| Chain sequence(s) | MLALLTAGVALAVAAGQAQDNPIPGSRFVCTALPPEAARAGCPLPAMPMQGGALSPEEELRAAVLHWRETVVQQKETLGAQREAIRELTSKLARCEGLAGGKARGTGATGKDTMGDLPRDPGHVVEQLSRSLQTLKDRLESLELQLHTNASNAGLPSDFREVLQRRLGELERQLLRKVAELEDEKSLLHNETSAHRQKTENTLNALLQRVTELERGNSAFKSPDAFKVSLPLRTNYLYGKIKKTLPELYAFTICLWLRSSASPGIGTPFSYAVPGQANEIVLIEWGNNPIELLINDKVAQLPLFVSDGKWHHICITWTTRDGMWEAFQDGEKLGTGENLAPWHPIKPGGVLILGQEQDTVGGRFDATQAFVGELSQFNIWDRVLRAQEIINIANCSTNMPGNIIPWVDNNVDVFGGASKWPVETCEERLLDL input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| 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 (00:19:36)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/a662dfe00b0f5/tmp/folded.pdb (00:19:36)
[INFO] Main: Simulation completed successfully. (00:25:43)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 1.9662 | |
| 2 | L | A | 2.6637 | |
| 3 | A | A | 2.1860 | |
| 4 | L | A | 2.8324 | |
| 5 | L | A | 2.4776 | |
| 6 | T | A | 1.1296 | |
| 7 | A | A | 0.5666 | |
| 8 | G | A | 0.4168 | |
| 9 | V | A | 1.9510 | |
| 10 | A | A | 1.7576 | |
| 11 | L | A | 2.4730 | |
| 12 | A | A | 1.7718 | |
| 13 | V | A | 2.1857 | |
| 14 | A | A | 0.8831 | |
| 15 | A | A | -0.0480 | |
| 16 | G | A | -0.9324 | |
| 17 | Q | A | -1.8212 | |
| 18 | A | A | -1.8160 | |
| 19 | Q | A | -2.6832 | |
| 20 | D | A | -2.9231 | |
| 21 | N | A | -2.0676 | |
| 22 | P | A | -0.5942 | |
| 23 | I | A | 1.0907 | |
| 24 | P | A | 0.0231 | |
| 25 | G | A | -0.5257 | |
| 26 | S | A | -0.3829 | |
| 27 | R | A | -0.6503 | |
| 28 | F | A | 1.9689 | |
| 29 | V | A | 2.5777 | |
| 30 | C | A | 2.0524 | |
| 31 | T | A | 1.3143 | |
| 32 | A | A | 0.8677 | |
| 33 | L | A | 1.2139 | |
| 34 | P | A | -0.1307 | |
| 35 | P | A | -1.0770 | |
| 36 | E | A | -2.1654 | |
| 37 | A | A | -1.1060 | |
| 38 | A | A | -1.2186 | |
| 39 | R | A | -2.2854 | |
| 40 | A | A | -1.1648 | |
| 41 | G | A | -0.4213 | |
| 42 | C | A | 0.5527 | |
| 43 | P | A | 0.6853 | |
| 44 | L | A | 1.5690 | |
| 45 | P | A | 0.7772 | |
| 46 | A | A | 0.8441 | |
| 47 | M | A | 1.2071 | |
| 48 | P | A | 0.4171 | |
| 49 | M | A | 0.4804 | |
| 50 | Q | A | -0.9688 | |
| 51 | G | A | -0.8897 | |
| 52 | G | A | -0.4179 | |
| 53 | A | A | -0.0904 | |
| 54 | L | A | 0.3662 | |
| 55 | S | A | -0.8988 | |
| 56 | P | A | -1.6018 | |
| 57 | E | A | -2.7445 | |
| 58 | E | A | -2.5988 | |
| 59 | E | A | -2.2439 | |
| 60 | L | A | -0.8719 | |
| 61 | R | A | -2.0423 | |
| 62 | A | A | -1.0388 | |
| 63 | A | A | -0.6027 | |
| 64 | V | A | 0.0039 | |
| 65 | L | A | 0.2681 | |
| 66 | H | A | -0.4387 | |
| 67 | W | A | 0.2553 | |
| 68 | R | A | -1.0377 | |
| 69 | E | A | -1.7086 | |
| 70 | T | A | -0.8292 | |
| 71 | V | A | 0.1772 | |
