| Chain sequence(s) |
A: MSEYIRVTEDENDEPIEIPSEDDGTVLLSTVTAQFPGACGLRYRNPVSQCMRGVRLVEGILHAPDAGWGNLVYVVNYPKDNKRKMDETDASSAVKVKRAVQKTSDLIVLGLPWKTTEQDLKEYFSTFGEVLMVQVKKDLKTGHSKGFGFVRFTEYETQVKVMSQRHMIDGRWCDCKLPNSKQSQDEPLRSRKVFVGRCTEDMTEDELREFFSQYGDVMDVFIPKPFRAFAFVTFADDQIAQSLCGEDLIIKGISVHISNAEPKHNSNRQLERSGRFGGNPGGFGNQGGFGNSRGGGAGLGNNQGSNMGGGMNFGAFSINPAMMAAAQAALQSSWGMMGMLASQQNQSGPSGNNQNQGNMQREPNQAFGSGNNSYSGSNSGAAIGWGSASNAGSGSGFNGGFGSSMDSKSSGWGM
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 (00:04:28)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/c5a3ac575513198/tmp/folded.pdb (00:04:28)
[INFO] Main: Simulation completed successfully. (00:06:14)
|
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 | 0.5072 | |
| 2 | S | A | -0.4476 | |
| 3 | E | A | -1.9351 | |
| 4 | Y | A | -0.5792 | |
| 5 | I | A | 0.0000 | |
| 6 | R | A | -1.0761 | |
| 7 | V | A | 0.0000 | |
| 8 | T | A | 0.0000 | |
| 9 | E | A | -3.6580 | |
| 10 | D | A | -4.4656 | |
| 11 | E | A | -4.2754 | |
| 12 | N | A | -4.4787 | |
| 13 | D | A | -4.5065 | |
| 14 | E | A | -3.8967 | |
| 15 | P | A | -2.2971 | |
| 16 | I | A | -0.5197 | |
| 17 | E | A | -1.2861 | |
| 18 | I | A | 0.0000 | |
| 19 | P | A | -0.8189 | |
| 20 | S | A | -1.4689 | |
| 21 | E | A | -2.0460 | |
| 22 | D | A | -3.2192 | |
| 23 | D | A | -3.0872 | |
| 24 | G | A | -1.9093 | |
| 25 | T | A | -1.1180 | |
| 26 | V | A | 0.0000 | |
| 27 | L | A | 0.5326 | |
| 28 | L | A | 0.4358 | |
| 29 | S | A | -0.0087 | |
| 30 | T | A | -0.0739 | |
| 31 | V | A | 0.0000 | |
| 32 | T | A | -0.2373 | |
| 33 | A | A | -0.3473 | |
| 34 | Q | A | -0.6347 | |
| 35 | F | A | 0.0000 | |
| 36 | P | A | -0.3288 | |
| 37 | G | A | -0.3902 | |
| 38 | A | A | -0.1760 | |
| 39 | C | A | 0.2809 | |
| 40 | G | A | 0.0000 | |
| 41 | L | A | 0.0000 | |
| 42 | R | A | -1.8773 | |
| 43 | Y | A | 0.0000 | |
| 44 | R | A | -1.3347 | |
| 45 | N | A | -0.7820 | |
| 46 | P | A | 0.0337 | |
| 47 | V | A | 1.0894 | |
| 48 | S | A | -0.0567 | |
| 49 | Q | A | -1.1524 | |
| 50 | C | A | -0.8515 | |
| 51 | M | A | -1.3664 | |
| 52 | R | A | -2.5852 | |
| 53 | G | A | -2.0944 | |
| 54 | V | A | 0.0000 | |
| 55 | R | A | -1.9027 | |
| 56 | L | A | -0.1746 | |
| 57 | V | A | 0.2613 | |
| 58 | E | A | -0.9303 | |
| 59 | G | A | -0.2777 | |
| 60 | I | A | 0.2926 | |
| 61 | L | A | 0.0000 | |
| 62 | H | A | -0.8835 | |
| 63 | A | A | -1.2938 | |
| 64 | P | A | -1.5762 | |
| 65 | D | A | -1.8822 | |
| 66 | A | A | -0.9345 | |
| 67 | G | A | -0.7653 | |
| 68 | W | A | 0.0000 | |
| 69 | G | A | -0.5756 | |
