | 0.5951 | |
| 208 | T | A | 0.0094 | |
| 209 | T | A | -0.5302 | |
| 210 | R | A | -1.4945 | |
| 211 | F | A | 0.0815 | |
| 212 | E | A | -1.6095 | |
| 213 | S | A | -0.9054 | |
| 214 | A | A | -0.6432 | |
| 215 | Q | A | -1.2318 | |
| 216 | L | A | -0.2440 | |
| 217 | E | A | -2.1287 | |
| 218 | S | A | -2.4159 | |
| 219 | R | A | -3.6278 | |
| 220 | R | A | -4.2165 | |
| 221 | D | A | -3.9431 | |
| 222 | G | A | -2.8334 | |
| 223 | R | A | -2.4952 | |
| 224 | T | A | -0.9356 | |
| 225 | Y | A | 0.0262 | |
| 226 | T | A | -1.2621 | |
| 227 | E | A | -3.0480 | |
| 228 | D | A | -3.6458 | |
| 229 | K | A | -3.5253 | |
| 230 | E | A | -2.3716 | |
| 231 | L | A | 0.4557 | |
| 232 | T | A | 0.8653 | |
| 233 | I | A | 2.0405 | |
| 234 | P | A | 1.0667 | |
| 235 | A | A | 1.0734 | |
| 236 | P | A | 1.3426 | |
| 237 | V | A | 2.4731 | |
| 238 | V | A | 2.3256 | |
| 239 | A | A | 1.1512 | |
| 240 | P | A | 0.1981 | |
| 241 | Q | A | -0.5272 | |
| 242 | I | A | 0.5807 | |
| 243 | H | A | -0.9301 | |
| 244 | A | A | -0.9764 | |
| 245 | H | A | -1.7096 | |
| 246 | Q | A | -2.0618 | |
| 247 | Q | A | -1.6337 | |
| 248 | V | A | -0.4033 | |
| 249 | N | A | -1.2920 | |
| 250 | M | A | -0.3171 | |
| 251 | S | A | -0.5228 | |
| 252 | G | A | -0.8601 | |
| 253 | G | A | -0.9338 | |
| 254 | T | A | -0.5683 | |
| 255 | S | A | -0.5624 | |
| 256 | A | A | -0.2009 | |
| 257 | T | A | -0.3333 | |
| 258 | I | A | 0.5225 | |
| 259 | H | A | -0.7374 | |
| 260 | A | A | -0.6602 | |
| 261 | T | A | -0.4905 | |
| 262 | T | A | -0.5098 | |
| 263 | D | A | -1.1786 | |
| 264 | L | A | 0.4310 | |
| 265 | H | A | -0.4168 | |
| 266 | L | A | 0.2534 | |
| 267 | A | A | -0.4224 | |
| 268 | S | A | -1.4768 | |
| 269 | E | A | -2.4983 | |
| 270 | A | A | -2.0762 | |
| 271 | Q | A | -2.3862 | |
| 272 | I | A | -1.9550 | |
| 273 | N | A | -2.6651 | |
| 274 | D | A | -2.9285 | |
| 275 | M | A | -2.1081 | |
| 276 | G | A | -2.0494 | |
| 277 | P | A | -2.5748 | |
| 278 | E | A | -3.9160 | |
| 279 | E | A | -4.0636 | |
| 280 | Y | A | -3.5957 | |
| 281 | E | A | -4.4824 | |
| 282 | R | A | -4.6576 | |
| 283 | Y | A | -3.2117 | |
| 284 | R | A | -3.9192 | |
| 285 | A | A | -3.1491 | |
| 286 | K | A | -3.1770 | |
| 287 | V | A | -1.9269 | |
| 288 | E | A | -2.8868 | |
| 289 | A | A | -1.7867 | |
| 290 | L | A | -1.1284 | |
| 291 | A | A | -1.9923 | |
| 292 | R | A | -3.0117 | |
| 293 | I | A | -1.2284 | |
| 294 | H | A | -2.8387 | |
| 295 | E | A | -3.9307 | |
| 296 | D | A | -3.8652 | |
| 297 | E | A | -3.7858 | |
| 298 | T | A | -3.1819 | |
| 299 | S | A | -2.8632 | |
| 300 | R | A | -3.9052 | |
| 301 | K | A | -3.3627 | |
| 302 | A | A | -1.9495 | |
| 303 | A | A | -1.7200 | |
| 304 | A | A | -1.4316 | |
| 305 | Y | A | -0.5563 | |
| 306 | R | A | -2.4123 | |
| 307 | N | A | -2.3408 | |
| 308 | A | A | -1.2533 | |
| 309 | V | A | -0.8939 | |
| 310 | E | A | -2.5110 | |
| 311 | A | A | -1.8574 | |
| 312 | D | A | -2.0959 | |
| 313 | A | A | -1.5942 | |
| 314 | E | A | -2.1489 | |
| 315 | L | A | -0.1326 | |
| 316 | I | A | 0.1137 | |
| 317 | R | A | -2.2835 | |
| 318 | Q | A | -2.5349 | |
| 319 | T | A | -1.3334 | |
| 320 | L | A | -1.5183 | |
| 321 | E | A | -3.2528 | |
