| Chain sequence(s) |
A: MKRERGALSRASRALRLAPFVYLLLIQTDPLEGVNITSPVRLIHGTVGKSALLSVQYSSTSSDRPVVKWQLKRDKPVTVVQSIGTEVIGTLRPDYRDRIRLFENGSLLLSDLQLADEGTYEVEISITDDTFTGEKTINLTVDVPISRPQVLVASTTVLELSEAFTLNCSHENGTKPSYTWLKDGKPLLNDSRMLLSPDQKVLTITRVLMEDDDLYSCMVENPISQGRSLPVKITVYRRSSLYIILSTGGIFLLVTLVTVCACWKPSKRKQKKLEKQNSLEYMDQNDDRLKPEADTLPRSGEQERKNPMALYILKDKDSPETEENPAPEPRSATEPGPPGYSVSPAVPGRSPGLPIRSARRYPRSPARSPATGRTHSSPPRAPSSPGRSRSASRTLRTAGVHIIREQDEAGPVEISA
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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:56)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b38dd0ccd1dabcd/tmp/folded.pdb (00:08:56)
[INFO] Main: Simulation completed successfully. (00:14:17)
|
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 | -0.1464 | |
| 2 | K | A | -2.5735 | |
| 3 | R | A | -3.8604 | |
| 4 | E | A | -4.2437 | |
| 5 | R | A | -3.2988 | |
| 6 | G | A | -1.3569 | |
| 7 | A | A | 0.1253 | |
| 8 | L | A | 0.7696 | |
| 9 | S | A | -0.2562 | |
| 10 | R | A | -1.6402 | |
| 11 | A | A | -1.4038 | |
| 12 | S | A | -1.5035 | |
| 13 | R | A | -1.5392 | |
| 14 | A | A | -0.3734 | |
| 15 | L | A | 0.5559 | |
| 16 | R | A | -0.3346 | |
| 17 | L | A | 1.1412 | |
| 18 | A | A | 0.9430 | |
| 19 | P | A | 1.5920 | |
| 20 | F | A | 3.4305 | |
| 21 | V | A | 3.9818 | |
| 22 | Y | A | 4.0465 | |
| 23 | L | A | 4.3995 | |
| 24 | L | A | 4.0482 | |
| 25 | L | A | 3.4800 | |
| 26 | I | A | 2.5773 | |
| 27 | Q | A | -0.1214 | |
| 28 | T | A | -0.5455 | |
| 29 | D | A | -1.8729 | |
| 30 | P | A | -1.0349 | |
| 31 | L | A | 0.1877 | |
| 32 | E | A | -1.4301 | |
| 33 | G | A | -0.4466 | |
| 34 | V | A | 0.0000 | |
| 35 | N | A | -1.6106 | |
| 36 | I | A | 0.0000 | |
| 37 | T | A | -0.9948 | |
| 38 | S | A | -0.7495 | |
| 39 | P | A | -0.4763 | |
| 40 | V | A | -0.2994 | |
| 41 | R | A | -1.5995 | |
| 42 | L | A | -0.5649 | |
| 43 | I | A | -0.2796 | |
| 44 | H | A | -0.5646 | |
| 45 | G | A | 0.0000 | |
| 46 | T | A | 0.0000 | |
| 47 | V | A | -0.6346 | |
| 48 | G | A | -1.9241 | |
| 49 | K | A | -2.6416 | |
| 50 | S | A | -1.4436 | |
| 51 | A | A | 0.0000 | |
| 52 | L | A | 0.6900 | |
| 53 | L | A | 0.0000 | |
| 54 | S | A | -0.0814 | |
| 55 | V | A | 0.0000 | |
| 56 | Q | A | -1.4797 | |
| 57 | Y | A | -1.2325 | |
| 58 | S | A | -0.8283 | |
| 59 | S | A | -1.2195 | |
| 60 | T | A | -0.9350 | |
| 61 | S | A | -1.6273 | |
| 62 | S | A | -1.4907 | |
| 63 | D | A | -2.2740 | |
| 64 | R | A | -1.8985 | |
| 65 | P | A | 0.0000 | |
| 66 | V | A | 0.6260 | |
| 67 | V | A | 0.0000 | |
| 68 | K | A | -0.5899 | |
