| Chain sequence(s) |
A: QSEPELKLESVVIVSRHGVRAPTKATQLMQDVTPDAWPTWPVKLGELTPRGGELIAYLGHYWRQRLVADGLLAKKGCPQSGQVAIIADVDERTRKTGEAFAAGLAPDCAITVHTQADTSSPDPLFNPLKTGVCQLDNANVTDAILSRAGGSIADFTGHRQTAFRELERVLNFPQSNLCLKREKQDESCSLTQALPSELKVSADNVSLTGAVSLASCLTEIFLLQQAQGMPEPGWGRITDSHQWNTLLSLHNAQFYLLQRTPEVARSRATPLLDLIKTALTPHPPQKQAYGVTLPTSVLFIAGHDTDLANLGGALELNWTLPGQPDNTPPGGELVFERWRRLSDNSQWIQVSLVFQTLQQMRDKTPLSLNTPPGEVKLTLAGCEERNAQGMCSLAGFTQIVNEARIPACSL
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 (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:07)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fc6cbc3a964bfb8/tmp/folded.pdb (00:11:07)
[INFO] Main: Simulation completed successfully. (00:14:24)
|
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 | Q | A | -1.8379 | |
| 2 | S | A | -1.8539 | |
| 3 | E | A | -2.4896 | |
| 4 | P | A | -1.5178 | |
| 5 | E | A | -1.5859 | |
| 6 | L | A | 0.2647 | |
| 7 | K | A | -0.9399 | |
| 8 | L | A | 0.1150 | |
| 9 | E | A | -1.1533 | |
| 10 | S | A | 0.2104 | |
| 11 | V | A | 1.6546 | |
| 12 | V | A | 1.3602 | |
| 13 | I | A | 1.3904 | |
| 14 | V | A | 0.0000 | |
| 15 | S | A | -0.9073 | |
| 16 | R | A | -2.3696 | |
| 17 | H | A | -2.1447 | |
| 18 | G | A | -2.1023 | |
| 19 | V | A | 0.0000 | |
| 20 | R | A | -2.2241 | |
| 21 | A | A | -1.4759 | |
| 22 | P | A | -1.3455 | |
| 23 | T | A | -1.2463 | |
| 24 | K | A | -2.1142 | |
| 25 | A | A | 0.0000 | |
| 26 | T | A | -1.5739 | |
| 27 | Q | A | -1.7175 | |
| 28 | L | A | -0.7003 | |
| 29 | M | A | -0.9443 | |
| 30 | Q | A | -2.0297 | |
| 31 | D | A | -2.3344 | |
| 32 | V | A | 0.0000 | |
| 33 | T | A | -1.2728 | |
| 34 | P | A | -0.6497 | |
| 35 | D | A | -1.5231 | |
| 36 | A | A | 0.0000 | |
| 37 | W | A | 0.4112 | |
| 38 | P | A | 0.2045 | |
| 39 | T | A | 0.3902 | |
| 40 | W | A | 0.4414 | |
| 41 | P | A | 0.3762 | |
| 42 | V | A | 0.4106 | |
| 43 | K | A | 0.1553 | |
| 44 | L | A | 0.9295 | |
| 45 | G | A | 0.3928 | |
| 46 | E | A | 0.0000 | |
| 47 | L | A | 0.2560 | |
| 48 | T | A | -0.5779 | |
| 49 | P | A | -1.0504 | |
| 50 | R | A | -1.6936 | |
| 51 | G | A | -0.7725 | |
| 52 | G | A | -0.6347 | |
| 53 | E | A | -1.1219 | |
| 54 | L | A | 0.8497 | |
| 55 | I | A | 1.9158 | |
| 56 | A | A | 0.8086 | |
| 57 | Y | A | 1.3815 | |
| 58 | L | A | 1.2863 | |
| 59 | G | A | -0.1745 | |
| 60 | H | A | -1.2499 | |
| 61 | Y | A | -0.9512 | |
| 62 | W | A | -1.6361 | |
| 63 | R | A | -2.7176 | |
| 64 | Q | A | -2.5452 | |
| 65 | R | A | -2.6965 | |
| 66 | L | A | -1.6112 | |
| 67 | V | A | 0.0855 | |