| 72 | V | A | -0.3534 | |
| 73 | Q | A | -1.9681 | |
| 74 | Q | A | -1.9701 | |
| 75 | K | A | -2.4218 | |
| 76 | E | A | -2.8486 | |
| 77 | T | A | -2.0989 | |
| 78 | L | A | -1.9504 | |
| 79 | G | A | -2.4808 | |
| 80 | A | A | -2.2592 | |
| 81 | Q | A | -2.6471 | |
| 82 | R | A | -3.2189 | |
| 83 | E | A | -3.3084 | |
| 84 | A | A | -1.7183 | |
| 85 | I | A | -0.7999 | |
| 86 | R | A | -2.6869 | |
| 87 | E | A | -2.3853 | |
| 88 | L | A | 0.0402 | |
| 89 | T | A | -0.2498 | |
| 90 | S | A | -0.9045 | |
| 91 | K | A | -1.0900 | |
| 92 | L | A | 0.0934 | |
| 93 | A | A | -0.5832 | |
| 94 | R | A | -1.5770 | |
| 95 | C | A | -0.4632 | |
| 96 | E | A | -1.6014 | |
| 97 | G | A | -0.9727 | |
| 98 | L | A | 0.3352 | |
| 99 | A | A | -0.5874 | |
| 100 | G | A | -1.0546 | |
| 101 | G | A | -1.3841 | |
| 102 | K | A | -2.3749 | |
| 103 | A | A | -1.9779 | |
| 104 | R | A | -2.4602 | |
| 105 | G | A | -1.5177 | |
| 106 | T | A | -0.8921 | |
| 107 | G | A | -0.6446 | |
| 108 | A | A | -0.5298 | |
| 109 | T | A | -0.9490 | |
| 110 | G | A | -1.8102 | |
| 111 | K | A | -2.6914 | |
| 112 | D | A | -2.5294 | |
| 113 | T | A | -1.4498 | |
| 114 | M | A | -0.2165 | |
| 115 | G | A | -0.6772 | |
| 116 | D | A | -1.3838 | |
| 117 | L | A | -0.2487 | |
| 118 | P | A | -1.4108 | |
| 119 | R | A | -2.8552 | |
| 120 | D | A | -2.5050 | |
| 121 | P | A | -1.3756 | |
| 122 | G | A | -1.0825 | |
| 123 | H | A | -1.4989 | |
| 124 | V | A | 0.1405 | |
| 125 | V | A | 0.8074 | |
| 126 | E | A | -1.2021 | |
| 127 | Q | A | -1.2373 | |
| 128 | L | A | 0.4751 | |
| 129 | S | A | -0.6379 | |
| 130 | R | A | -2.0877 | |
| 131 | S | A | -0.8956 | |
| 132 | L | A | -0.7733 | |
| 133 | Q | A | -2.1755 | |
| 134 | T | A | -1.4765 | |
| 135 | L | A | -0.7609 | |
| 136 | K | A | -2.7326 | |
| 137 | D | A | -3.4755 | |
| 138 | R | A | -2.5574 | |
| 139 | L | A | -1.1876 | |
| 140 | E | A | -2.4883 | |
| 141 | S | A | -1.5138 | |
| 142 | L | A | -0.7975 | |
| 143 | E | A | -1.4871 | |
| 144 | L | A | -0.0974 | |
| 145 | Q | A | -0.6902 | |
| 146 | L | A | -0.4723 | |
| 147 | H | A | -1.0089 | |
| 148 | T | A | -0.9206 | |
| 149 | N | A | -1.7037 | |
| 150 | A | A | -1.0723 | |
| 151 | S | A | -1.3111 | |
| 152 | N | A | -1.5992 | |
| 153 | A | A | -0.8393 | |
| 154 | G | A | -0.7384 | |
| 155 | L | A | -0.2932 | |
| 156 | P | A | -0.9386 | |
| 157 | S | A | -1.4136 | |
| 158 | D | A | -1.9139 | |
| 159 | F | A | -0.5676 | |
| 160 | R | A | -2.6064 | |
| 161 | E | A | -2.6588 | |
| 162 | V | A | -0.7087 | |
| 163 | L | A | -1.4684 | |
| 164 | Q | A | -2.5402 | |
| 165 | R | A | -3.0576 | |
| 166 | R | A | -2.8538 | |