| 69 | W | A | 0.0000 | |
| 70 | Q | A | -0.7763 | |
| 71 | L | A | 0.0000 | |
| 72 | K | A | -2.1333 | |
| 73 | R | A | -2.7025 | |
| 74 | D | A | -3.1817 | |
| 75 | K | A | -3.0350 | |
| 76 | P | A | -1.9552 | |
| 77 | V | A | -1.0743 | |
| 78 | T | A | -0.7694 | |
| 79 | V | A | 0.0000 | |
| 80 | V | A | 0.0000 | |
| 81 | Q | A | -0.2297 | |
| 82 | S | A | 0.0000 | |
| 83 | I | A | 0.5902 | |
| 84 | G | A | 0.0000 | |
| 85 | T | A | -0.9266 | |
| 86 | E | A | -1.2200 | |
| 87 | V | A | 0.3037 | |
| 88 | I | A | 0.7819 | |
| 89 | G | A | -0.3159 | |
| 90 | T | A | -0.5715 | |
| 91 | L | A | -1.5214 | |
| 92 | R | A | -2.7759 | |
| 93 | P | A | -2.6486 | |
| 94 | D | A | -3.2016 | |
| 95 | Y | A | 0.0000 | |
| 96 | R | A | -3.1166 | |
| 97 | D | A | -3.1512 | |
| 98 | R | A | -2.4906 | |
| 99 | I | A | -1.4739 | |
| 100 | R | A | -1.7028 | |
| 101 | L | A | -0.8280 | |
| 102 | F | A | -0.7901 | |
| 103 | E | A | -1.9126 | |
| 104 | N | A | -1.3425 | |
| 105 | G | A | 0.0000 | |
| 106 | S | A | 0.0000 | |
| 107 | L | A | 0.0000 | |
| 108 | L | A | 0.0859 | |
| 109 | L | A | 0.0000 | |
| 110 | S | A | -2.0294 | |
| 111 | D | A | -3.0352 | |
| 112 | L | A | 0.0000 | |
| 113 | Q | A | -1.2711 | |
| 114 | L | A | 0.8164 | |
| 115 | A | A | -0.0976 | |
| 116 | D | A | 0.0000 | |
| 117 | E | A | -1.1604 | |
| 118 | G | A | -1.0312 | |
| 119 | T | A | -1.2090 | |
| 120 | Y | A | 0.0000 | |
| 121 | E | A | -1.3867 | |
| 122 | V | A | 0.0000 | |
| 123 | E | A | -1.5429 | |
| 124 | I | A | 0.0000 | |
| 125 | S | A | -0.2858 | |
| 126 | I | A | 0.0000 | |
| 127 | T | A | -1.2503 | |
| 128 | D | A | -2.2735 | |
| 129 | D | A | -1.0609 | |
| 130 | T | A | 0.0689 | |
| 131 | F | A | 1.0435 | |
| 132 | T | A | 0.1506 | |
| 133 | G | A | 0.0000 | |
| 134 | E | A | -2.4151 | |
| 135 | K | A | -2.1296 | |
| 136 | T | A | -1.4364 | |
| 137 | I | A | 0.0000 | |
| 138 | N | A | -1.2977 | |
| 139 | L | A | 0.0000 | |
| 140 | T | A | -0.3910 | |
| 141 | V | A | 0.0000 | |
| 142 | D | A | 0.0000 | |
| 143 | V | A | -0.1020 | |
| 144 | P | A | -0.8917 | |
| 145 | I | A | 0.0000 | |
| 146 | S | A | -2.4871 | |
| 147 | R | A | -2.8982 | |
| 148 | P | A | 0.0000 | |
| 149 | Q | A | -1.0511 | |
| 150 | V | A | 0.4709 | |
| 151 | L | A | 1.1384 | |
| 152 | V | A | 0.8447 | |
| 153 | A | A | 0.3885 | |
| 154 | S | A | 0.1722 | |
| 155 | T | A | -0.1450 | |
| 156 | T | A | 0.0255 | |
| 157 | V | A | 0.0000 | |
| 158 | L | A | -0.0681 | |
| 159 | E | A | 0.0000 | |
| 160 | L | A | -0.6323 | |
| 161 | S | A | -1.0446 | |