| 68 | A | A | 0.0104 | |
| 69 | D | A | -0.3298 | |
| 70 | G | A | 0.0631 | |
| 71 | L | A | 1.7321 | |
| 72 | L | A | 1.5747 | |
| 73 | A | A | -0.3526 | |
| 74 | K | A | -1.9229 | |
| 75 | K | A | -2.1272 | |
| 76 | G | A | -1.2506 | |
| 77 | C | A | -0.5763 | |
| 78 | P | A | -0.8055 | |
| 79 | Q | A | -1.4900 | |
| 80 | S | A | -1.5356 | |
| 81 | G | A | -1.7926 | |
| 82 | Q | A | -1.6977 | |
| 83 | V | A | -0.0360 | |
| 84 | A | A | 1.4741 | |
| 85 | I | A | 2.1868 | |
| 86 | I | A | 2.3984 | |
| 87 | A | A | 0.9403 | |
| 88 | D | A | 0.0000 | |
| 89 | V | A | 0.1211 | |
| 90 | D | A | -2.3146 | |
| 91 | E | A | -2.7952 | |
| 92 | R | A | -2.6758 | |
| 93 | T | A | -2.8038 | |
| 94 | R | A | -3.9905 | |
| 95 | K | A | -3.8524 | |
| 96 | T | A | -2.2337 | |
| 97 | G | A | -1.9062 | |
| 98 | E | A | -2.7473 | |
| 99 | A | A | -1.1425 | |
| 100 | F | A | -0.7154 | |
| 101 | A | A | -0.2726 | |
| 102 | A | A | -0.4231 | |
| 103 | G | A | -0.3982 | |
| 104 | L | A | -0.0114 | |
| 105 | A | A | -1.1115 | |
| 106 | P | A | -1.8389 | |
| 107 | D | A | -2.4228 | |
| 108 | C | A | -1.0116 | |
| 109 | A | A | 0.1229 | |
| 110 | I | A | 0.1343 | |
| 111 | T | A | 0.6766 | |
| 112 | V | A | 1.8919 | |
| 113 | H | A | 1.0743 | |
| 114 | T | A | -0.2672 | |
| 115 | Q | A | -0.6913 | |
| 116 | A | A | -1.0421 | |
| 117 | D | A | -2.5113 | |
| 118 | T | A | -1.4535 | |
| 119 | S | A | -1.3044 | |
| 120 | S | A | -0.7427 | |
| 121 | P | A | -1.0730 | |
| 122 | D | A | -1.4042 | |
| 123 | P | A | -0.2176 | |
| 124 | L | A | 1.4511 | |
| 125 | F | A | 0.7659 | |
| 126 | N | A | -0.3409 | |
| 127 | P | A | -0.5047 | |
| 128 | L | A | 0.5903 | |
| 129 | K | A | -0.9495 | |
| 130 | T | A | -0.3243 | |
| 131 | G | A | 0.2889 | |
| 132 | V | A | 1.7607 | |
| 133 | C | A | 1.1771 | |
| 134 | Q | A | -0.1134 | |
| 135 | L | A | 0.8915 | |
| 136 | D | A | -0.3048 | |
| 137 | N | A | -0.7093 | |
| 138 | A | A | -0.5284 | |
| 139 | N | A | -1.4939 | |
| 140 | V | A | -0.7405 | |
| 141 | T | A | -0.9415 | |
| 142 | D | A | -1.6815 | |
| 143 | A | A | -0.7435 | |
| 144 | I | A | -0.0360 | |
| 145 | L | A | 0.7469 | |
| 146 | S | A | -0.1377 | |
| 147 | R | A | -0.8487 | |
| 148 | A | A | -0.2982 | |
| 149 | G | A | -0.4592 | |
| 150 | G | A | -0.9067 | |
| 151 | S | A | -0.7122 | |
| 152 | I | A | 0.0000 | |
| 153 | A | A | -0.5669 | |
| 154 | D | A | -1.3426 | |
| 155 | F | A | -0.8602 | |
| 156 | T | A | -1.5223 | |
| 157 | G | A | -2.0182 | |
| 158 | H | A | -2.3654 | |