| 70 | N | A | -1.0298 | |
| 71 | L | A | -0.6411 | |
| 72 | V | A | -0.8018 | |
| 73 | Y | A | 0.0000 | |
| 74 | V | A | 0.0000 | |
| 75 | V | A | 0.0000 | |
| 76 | N | A | -0.9173 | |
| 77 | Y | A | -0.7488 | |
| 78 | P | A | -1.5555 | |
| 79 | K | A | -3.6000 | |
| 80 | D | A | -3.9289 | |
| 81 | N | A | -3.2283 | |
| 82 | K | A | -4.5027 | |
| 83 | R | A | -4.7002 | |
| 84 | K | A | -4.3207 | |
| 85 | M | A | -2.9182 | |
| 86 | D | A | -3.9634 | |
| 87 | E | A | -3.1150 | |
| 88 | T | A | -2.4733 | |
| 89 | D | A | -2.1065 | |
| 90 | A | A | -0.7547 | |
| 91 | S | A | -0.6198 | |
| 92 | S | A | -1.1003 | |
| 93 | A | A | 0.0970 | |
| 94 | V | A | 0.5837 | |
| 95 | K | A | -1.0149 | |
| 96 | V | A | -1.5072 | |
| 97 | K | A | -1.7186 | |
| 98 | R | A | -1.0230 | |
| 99 | A | A | -0.5616 | |
| 100 | V | A | -0.3764 | |
| 101 | Q | A | -1.7277 | |
| 102 | K | A | -1.3280 | |
| 103 | T | A | -0.8220 | |
| 104 | S | A | -1.0898 | |
| 105 | D | A | -0.7075 | |
| 106 | L | A | 0.0000 | |
| 107 | I | A | -0.0196 | |
| 108 | V | A | 0.0000 | |
| 109 | L | A | 0.4662 | |
| 110 | G | A | 0.0712 | |
| 111 | L | A | 0.0000 | |
| 112 | P | A | -0.8693 | |
| 113 | W | A | -0.6242 | |
| 114 | K | A | -1.7291 | |
| 115 | T | A | 0.0000 | |
| 116 | T | A | -1.6885 | |
| 117 | E | A | -2.1129 | |
| 118 | Q | A | -2.6858 | |
| 119 | D | A | -3.0561 | |
| 120 | L | A | 0.0000 | |
| 121 | K | A | -2.8084 | |
| 122 | E | A | -3.0609 | |
| 123 | Y | A | -1.5582 | |
| 124 | F | A | 0.0000 | |
| 125 | S | A | -1.5647 | |
| 126 | T | A | -0.7303 | |
| 127 | F | A | -0.6904 | |
| 128 | G | A | -1.4953 | |
| 129 | E | A | -2.4389 | |
| 130 | V | A | 0.0000 | |
| 131 | L | A | -0.6481 | |
| 132 | M | A | -0.4281 | |
| 133 | V | A | -0.8063 | |
| 134 | Q | A | -1.0171 | |
| 135 | V | A | 0.0000 | |
| 136 | K | A | -1.7927 | |
| 137 | K | A | -2.8514 | |
| 138 | D | A | -2.1014 | |
| 139 | L | A | -0.5834 | |
| 140 | K | A | -1.5913 | |
| 141 | T | A | -1.1571 | |
| 142 | G | A | -1.4456 | |
| 143 | H | A | -2.0538 | |
| 144 | S | A | -2.0050 | |
| 145 | K | A | -2.2125 | |
| 146 | G | A | -0.8085 | |
| 147 | F | A | 0.1932 | |
| 148 | G | A | 0.0000 | |
| 149 | F | A | 0.2492 | |
| 150 | V | A | 0.0000 | |
| 151 | R | A | -1.0095 | |
| 152 | F | A | 0.0000 | |
| 153 | T | A | -1.5523 | |
| 154 | E | A | -2.3089 | |
| 155 | Y | A | -1.6034 | |
| 156 | E | A | -2.1597 | |
| 157 | T | A | -1.7443 | |
| 158 | Q | A | 0.0000 | |
| 159 | V | A | -0.8404 | |
| 160 | K | A | -1.7732 | |
| 161 | V | A | 0.0000 | |