| 162 | E | A | -2.1349 | |
| 163 | A | A | -1.0951 | |
| 164 | F | A | 0.0000 | |
| 165 | T | A | 0.4082 | |
| 166 | L | A | 0.0000 | |
| 167 | N | A | -0.2568 | |
| 168 | C | A | 0.0000 | |
| 169 | S | A | -1.1481 | |
| 170 | H | A | -2.1524 | |
| 171 | E | A | -3.0088 | |
| 172 | N | A | -2.5271 | |
| 173 | G | A | -1.9926 | |
| 174 | T | A | -1.0608 | |
| 175 | K | A | -1.9821 | |
| 176 | P | A | -1.9305 | |
| 177 | S | A | -1.6051 | |
| 178 | Y | A | 0.0000 | |
| 179 | T | A | -0.6369 | |
| 180 | W | A | 0.0000 | |
| 181 | L | A | 0.0000 | |
| 182 | K | A | -1.5660 | |
| 183 | D | A | -2.6320 | |
| 184 | G | A | -2.0813 | |
| 185 | K | A | -2.2973 | |
| 186 | P | A | -1.1013 | |
| 187 | L | A | -0.2708 | |
| 188 | L | A | 0.5605 | |
| 189 | N | A | -0.6181 | |
| 190 | D | A | -0.4677 | |
| 191 | S | A | -0.3858 | |
| 192 | R | A | -0.5667 | |
| 193 | M | A | 0.0000 | |
| 194 | L | A | 1.1882 | |
| 195 | L | A | 0.7611 | |
| 196 | S | A | -0.4140 | |
| 197 | P | A | -1.0594 | |
| 198 | D | A | -2.2748 | |
| 199 | Q | A | -1.4695 | |
| 200 | K | A | -1.4435 | |
| 201 | V | A | -0.1467 | |
| 202 | L | A | 0.0000 | |
| 203 | T | A | 0.1780 | |
| 204 | I | A | 0.0000 | |
| 205 | T | A | -1.0762 | |
| 206 | R | A | -1.8631 | |
| 207 | V | A | 0.0000 | |
| 208 | L | A | -0.4651 | |
| 209 | M | A | -0.8160 | |
| 210 | E | A | -1.7946 | |
| 211 | D | A | 0.0000 | |
| 212 | D | A | -1.3661 | |
| 213 | D | A | -1.4681 | |
| 214 | L | A | -0.6194 | |
| 215 | Y | A | 0.0000 | |
| 216 | S | A | 0.0000 | |
| 217 | C | A | 0.0000 | |
| 218 | M | A | -1.1076 | |
| 219 | V | A | 0.0000 | |
| 220 | E | A | -1.9230 | |
| 221 | N | A | -1.4174 | |
| 222 | P | A | -0.7785 | |
| 223 | I | A | -0.1675 | |
| 224 | S | A | -0.7626 | |
| 225 | Q | A | -2.1298 | |
| 226 | G | A | -1.9722 | |
| 227 | R | A | -1.7002 | |
| 228 | S | A | 0.0000 | |
| 229 | L | A | 0.8318 | |
| 230 | P | A | 0.0282 | |
| 231 | V | A | 0.2133 | |
| 232 | K | A | -1.2039 | |
| 233 | I | A | 0.0000 | |
| 234 | T | A | -0.5471 | |
| 235 | V | A | 0.0000 | |
| 236 | Y | A | -0.0587 | |
| 237 | R | A | -1.9185 | |
| 238 | R | A | -1.6541 | |
| 239 | S | A | 0.1361 | |
| 240 | S | A | 1.5949 | |
| 241 | L | A | 3.4650 | |
| 242 | Y | A | 3.7781 | |
| 243 | I | A | 4.1172 | |
| 244 | I | A | 4.8409 | |
| 245 | L | A | 4.2605 | |
| 246 | S | A | 3.3080 | |
| 247 | T | A | 3.4358 | |
| 248 | G | A | 3.6228 | |
| 249 | G | A | 3.3250 | |
| 250 | I | A | 4.7402 | |
| 251 | F | A | 5.2450 | |
| 252 | L | A | 4.7701 | |
| 253 | L | A | 5.1635 | |