| 167 | L | A | -1.1790 | |
| 168 | G | A | -2.0836 | |
| 169 | E | A | -2.7870 | |
| 170 | L | A | -1.1577 | |
| 171 | E | A | -2.4332 | |
| 172 | R | A | -2.9588 | |
| 173 | Q | A | -2.0894 | |
| 174 | L | A | -0.4463 | |
| 175 | L | A | -0.4314 | |
| 176 | R | A | -2.6816 | |
| 177 | K | A | -2.7059 | |
| 178 | V | A | -1.1821 | |
| 179 | A | A | -2.3399 | |
| 180 | E | A | -3.7197 | |
| 181 | L | A | -2.7281 | |
| 182 | E | A | -3.8591 | |
| 183 | D | A | -3.9680 | |
| 184 | E | A | -3.3962 | |
| 185 | K | A | -3.4123 | |
| 186 | S | A | -2.4339 | |
| 187 | L | A | -0.9387 | |
| 188 | L | A | -1.1402 | |
| 189 | H | A | -2.1961 | |
| 190 | N | A | -2.5570 | |
| 191 | E | A | -2.8056 | |
| 192 | T | A | -2.4375 | |
| 193 | S | A | -2.7328 | |
| 194 | A | A | -3.1876 | |
| 195 | H | A | -4.0475 | |
| 196 | R | A | -4.5216 | |
| 197 | Q | A | -4.2362 | |
| 198 | K | A | -4.1560 | |
| 199 | T | A | -3.1741 | |
| 200 | E | A | -3.5072 | |
| 201 | N | A | -3.0603 | |
| 202 | T | A | -1.3880 | |
| 203 | L | A | -0.2995 | |
| 204 | N | A | -1.3098 | |
| 205 | A | A | -0.4698 | |
| 206 | L | A | 0.6961 | |
| 207 | L | A | 0.7524 | |
| 208 | Q | A | -1.3145 | |
| 209 | R | A | -1.8032 | |
| 210 | V | A | -0.4727 | |
| 211 | T | A | -1.6647 | |
| 212 | E | A | -2.8818 | |
| 213 | L | A | -1.2908 | |
| 214 | E | A | -2.9972 | |
| 215 | R | A | -3.4150 | |
| 216 | G | A | -2.4679 | |
| 217 | N | A | -2.1782 | |
| 218 | S | A | -1.6893 | |
| 219 | A | A | -0.6014 | |
| 220 | F | A | -0.8744 | |
| 221 | K | A | -1.7732 | |
| 222 | S | A | -0.8860 | |
| 223 | P | A | -0.6893 | |
| 224 | D | A | -1.0876 | |
| 225 | A | A | -0.6467 | |
| 226 | F | A | 0.0000 | |
| 227 | K | A | -0.1977 | |
| 228 | V | A | 0.0000 | |
| 229 | S | A | -0.0086 | |
| 230 | L | A | 0.0000 | |
| 231 | P | A | -0.0867 | |
| 232 | L | A | 0.3281 | |
| 233 | R | A | -0.7761 | |
| 234 | T | A | 0.0000 | |
| 235 | N | A | -1.4585 | |
| 236 | Y | A | 0.3361 | |
| 237 | L | A | 0.0000 | |
| 238 | Y | A | 0.2978 | |
| 239 | G | A | 0.0000 | |
| 240 | K | A | -1.0529 | |
| 241 | I | A | 0.0000 | |
| 242 | K | A | -2.6667 | |
| 243 | K | A | -2.0165 | |
| 244 | T | A | -1.2610 | |
| 245 | L | A | 0.0000 | |
| 246 | P | A | -1.4658 | |
| 247 | E | A | -2.1701 | |
| 248 | L | A | 0.0000 | |
| 249 | Y | A | 0.3231 | |
| 250 | A | A | 0.0000 | |
| 251 | F | A | 0.0000 | |
| 252 | T | A | 0.0000 | |
| 253 | I | A | 0.0000 | |
| 254 | C | A | 0.0000 | |
| 255 | L | A | 0.0000 | |
| 256 | W | A | 0.0000 | |
| 257 | L | A | 0.0000 | |
| 258 | R | A | -1.2416 | |
| 259 | S | A | 0.0000 | |
| 260 | S | A | -1.2131 | |
| 261 | A | A | 0.0000 | |
| 262 | S | A | -0.7587 | |