| 159 | R | A | -2.9914 | |
| 160 | Q | A | -2.6916 | |
| 161 | T | A | -2.1712 | |
| 162 | A | A | -1.6847 | |
| 163 | F | A | -1.1130 | |
| 164 | R | A | -2.6027 | |
| 165 | E | A | -2.3648 | |
| 166 | L | A | -0.3965 | |
| 167 | E | A | -1.3822 | |
| 168 | R | A | -1.8619 | |
| 169 | V | A | 0.2387 | |
| 170 | L | A | -0.2992 | |
| 171 | N | A | -1.4450 | |
| 172 | F | A | 0.0000 | |
| 173 | P | A | -1.2936 | |
| 174 | Q | A | -1.6657 | |
| 175 | S | A | -1.5697 | |
| 176 | N | A | -1.5446 | |
| 177 | L | A | -0.8705 | |
| 178 | C | A | -0.7987 | |
| 179 | L | A | -0.1533 | |
| 180 | K | A | -2.1253 | |
| 181 | R | A | -3.2028 | |
| 182 | E | A | -3.4971 | |
| 183 | K | A | -3.4654 | |
| 184 | Q | A | -3.6907 | |
| 185 | D | A | -3.6525 | |
| 186 | E | A | -3.5772 | |
| 187 | S | A | -2.3549 | |
| 188 | C | A | -1.8309 | |
| 189 | S | A | -1.3069 | |
| 190 | L | A | 0.1838 | |
| 191 | T | A | 0.1711 | |
| 192 | Q | A | -0.2390 | |
| 193 | A | A | -0.6469 | |
| 194 | L | A | -0.4555 | |
| 195 | P | A | -1.1532 | |
| 196 | S | A | -1.2892 | |
| 197 | E | A | -2.1702 | |
| 198 | L | A | -0.8098 | |
| 199 | K | A | -1.7455 | |
| 200 | V | A | -0.9646 | |
| 201 | S | A | -1.4274 | |
| 202 | A | A | -0.9739 | |
| 203 | D | A | -2.2718 | |
| 204 | N | A | -1.8257 | |
| 205 | V | A | -0.2212 | |
| 206 | S | A | 0.1749 | |
| 207 | L | A | 1.4403 | |
| 208 | T | A | 0.0000 | |
| 209 | G | A | 0.1984 | |
| 210 | A | A | 0.6260 | |
| 211 | V | A | 0.6527 | |
| 212 | S | A | 0.4383 | |
| 213 | L | A | 0.1460 | |
| 214 | A | A | 0.0977 | |
| 215 | S | A | -0.3165 | |
| 216 | C | A | -0.0026 | |
| 217 | L | A | 0.3794 | |
| 218 | T | A | 0.0772 | |
| 219 | E | A | -0.7713 | |
| 220 | I | A | 0.0000 | |
| 221 | F | A | 1.3671 | |
| 222 | L | A | 1.1192 | |
| 223 | L | A | 0.6510 | |
| 224 | Q | A | 0.0000 | |
| 225 | Q | A | -0.2434 | |
| 226 | A | A | -0.2859 | |
| 227 | Q | A | -1.6098 | |
| 228 | G | A | -1.0450 | |
| 229 | M | A | 0.0072 | |
| 230 | P | A | -1.0906 | |
| 231 | E | A | -2.1009 | |
| 232 | P | A | -1.2900 | |
| 233 | G | A | -0.9853 | |
| 234 | W | A | 0.1913 | |
| 235 | G | A | 0.0000 | |
| 236 | R | A | -0.8593 | |
| 237 | I | A | 0.9135 | |
| 238 | T | A | 0.0000 | |
| 239 | D | A | -0.1040 | |
| 240 | S | A | -0.4792 | |
| 241 | H | A | -1.0227 | |
| 242 | Q | A | 0.0000 | |
| 243 | W | A | -0.6230 | |
| 244 | N | A | -1.3513 | |
| 245 | T | A | -0.5801 | |
| 246 | L | A | 0.0000 | |
| 247 | L | A | -0.4903 | |
| 248 | S | A | -0.2231 | |
| 249 | L | A | 0.6452 | |