| 162 | M | A | -1.3902 | |
| 163 | S | A | -1.6801 | |
| 164 | Q | A | -2.5209 | |
| 165 | R | A | -2.5196 | |
| 166 | H | A | 0.0000 | |
| 167 | M | A | -1.0583 | |
| 168 | I | A | 0.0000 | |
| 169 | D | A | -2.6357 | |
| 170 | G | A | -1.8758 | |
| 171 | R | A | -2.1799 | |
| 172 | W | A | -0.7917 | |
| 173 | C | A | 0.0000 | |
| 174 | D | A | -2.2553 | |
| 175 | C | A | 0.0000 | |
| 176 | K | A | -1.0655 | |
| 177 | L | A | -0.3066 | |
| 178 | P | A | -0.8936 | |
| 179 | N | A | -2.0852 | |
| 180 | S | A | -2.3164 | |
| 181 | K | A | -3.5037 | |
| 182 | Q | A | -3.7198 | |
| 183 | S | A | -3.1211 | |
| 184 | Q | A | -3.3054 | |
| 185 | D | A | -3.3742 | |
| 186 | E | A | -2.6845 | |
| 187 | P | A | -0.8916 | |
| 188 | L | A | -0.0405 | |
| 189 | R | A | -1.3818 | |
| 190 | S | A | -1.9480 | |
| 191 | R | A | -2.2907 | |
| 192 | K | A | -1.9770 | |
| 193 | V | A | 0.0000 | |
| 194 | F | A | 0.2576 | |
| 195 | V | A | 0.0000 | |
| 196 | G | A | 0.0000 | |
| 197 | R | A | -2.2652 | |
| 198 | C | A | 0.0000 | |
| 199 | T | A | -1.9162 | |
| 200 | E | A | -2.7160 | |
| 201 | D | A | -2.8233 | |
| 202 | M | A | 0.0000 | |
| 203 | T | A | -2.0579 | |
| 204 | E | A | -2.0664 | |
| 205 | D | A | -3.1068 | |
| 206 | E | A | -2.9548 | |
| 207 | L | A | 0.0000 | |
| 208 | R | A | -2.7414 | |
| 209 | E | A | -3.1647 | |
| 210 | F | A | -1.5532 | |
| 211 | F | A | 0.0000 | |
| 212 | S | A | -1.8772 | |
| 213 | Q | A | -1.7966 | |
| 214 | Y | A | -0.9367 | |
| 215 | G | A | -1.3335 | |
| 216 | D | A | -2.3694 | |
| 217 | V | A | 0.0000 | |
| 218 | M | A | -0.6121 | |
| 219 | D | A | -1.5708 | |
| 220 | V | A | 0.0000 | |
| 221 | F | A | 1.3637 | |
| 222 | I | A | 0.6777 | |
| 223 | P | A | -0.1079 | |
| 224 | K | A | -1.6698 | |
| 225 | P | A | -1.2771 | |
| 226 | F | A | -0.1184 | |
| 227 | R | A | -1.6015 | |
| 228 | A | A | -1.3050 | |
| 229 | F | A | 0.2597 | |
| 230 | A | A | 0.0000 | |
| 231 | F | A | 0.8002 | |
| 232 | V | A | 0.0000 | |
| 233 | T | A | -0.9044 | |
| 234 | F | A | 0.0000 | |
| 235 | A | A | -1.3754 | |
| 236 | D | A | -1.9695 | |
| 237 | D | A | -2.3998 | |
| 238 | Q | A | -2.2517 | |
| 239 | I | A | -1.4360 | |
| 240 | A | A | 0.0000 | |
| 241 | Q | A | 0.0000 | |
| 242 | S | A | -0.8801 | |
| 243 | L | A | 0.0000 | |
| 244 | C | A | -1.2793 | |
| 245 | G | A | -1.8083 | |
| 246 | E | A | -2.3817 | |
| 247 | D | A | -2.3939 | |
| 248 | L | A | -0.3229 | |
| 249 | I | A | 1.1449 | |
| 250 | I | A | 0.0000 | |
| 251 | K | A | -1.6083 | |
| 252 | G | A | -0.5865 | |