| 263 | P | A | -0.8453 | |
| 264 | G | A | 0.0000 | |
| 265 | I | A | 0.0000 | |
| 266 | G | A | 0.0000 | |
| 267 | T | A | 0.0000 | |
| 268 | P | A | 0.0000 | |
| 269 | F | A | 0.0000 | |
| 270 | S | A | 0.0000 | |
| 271 | Y | A | 0.0000 | |
| 272 | A | A | 0.0000 | |
| 273 | V | A | 0.0000 | |
| 274 | P | A | -0.4957 | |
| 275 | G | A | -0.6015 | |
| 276 | Q | A | -1.2003 | |
| 277 | A | A | -1.1027 | |
| 278 | N | A | -1.3735 | |
| 279 | E | A | 0.0000 | |
| 280 | I | A | 0.0000 | |
| 281 | V | A | 0.0000 | |
| 282 | L | A | 0.0000 | |
| 283 | I | A | 0.0000 | |
| 284 | E | A | -0.3345 | |
| 285 | W | A | -0.1945 | |
| 286 | G | A | -0.9316 | |
| 287 | N | A | -1.6697 | |
| 288 | N | A | -1.3867 | |
| 289 | P | A | -0.6792 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | 0.0000 | |
| 292 | L | A | 0.0000 | |
| 293 | L | A | 0.0000 | |
| 294 | I | A | 0.0000 | |
| 295 | N | A | -1.6568 | |
| 296 | D | A | -2.2125 | |
| 297 | K | A | -1.4501 | |
| 298 | V | A | 0.1468 | |
| 299 | A | A | 0.0000 | |
| 300 | Q | A | -0.9722 | |
| 301 | L | A | 0.0000 | |
| 302 | P | A | -0.0967 | |
| 303 | L | A | 0.0000 | |
| 304 | F | A | 1.5324 | |
| 305 | V | A | 0.0000 | |
| 306 | S | A | -0.8761 | |
| 307 | D | A | -1.9801 | |
| 308 | G | A | -1.8821 | |
| 309 | K | A | -1.7043 | |
| 310 | W | A | 0.0000 | |
| 311 | H | A | 0.0000 | |
| 312 | H | A | 0.0000 | |
| 313 | I | A | 0.0000 | |
| 314 | C | A | 0.0000 | |
| 315 | I | A | 0.0000 | |
| 316 | T | A | 0.0000 | |
| 317 | W | A | 0.0000 | |
| 318 | T | A | 0.0000 | |
| 319 | T | A | 0.0000 | |
| 320 | R | A | -2.5742 | |
| 321 | D | A | -3.3040 | |
| 322 | G | A | 0.0000 | |
| 323 | M | A | -2.0353 | |
| 324 | W | A | 0.0000 | |
| 325 | E | A | -0.6665 | |
| 326 | A | A | 0.0000 | |
| 327 | F | A | 0.0000 | |
| 328 | Q | A | 0.0000 | |
| 329 | D | A | -1.2436 | |
| 330 | G | A | -1.6056 | |
| 331 | E | A | -2.5777 | |
| 332 | K | A | -2.1704 | |
| 333 | L | A | -0.9311 | |
| 334 | G | A | -0.7784 | |
| 335 | T | A | -0.8670 | |
| 336 | G | A | -1.6322 | |
| 337 | E | A | -3.1729 | |
| 338 | N | A | -2.7464 | |
| 339 | L | A | 0.0000 | |
| 340 | A | A | 0.0000 | |
| 341 | P | A | -1.4335 | |
| 342 | W | A | 0.2084 | |
| 343 | H | A | -0.0701 | |
| 344 | P | A | -0.3503 | |
| 345 | I | A | 0.0000 | |
| 346 | K | A | -1.6597 | |
| 347 | P | A | -1.5553 | |
| 348 | G | A | -1.1659 | |
| 349 | G | A | 0.0000 | |
| 350 | V | A | -0.2462 | |
| 351 | L | A | 0.0000 | |
| 352 | I | A | 0.0000 | |
| 353 | L | A | 0.0000 | |
| 354 | G | A | 0.0000 | |
| 355 | Q | A | 0.0000 | |
| 356 | E | A | -1.4123 | |
| 357 | Q | A | 0.0000 | |