| 254 | V | A | 5.1214 | |
| 255 | T | A | 4.0541 | |
| 256 | L | A | 4.7185 | |
| 257 | V | A | 4.3052 | |
| 258 | T | A | 2.9223 | |
| 259 | V | A | 2.8345 | |
| 260 | C | A | 2.5420 | |
| 261 | A | A | 1.6290 | |
| 262 | C | A | 1.6281 | |
| 263 | W | A | 1.2352 | |
| 264 | K | A | -1.1128 | |
| 265 | P | A | -1.4245 | |
| 266 | S | A | -2.5288 | |
| 267 | K | A | -4.2514 | |
| 268 | R | A | -4.4854 | |
| 269 | K | A | -4.6809 | |
| 270 | Q | A | -4.4389 | |
| 271 | K | A | -4.9252 | |
| 272 | K | A | -4.7954 | |
| 273 | L | A | -2.6633 | |
| 274 | E | A | -3.9509 | |
| 275 | K | A | -4.2112 | |
| 276 | Q | A | -3.1630 | |
| 277 | N | A | -2.3052 | |
| 278 | S | A | -1.5519 | |
| 279 | L | A | -0.6110 | |
| 280 | E | A | -1.7831 | |
| 281 | Y | A | 0.0348 | |
| 282 | M | A | -0.3327 | |
| 283 | D | A | -2.3709 | |
| 284 | Q | A | -2.9533 | |
| 285 | N | A | -3.5003 | |
| 286 | D | A | -4.0145 | |
| 287 | D | A | -3.7633 | |
| 288 | R | A | -2.8966 | |
| 289 | L | A | -0.8359 | |
| 290 | K | A | -1.7725 | |
| 291 | P | A | -1.6681 | |
| 292 | E | A | -2.6380 | |
| 293 | A | A | -1.8968 | |
| 294 | D | A | -1.8824 | |
| 295 | T | A | -0.2328 | |
| 296 | L | A | 0.6247 | |
| 297 | P | A | -0.3528 | |
| 298 | R | A | -1.8426 | |
| 299 | S | A | -1.7927 | |
| 300 | G | A | -2.3375 | |
| 301 | E | A | -3.1463 | |
| 302 | Q | A | -3.6035 | |
| 303 | E | A | -4.1743 | |
| 304 | R | A | -4.1959 | |
| 305 | K | A | -3.6729 | |
| 306 | N | A | -2.3968 | |
| 307 | P | A | -0.8321 | |
| 308 | M | A | 1.0255 | |
| 309 | A | A | 1.4853 | |
| 310 | L | A | 3.1068 | |
| 311 | Y | A | 3.2570 | |
| 312 | I | A | 3.1366 | |
| 313 | L | A | 1.5694 | |
| 314 | K | A | -1.7601 | |
| 315 | D | A | -3.2970 | |
| 316 | K | A | -3.7854 | |
| 317 | D | A | -3.6242 | |
| 318 | S | A | -2.4182 | |
| 319 | P | A | -1.8289 | |
| 320 | E | A | -2.8304 | |
| 321 | T | A | -2.4632 | |
| 322 | E | A | -3.5622 | |
| 323 | E | A | -3.7119 | |
| 324 | N | A | -2.7013 | |
| 325 | P | A | -1.4010 | |
| 326 | A | A | -0.9097 | |
| 327 | P | A | -1.3206 | |
| 328 | E | A | -2.4502 | |
| 329 | P | A | -2.2393 | |
| 330 | R | A | -2.4369 | |
| 331 | S | A | -1.1717 | |
| 332 | A | A | -0.8849 | |
| 333 | T | A | -1.1122 | |
| 334 | E | A | -2.0554 | |
| 335 | P | A | -1.4433 | |
| 336 | G | A | -1.1776 | |
| 337 | P | A | -0.8073 | |
| 338 | P | A | -0.4270 | |
| 339 | G | A | -0.0973 | |
| 340 | Y | A | 1.2801 | |
| 341 | S | A | 1.1305 | |
| 342 | V | A | 1.7748 | |
| 343 | S | A | 0.4575 | |
| 344 | P | A | 0.4148 | |
| 345 | A | A | 0.8194 | |