| 250 | H | A | 0.0000 | |
| 251 | N | A | -0.2771 | |
| 252 | A | A | 0.9604 | |
| 253 | Q | A | 0.5800 | |
| 254 | F | A | 0.5207 | |
| 255 | Y | A | 1.8412 | |
| 256 | L | A | 2.0208 | |
| 257 | L | A | 0.4281 | |
| 258 | Q | A | -1.4372 | |
| 259 | R | A | -2.2088 | |
| 260 | T | A | -1.0557 | |
| 261 | P | A | -1.5059 | |
| 262 | E | A | -3.1283 | |
| 263 | V | A | -1.7886 | |
| 264 | A | A | 0.0000 | |
| 265 | R | A | -2.5499 | |
| 266 | S | A | -1.7855 | |
| 267 | R | A | -1.7416 | |
| 268 | A | A | 0.0000 | |
| 269 | T | A | -0.7028 | |
| 270 | P | A | -0.1572 | |
| 271 | L | A | 0.0000 | |
| 272 | L | A | -0.1455 | |
| 273 | D | A | -0.1027 | |
| 274 | L | A | 0.6143 | |
| 275 | I | A | 0.2535 | |
| 276 | K | A | -0.7534 | |
| 277 | T | A | -0.1958 | |
| 278 | A | A | -0.1597 | |
| 279 | L | A | -0.0226 | |
| 280 | T | A | -0.6967 | |
| 281 | P | A | -0.7988 | |
| 282 | H | A | -2.0650 | |
| 283 | P | A | -2.1079 | |
| 284 | P | A | -1.8056 | |
| 285 | Q | A | -2.6272 | |
| 286 | K | A | -2.6580 | |
| 287 | Q | A | -1.3114 | |
| 288 | A | A | -0.0984 | |
| 289 | Y | A | 1.1488 | |
| 290 | G | A | 0.2101 | |
| 291 | V | A | 1.2008 | |
| 292 | T | A | 0.8459 | |
| 293 | L | A | 0.9310 | |
| 294 | P | A | 0.3423 | |
| 295 | T | A | 0.0746 | |
| 296 | S | A | -0.1774 | |
| 297 | V | A | 0.3993 | |
| 298 | L | A | 0.3493 | |
| 299 | F | A | 0.3543 | |
| 300 | I | A | 0.6172 | |
| 301 | A | A | -0.0009 | |
| 302 | G | A | -0.0048 | |
| 303 | H | A | 0.0000 | |
| 304 | D | A | -0.9554 | |
| 305 | T | A | -0.7684 | |
| 306 | D | A | -1.1378 | |
| 307 | L | A | -0.5576 | |
| 308 | A | A | -0.7409 | |
| 309 | N | A | -1.2295 | |
| 310 | L | A | -0.5388 | |
| 311 | G | A | -1.1175 | |
| 312 | G | A | -0.8157 | |
| 313 | A | A | -0.4277 | |
| 314 | L | A | -0.2853 | |
| 315 | E | A | -1.7215 | |
| 316 | L | A | -0.3089 | |
| 317 | N | A | -0.3191 | |
| 318 | W | A | -0.1294 | |
| 319 | T | A | -0.8363 | |
| 320 | L | A | -0.9395 | |
| 321 | P | A | -0.9550 | |
| 322 | G | A | -1.3883 | |
| 323 | Q | A | -2.2517 | |
| 324 | P | A | -1.8489 | |
| 325 | D | A | -2.7438 | |
| 326 | N | A | -2.4122 | |
| 327 | T | A | 0.0000 | |
| 328 | P | A | -0.7755 | |
| 329 | P | A | -0.1550 | |
| 330 | G | A | 0.0000 | |
| 331 | G | A | -0.3773 | |
| 332 | E | A | -1.2175 | |
| 333 | L | A | -0.7868 | |
| 334 | V | A | 0.0000 | |
| 335 | F | A | -0.6813 | |
| 336 | E | A | -1.8393 | |
| 337 | R | A | 0.0000 | |
| 338 | W | A | -0.2717 | |
| 339 | R | A | -1.6448 | |
| 340 | R | A | -2.0069 | |