| 253 | I | A | -0.1837 | |
| 254 | S | A | -0.3380 | |
| 255 | V | A | 0.0000 | |
| 256 | H | A | -1.5511 | |
| 257 | I | A | 0.0000 | |
| 258 | S | A | -1.3950 | |
| 259 | N | A | -1.9426 | |
| 260 | A | A | 0.0000 | |
| 261 | E | A | -2.9102 | |
| 262 | P | A | -2.5487 | |
| 263 | K | A | -2.9717 | |
| 264 | H | A | -2.8966 | |
| 265 | N | A | -2.1455 | |
| 266 | S | A | -1.5525 | |
| 267 | N | A | -2.1352 | |
| 268 | R | A | -2.7171 | |
| 269 | Q | A | -2.4880 | |
| 270 | L | A | -0.9190 | |
| 271 | E | A | -2.3759 | |
| 272 | R | A | -2.8727 | |
| 273 | S | A | -1.6950 | |
| 274 | G | A | -1.9641 | |
| 275 | R | A | -2.5355 | |
| 276 | F | A | -1.9791 | |
| 277 | G | A | -1.6641 | |
| 278 | G | A | -1.8470 | |
| 279 | N | A | -2.0395 | |
| 280 | P | A | -1.3309 | |
| 281 | G | A | -0.9465 | |
| 282 | G | A | -1.1817 | |
| 283 | F | A | -0.2105 | |
| 284 | G | A | -0.8368 | |
| 285 | N | A | -1.7086 | |
| 286 | Q | A | -1.6578 | |
| 287 | G | A | -1.3332 | |
| 288 | G | A | -1.8302 | |
| 289 | F | A | 0.0000 | |
| 290 | G | A | -1.9473 | |
| 291 | N | A | -2.4781 | |
| 292 | S | A | -1.9163 | |
| 293 | R | A | -2.8453 | |
| 294 | G | A | -2.0733 | |
| 295 | G | A | -1.7599 | |
| 296 | G | A | -1.1248 | |
| 297 | A | A | -1.0755 | |
| 298 | G | A | -0.8701 | |
| 299 | L | A | -0.2308 | |
| 300 | G | A | -1.0459 | |
| 301 | N | A | -2.0949 | |
| 302 | N | A | -2.4706 | |
| 303 | Q | A | -2.3816 | |
| 304 | G | A | -1.9314 | |
| 305 | S | A | -1.6523 | |
| 306 | N | A | -2.3203 | |
| 307 | M | A | -1.3034 | |
| 308 | G | A | -1.2559 | |
| 309 | G | A | -1.0938 | |
| 310 | G | A | -0.7842 | |
| 311 | M | A | 0.3492 | |
| 312 | N | A | 0.0186 | |
| 313 | F | A | 1.7014 | |
| 314 | G | A | 0.7316 | |
| 315 | A | A | 1.0704 | |
| 316 | F | A | 1.9092 | |
| 317 | S | A | 0.7381 | |
| 318 | I | A | 0.7668 | |
| 319 | N | A | -0.5398 | |
| 320 | P | A | -0.2229 | |
| 321 | A | A | 0.1411 | |
| 322 | M | A | 0.7623 | |
| 323 | M | A | 0.4226 | |
| 324 | A | A | 0.1521 | |
| 325 | A | A | 0.2848 | |
| 326 | A | A | 0.0527 | |
| 327 | Q | A | -0.7075 | |
| 328 | A | A | -0.2848 | |
| 329 | A | A | -0.0702 | |
| 330 | L | A | 0.2719 | |
| 331 | Q | A | -0.6891 | |
| 332 | S | A | -0.2685 | |
| 333 | S | A | 0.4495 | |
| 334 | W | A | 1.0730 | |
| 335 | G | A | 0.4936 | |
| 336 | M | A | 1.3603 | |
| 337 | M | A | 1.4137 | |
| 338 | G | A | 0.7774 | |
| 339 | M | A | 1.1532 | |
| 340 | L | A | 0.9337 | |
| 341 | A | A | -0.1371 | |
| 342 | S | A | -1.1604 | |
| 343 | Q | A | -1.6398 | |
| 344 | Q | A | -2.0769 | |