| 358 | D | A | -2.5570 | |
| 359 | T | A | -1.2673 | |
| 360 | V | A | -0.1156 | |
| 361 | G | A | -0.4638 | |
| 362 | G | A | -1.3290 | |
| 363 | R | A | -2.6691 | |
| 364 | F | A | -2.0432 | |
| 365 | D | A | -2.3242 | |
| 366 | A | A | -1.3489 | |
| 367 | T | A | -0.8780 | |
| 368 | Q | A | -0.8124 | |
| 369 | A | A | 0.0000 | |
| 370 | F | A | 0.0000 | |
| 371 | V | A | -0.0704 | |
| 372 | G | A | -0.3467 | |
| 373 | E | A | -0.4563 | |
| 374 | L | A | 0.0000 | |
| 375 | S | A | 0.0000 | |
| 376 | Q | A | -0.4954 | |
| 377 | F | A | 0.0000 | |
| 378 | N | A | -0.3486 | |
| 379 | I | A | 0.0000 | |
| 380 | W | A | 0.0000 | |
| 381 | D | A | -1.5566 | |
| 382 | R | A | -1.2529 | |
| 383 | V | A | -0.5375 | |
| 384 | L | A | 0.0000 | |
| 385 | R | A | -2.1785 | |
| 386 | A | A | -1.8584 | |
| 387 | Q | A | -1.8792 | |
| 388 | E | A | -1.2434 | |
| 389 | I | A | 0.0000 | |
| 390 | I | A | -0.9643 | |
| 391 | N | A | -0.7820 | |
| 392 | I | A | 0.0000 | |
| 393 | A | A | 0.0000 | |
| 394 | N | A | -1.0735 | |
| 395 | C | A | -0.8549 | |
| 396 | S | A | -0.8576 | |
| 397 | T | A | -0.8443 | |
| 398 | N | A | -1.4441 | |
| 399 | M | A | -0.8101 | |
| 400 | P | A | -0.8487 | |
| 401 | G | A | 0.0000 | |
| 402 | N | A | -1.5055 | |
| 403 | I | A | -0.9347 | |
| 404 | I | A | 0.0000 | |
| 405 | P | A | -0.5752 | |
| 406 | W | A | 0.0000 | |
| 407 | V | A | -0.4846 | |
| 408 | D | A | -1.0461 | |
| 409 | N | A | -1.7719 | |
| 410 | N | A | 0.0000 | |
| 411 | V | A | 0.0000 | |
| 412 | D | A | -1.0932 | |
| 413 | V | A | 0.1199 | |
| 414 | F | A | 0.6429 | |
| 415 | G | A | 0.1959 | |
| 416 | G | A | -0.1745 | |
| 417 | A | A | 0.0000 | |
| 418 | S | A | -0.0010 | |
| 419 | K | A | 0.0731 | |
| 420 | W | A | 0.8434 | |
| 421 | P | A | -0.0996 | |
| 422 | V | A | 0.0000 | |
| 423 | E | A | -1.1491 | |
| 424 | T | A | -1.4360 | |
| 425 | C | A | -1.3066 | |
| 426 | E | A | -2.3601 | |
| 427 | E | A | -2.0367 | |
| 428 | R | A | 0.0000 | |
| 429 | L | A | -0.2204 | |
| 430 | L | A | 0.4392 | |
| 431 | D | A | -1.0488 | |
| 432 | L | A | 0.4088 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.4804 | 4.3452 | View | CSV | PDB |
| 4.5 | -0.5732 | 4.3452 | View | CSV | PDB |
| 5.0 | -0.6949 | 4.3452 | View | CSV | PDB |
| 5.5 | -0.8236 | 4.3452 | View | CSV | PDB |
| 6.0 | -0.9376 | 4.3452 | View | CSV | PDB |
| 6.5 | -1.0216 | 4.3452 | View | CSV | PDB |
| 7.0 | -1.0697 | 4.3452 | View | CSV | PDB |
| 7.5 | -1.0881 | 4.3452 | View | CSV | PDB |
| 8.0 | -1.0884 | 4.3452 | View | CSV | PDB |
| 8.5 | -1.0769 | 4.3452 | View | CSV | PDB |
| 9.0 | -1.0547 | 4.3452 | 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