| 341 | L | A | -0.6281 | |
| 342 | S | A | -0.9471 | |
| 343 | D | A | 0.0000 | |
| 344 | N | A | 0.0000 | |
| 345 | S | A | -0.1323 | |
| 346 | Q | A | -0.4545 | |
| 347 | W | A | 0.3508 | |
| 348 | I | A | 1.6332 | |
| 349 | Q | A | 0.4965 | |
| 350 | V | A | 0.0000 | |
| 351 | S | A | 1.2307 | |
| 352 | L | A | 2.0423 | |
| 353 | V | A | 2.0544 | |
| 354 | F | A | 0.9727 | |
| 355 | Q | A | -0.0492 | |
| 356 | T | A | 0.1077 | |
| 357 | L | A | -0.0883 | |
| 358 | Q | A | -2.0023 | |
| 359 | Q | A | -2.1438 | |
| 360 | M | A | -1.1029 | |
| 361 | R | A | -3.0424 | |
| 362 | D | A | -3.5298 | |
| 363 | K | A | -2.7953 | |
| 364 | T | A | -1.3635 | |
| 365 | P | A | -0.2632 | |
| 366 | L | A | 0.6884 | |
| 367 | S | A | -0.1366 | |
| 368 | L | A | 0.2665 | |
| 369 | N | A | -0.4766 | |
| 370 | T | A | -0.1881 | |
| 371 | P | A | -0.2760 | |
| 372 | P | A | -0.5473 | |
| 373 | G | A | -0.5243 | |
| 374 | E | A | -0.1779 | |
| 375 | V | A | 1.2024 | |
| 376 | K | A | 0.7142 | |
| 377 | L | A | 1.4381 | |
| 378 | T | A | 0.7051 | |
| 379 | L | A | 0.9886 | |
| 380 | A | A | 0.3768 | |
| 381 | G | A | -1.0899 | |
| 382 | C | A | -2.1307 | |
| 383 | E | A | -3.3741 | |
| 384 | E | A | -3.9295 | |
| 385 | R | A | -4.0500 | |
| 386 | N | A | -3.2081 | |
| 387 | A | A | -1.9277 | |
| 388 | Q | A | -1.0367 | |
| 389 | G | A | 0.6971 | |
| 390 | M | A | 0.9908 | |
| 391 | C | A | 0.9357 | |
| 392 | S | A | 1.0436 | |
| 393 | L | A | 0.9031 | |
| 394 | A | A | 0.5119 | |
| 395 | G | A | 0.2326 | |
| 396 | F | A | 0.2627 | |
| 397 | T | A | -0.6135 | |
| 398 | Q | A | -1.6821 | |
| 399 | I | A | -1.1060 | |
| 400 | V | A | -1.2386 | |
| 401 | N | A | -1.7916 | |
| 402 | E | A | -2.2989 | |
| 403 | A | A | -1.5689 | |
| 404 | R | A | -1.5423 | |
| 405 | I | A | 0.2794 | |
| 406 | P | A | 0.2465 | |
| 407 | A | A | 0.6173 | |
| 408 | C | A | 1.1567 | |
| 409 | S | A | 0.8754 | |
| 410 | L | A | 1.7017 |
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 | -0.0307 | 4.424 | View | CSV | PDB |
| 4.5 | -0.1146 | 4.2876 | View | CSV | PDB |
| 5.0 | -0.2193 | 4.1329 | View | CSV | PDB |
| 5.5 | -0.3264 | 3.9738 | View | CSV | PDB |
| 6.0 | -0.4186 | 3.8186 | View | CSV | PDB |
| 6.5 | -0.4842 | 3.6689 | View | CSV | PDB |
| 7.0 | -0.5226 | 3.5233 | View | CSV | PDB |
| 7.5 | -0.5423 | 3.4123 | View | CSV | PDB |
| 8.0 | -0.5518 | 3.3168 | View | CSV | PDB |
| 8.5 | -0.5531 | 3.2314 | View | CSV | PDB |
| 9.0 | -0.5434 | 3.1656 | 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