| 345 | N | A | -2.7672 | |
| 346 | Q | A | -2.9745 | |
| 347 | S | A | -2.1467 | |
| 348 | G | A | -2.1452 | |
| 349 | P | A | -1.5712 | |
| 350 | S | A | -1.8669 | |
| 351 | G | A | -1.8858 | |
| 352 | N | A | -3.1622 | |
| 353 | N | A | -3.3208 | |
| 354 | Q | A | -2.7981 | |
| 355 | N | A | -2.8040 | |
| 356 | Q | A | -2.2943 | |
| 357 | G | A | -2.3055 | |
| 358 | N | A | -1.7106 | |
| 359 | M | A | -1.1618 | |
| 360 | Q | A | -2.2167 | |
| 361 | R | A | -2.5924 | |
| 362 | E | A | -3.0731 | |
| 363 | P | A | -2.3964 | |
| 364 | N | A | -1.7893 | |
| 365 | Q | A | -0.8463 | |
| 366 | A | A | -0.0469 | |
| 367 | F | A | 0.9697 | |
| 368 | G | A | 1.0210 | |
| 369 | S | A | -0.0266 | |
| 370 | G | A | -0.7026 | |
| 371 | N | A | -1.6123 | |
| 372 | N | A | -1.5968 | |
| 373 | S | A | -0.7014 | |
| 374 | Y | A | 0.0002 | |
| 375 | S | A | -0.3975 | |
| 376 | G | A | -0.8525 | |
| 377 | S | A | -1.0433 | |
| 378 | N | A | -1.7431 | |
| 379 | S | A | -0.4783 | |
| 380 | G | A | -0.3942 | |
| 381 | A | A | 0.2853 | |
| 382 | A | A | 0.0000 | |
| 383 | I | A | 2.3602 | |
| 384 | G | A | 0.0000 | |
| 385 | W | A | 2.2573 | |
| 386 | G | A | 0.8585 | |
| 387 | S | A | 0.0000 | |
| 388 | A | A | 0.5566 | |
| 389 | S | A | -0.2755 | |
| 390 | N | A | 0.0000 | |
| 391 | A | A | -0.7371 | |
| 392 | G | A | -0.6781 | |
| 393 | S | A | -0.6938 | |
| 394 | G | A | -0.9051 | |
| 395 | S | A | -1.1047 | |
| 396 | G | A | -1.2887 | |
| 397 | F | A | -1.3583 | |
| 398 | N | A | -1.4211 | |
| 399 | G | A | -0.1452 | |
| 400 | G | A | 1.0453 | |
| 401 | F | A | 2.1216 | |
| 402 | G | A | 0.7171 | |
| 403 | S | A | 1.0404 | |
| 404 | S | A | 0.5530 | |
| 405 | M | A | 0.1638 | |
| 406 | D | A | -1.6858 | |
| 407 | S | A | -1.7743 | |
| 408 | K | A | -2.1749 | |
| 409 | S | A | -1.3949 | |
| 410 | S | A | -2.0113 | |
| 411 | G | A | -1.1542 | |
| 412 | W | A | -0.0595 | |
| 413 | G | A | -0.0506 | |
| 414 | M | A | 1.0156 |
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 | -0.5809 | 5.5665 | View | CSV | PDB |
| 4.5 | -0.6618 | 5.5665 | View | CSV | PDB |
| 5.0 | -0.7625 | 5.5665 | View | CSV | PDB |
| 5.5 | -0.8653 | 5.5665 | View | CSV | PDB |
| 6.0 | -0.9512 | 5.5665 | View | CSV | PDB |
| 6.5 | -1.0079 | 5.5665 | View | CSV | PDB |
| 7.0 | -1.0341 | 5.5665 | View | CSV | PDB |
| 7.5 | -1.0377 | 5.5665 | View | CSV | PDB |
| 8.0 | -1.0273 | 5.5665 | View | CSV | PDB |
| 8.5 | -1.006 | 5.5665 | View | CSV | PDB |
| 9.0 | -0.9741 | 5.5665 | 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