| 322 | R | A | -3.6747 | |
| 323 | Q | A | -3.4331 | |
| 324 | H | A | -2.7458 | |
| 325 | M | A | -2.4073 | |
| 326 | R | A | -3.4829 | |
| 327 | D | A | -2.6700 | |
| 328 | I | A | -1.7085 | |
| 329 | E | A | -2.9531 | |
| 330 | F | A | -1.8394 | |
| 331 | R | A | -2.5643 | |
| 332 | K | A | -3.2151 | |
| 333 | D | A | -2.5531 | |
| 334 | L | A | -0.3848 | |
| 335 | V | A | -0.2612 | |
| 336 | E | A | -2.1425 | |
| 337 | S | A | -1.7465 | |
| 338 | S | A | -0.9470 | |
| 339 | V | A | -0.5754 | |
| 340 | D | A | -2.7458 | |
| 341 | R | A | -3.3941 | |
| 342 | Q | A | -2.3119 | |
| 343 | Q | A | -2.6787 | |
| 344 | Q | A | -3.2561 | |
| 345 | E | A | -2.7843 | |
| 346 | I | A | -1.7909 | |
| 347 | R | A | -2.8698 | |
| 348 | L | A | -1.4947 | |
| 349 | E | A | -2.3310 | |
| 350 | A | A | -1.7065 | |
| 351 | E | A | -2.1918 | |
| 352 | Y | A | -0.8166 | |
| 353 | A | A | -0.6577 | |
| 354 | M | A | -0.4489 | |
| 355 | R | A | -2.3607 | |
| 356 | A | A | -1.1837 | |
| 357 | L | A | -0.5361 | |
| 358 | E | A | -2.2718 | |
| 359 | Q | A | -3.1086 | |
| 360 | E | A | -3.5236 | |
| 361 | R | A | -3.5369 | |
| 362 | V | A | -1.8366 | |
| 363 | N | A | -2.6780 | |
| 364 | A | A | -2.3998 | |
| 365 | R | A | -2.6233 | |
| 366 | A | A | -1.5550 | |
| 367 | A | A | -0.9035 | |
| 368 | L | A | -0.1879 | |
| 369 | D | A | -1.2637 | |
| 370 | Q | A | -1.4502 | |
| 371 | A | A | -0.5807 | |
| 372 | M | A | 0.0373 | |
| 373 | A | A | -0.4321 | |
| 374 | S | A | -0.3915 | |
| 375 | T | A | -0.4043 | |
| 376 | N | A | -0.5766 | |
| 377 | I | A | 0.8663 | |
| 378 | D | A | -0.4591 | |
| 379 | V | A | 1.0323 | |
| 380 | N | A | -0.3197 | |
| 381 | I | A | 0.7501 | |
| 382 | D | A | -0.8001 | |
| 383 | S | A | -0.1731 | |
| 384 | A | A | 0.5983 | |
| 385 | I | A | 1.4949 | |
| 386 | G | A | 0.1478 | |
| 387 | T | A | -0.1793 | |
| 388 | T | A | -0.7036 | |
| 389 | H | A | -1.5854 | |
| 390 | S | A | -1.7105 | |
| 391 | Q | A | -2.0960 | |
| 392 | G | A | -1.6413 | |
| 393 | R | A | -1.6085 | |
| 394 | V | A | 0.5235 | |
| 395 | T | A | 0.1224 | |
| 396 | T | A | -0.1480 | |
| 397 | T | A | -0.5654 | |
| 398 | S | A | -1.4628 | |
| 399 | E | A | -2.6283 | |
| 400 | S | A | -2.1064 | |
| 401 | R | A | -2.7903 | |
| 402 | T | A | -1.6917 | |
| 403 | S | A | -1.6022 | |
| 404 | Q | A | -2.0811 | |
| 405 | A | A | -1.6290 | |
| 406 | R | A | -2.4354 | |
| 407 | G | A | -1.5926 | |
| 408 | P | A | -0.8921 | |
| 409 | A | A | -0.4273 | |
| 410 | T | A | 0.0823 | |
| 411 | A | A | 0.7289 | |
| 412 | A | A | 1.4191 | |
| 413 | V | A | 2.7767 | |
| 414 | I | A | 2.8860 |
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 | -1.1289 | 4.6424 | View | CSV | PDB |
| 4.5 | -1.2544 | 4.6024 | View | CSV | PDB |
| 5.0 | -1.4168 | 4.5493 | View | CSV | PDB |
| 5.5 | -1.587 | 4.4921 | View | CSV | PDB |
| 6.0 | -1.736 | 4.4396 | View | CSV | PDB |
| 6.5 | -1.8437 | 4.4281 | View | CSV | PDB |
| 7.0 | -1.9061 | 4.4281 | View | CSV | PDB |
| 7.5 | -1.9358 | 4.4281 | View | CSV | PDB |
| 8.0 | -1.9478 | 4.4281 | View | CSV | PDB |
| 8.5 | -1.9482 | 4.4281 | View | CSV | PDB |
| 9.0 | -1.9361 | 4.4281 | 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