| 346 | V | A | 1.5349 | |
| 347 | P | A | -0.0052 | |
| 348 | G | A | -1.2621 | |
| 349 | R | A | -2.2992 | |
| 350 | S | A | -1.4436 | |
| 351 | P | A | -0.6027 | |
| 352 | G | A | 0.0591 | |
| 353 | L | A | 1.5288 | |
| 354 | P | A | 0.9199 | |
| 355 | I | A | 1.2407 | |
| 356 | R | A | -1.2074 | |
| 357 | S | A | -1.3193 | |
| 358 | A | A | -1.6997 | |
| 359 | R | A | -2.6835 | |
| 360 | R | A | -2.3884 | |
| 361 | Y | A | -0.6114 | |
| 362 | P | A | -1.2818 | |
| 363 | R | A | -2.0173 | |
| 364 | S | A | -1.3295 | |
| 365 | P | A | -1.2831 | |
| 366 | A | A | -1.2820 | |
| 367 | R | A | -2.0629 | |
| 368 | S | A | -1.2388 | |
| 369 | P | A | -0.8419 | |
| 370 | A | A | -0.6512 | |
| 371 | T | A | -0.8036 | |
| 372 | G | A | -1.5218 | |
| 373 | R | A | -2.3471 | |
| 374 | T | A | -1.6196 | |
| 375 | H | A | -1.6554 | |
| 376 | S | A | -0.8962 | |
| 377 | S | A | -0.9117 | |
| 378 | P | A | -0.9329 | |
| 379 | P | A | -1.3572 | |
| 380 | R | A | -2.0976 | |
| 381 | A | A | -1.0999 | |
| 382 | P | A | -0.8157 | |
| 383 | S | A | -0.6741 | |
| 384 | S | A | -0.8021 | |
| 385 | P | A | -1.0472 | |
| 386 | G | A | -1.5749 | |
| 387 | R | A | -2.6746 | |
| 388 | S | A | -2.1446 | |
| 389 | R | A | -2.4601 | |
| 390 | S | A | -1.1629 | |
| 391 | A | A | -0.9738 | |
| 392 | S | A | -1.1565 | |
| 393 | R | A | -1.6256 | |
| 394 | T | A | -0.6227 | |
| 395 | L | A | 0.1989 | |
| 396 | R | A | -1.1874 | |
| 397 | T | A | -0.8247 | |
| 398 | A | A | -0.4108 | |
| 399 | G | A | -0.0315 | |
| 400 | V | A | 1.7690 | |
| 401 | H | A | 1.0943 | |
| 402 | I | A | 2.2652 | |
| 403 | I | A | 1.3810 | |
| 404 | R | A | -1.8270 | |
| 405 | E | A | -3.1700 | |
| 406 | Q | A | -3.5742 | |
| 407 | D | A | -3.9941 | |
| 408 | E | A | -3.3492 | |
| 409 | A | A | -1.5509 | |
| 410 | G | A | -0.6029 | |
| 411 | P | A | 0.0154 | |
| 412 | V | A | 1.0642 | |
| 413 | E | A | -0.0729 | |
| 414 | I | A | 1.3777 | |
| 415 | S | A | 0.3830 | |
| 416 | A | A | 0.3898 |
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 | -0.4105 | 8.329 | View | CSV | PDB |
| 4.5 | -0.49 | 8.329 | View | CSV | PDB |
| 5.0 | -0.5884 | 8.329 | View | CSV | PDB |
| 5.5 | -0.6876 | 8.329 | View | CSV | PDB |
| 6.0 | -0.7697 | 8.329 | View | CSV | PDB |
| 6.5 | -0.8233 | 8.329 | View | CSV | PDB |
| 7.0 | -0.8466 | 8.329 | View | CSV | PDB |
| 7.5 | -0.8477 | 8.329 | View | CSV | PDB |
| 8.0 | -0.8358 | 8.329 | View | CSV | PDB |
| 8.5 | -0.8142 | 8.329 | View | CSV | PDB |
| 9.0 | -0.7816 | 8.329 | 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