| Chain sequence(s) |
A: GKLPPGPLPDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELCAVPR
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 globular. Max 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 (00:06:25)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/babfd84a6b5753c/tmp/folded.pdb (00:06:25)
[INFO] Main: Simulation completed successfully. (00:08:37)
|
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 |
|---|---|---|---|---|
| 31 | G | A | -1.4789 | |
| 32 | K | A | -1.8288 | |
| 33 | L | A | -0.2913 | |
| 34 | P | A | 0.0000 | |
| 35 | P | A | -0.0191 | |
| 36 | G | A | -0.0081 | |
| 37 | P | A | 0.3584 | |
| 38 | L | A | 1.2500 | |
| 39 | P | A | 0.4237 | |
| 50 | D | A | -1.0682 | |
| 51 | F | A | 0.5075 | |
| 52 | Q | A | -0.5472 | |
| 53 | N | A | -0.7886 | |
| 54 | T | A | -0.3026 | |
| 55 | P | A | 0.0000 | |
| 56 | Y | A | 0.1817 | |
| 57 | C | A | -0.3726 | |
| 58 | F | A | 0.0000 | |
| 59 | D | A | -1.8900 | |
| 60 | Q | A | -2.0537 | |
| 61 | L | A | -2.0171 | |
| 62 | R | A | -2.8934 | |
| 63 | R | A | -3.5869 | |
| 64 | R | A | -3.1927 | |
| 65 | F | A | -1.4904 | |
| 66 | G | A | -1.8045 | |
| 67 | D | A | -1.5763 | |
| 68 | V | A | 0.0000 | |
| 69 | F | A | 0.0000 | |
| 70 | S | A | 0.3041 | |
| 71 | L | A | 0.1782 | |
| 72 | Q | A | 0.2251 | |
| 73 | L | A | 0.3185 | |
| 74 | A | A | 0.5665 | |
| 75 | W | A | 1.2485 | |
| 76 | T | A | 0.3284 | |
| 77 | P | A | -0.0037 | |
| 78 | V | A | 0.0000 | |
| 79 | V | A | 0.0000 | |
| 80 | V | A | 0.0000 | |
| 81 | L | A | 0.0000 | |
| 82 | N | A | 0.0000 | |
| 83 | G | A | -0.5691 | |
| 84 | L | A | -0.4241 | |
| 85 | A | A | -0.5071 | |
| 86 | A | A | 0.0000 | |
| 87 | V | A | 0.0000 | |
| 88 | R | A | -0.8936 | |
| 89 | E | A | -0.8058 | |
| 90 | A | A | 0.0000 | |
| 91 | L | A | 0.0000 | |
| 92 | V | A | 0.2520 | |
| 93 | T | A | -0.1409 | |
| 94 | H | A | -1.1991 | |
| 95 | G | A | -1.2019 | |
| 96 | E | A | -2.4369 | |
| 97 | D | A | -2.1784 | |
| 98 | T | A | 0.0000 | |
| 99 | A | A | 0.0000 | |
| 100 | D | A | 0.0000 | |
| 101 | R | A | 0.0000 | |
| 102 | P | A | -0.1694 | |
| 103 | P | A | -0.3112 | |
| 104 | V | A | -0.3448 | |
| 105 | P | A | -0.0910 | |
| 106 | I | A | 0.0000 | |
| 107 | T | A | -0.3962 | |
| 108 | Q | A | -0.9379 | |
| 109 | I | A | -0.3751 | |
| 110 | L | A | 0.0000 | |
| 111 | G | A | -1.1145 | |
| 112 | F | A | -0.8519 | |
| 113 | G | A | -1.1076 | |
| 114 | P | A | -1.2832 | |
| 115 | R | A | -2.2403 | |
| 116 | S | A | 0.0000 | |
| 117 | Q | A | -0.8707 | |
| 118 | G | A | 0.0000 | |
| 119 | V | A | 0.0000 | |
| 120 | F | A | 0.7929 | |
| 121 | L | A | 0.5449 | |
| 122 | A | A | 0.0000 | |
| 123 | R | A | -0.9544 | |
| 124 | Y | A | -0.9835 | |
| 125 | G | A | -0.9580 | |
| 126 | P | A | -1.7501 | |
| 127 | A | A | 0.0000 | |
| 128 | W | A | 0.0000 | |
| 129 | R | A | -3.2052 | |
| 130 | E | A | -2.5999 | |
| 131 | Q | A | 0.0000 | |
| 132 | R | A | -1.9895 | |
| 133 | R | A | -2.4914 | |
| 134 | F | A | 0.0000 | |
| 135 | S | A | 0.0000 | |
| 136 | V | A | -0.4173 | |
| 137 | S | A | -1.0601 | |
| 138 | T | A | 0.0000 | |
| 139 | L | A | 0.0000 | |
| 140 | R | A | -2.0211 | |
| 141 | N | A | -2.1796 | |
| 142 | L | A | -1.4828 | |
| 143 | G | A | 0.0000 | |
| 144 | L | A | 0.0000 | |
| 145 | G | A | -1.9675 | |
| 146 | K | A | -2.9069 | |
| 147 | K | A | -3.1506 | |
| 148 | S | A | -1.7889 | |
| 149 | L | A | 0.0000 | |
| 150 | E | A | -2.4128 | |
| 151 | Q | A | -2.6847 | |
| 152 | W | A | -1.2774 | |
| 153 | V | A | 0.0000 | |
| 154 | T | A | 0.0000 | |
| 155 | E | A | -2.0576 | |
| 156 | E | A | 0.0000 | |
| 157 | A | A | 0.0000 | |
| 158 | A | A | -0.5490 | |
| 159 | C | A | -0.3383 | |
| 160 | L | A | 0.0000 | |
| 161 | C | A | -0.2704 | |
| 162 | A | A | -0.1809 | |
| 163 | A | A | -0.3103 | |
| 164 | F | A | 0.0000 | |
| 165 | A | A | -0.6796 | |
| 166 | N | A | -1.6758 | |
| 167 | H | A | -1.3509 | |
| 168 | S | A | -1.1057 | |
| 169 | G | A | -1.0289 | |
| 170 | R | A | -2.1255 | |
| 171 | P | A | -1.6747 | |
| 172 | F | A | 0.0000 | |
| 173 | R | A | -2.2544 | |
| 174 | P | A | 0.0000 | |
| 175 | N | A | -1.2089 | |
| 176 | G | A | -0.9642 | |
| 177 | L | A | -0.4136 | |
| 178 | L | A | 0.0000 | |
| 179 | D | A | -0.5816 | |
| 180 | K | A | -0.7463 | |
| 181 | A | A | 0.0000 | |
| 182 | V | A | 0.0000 | |
| 183 | S | A | 0.0000 | |
| 184 | N | A | 0.0000 | |
| 185 | V | A | 0.0000 | |
| 186 | I | A | 0.0000 | |
| 187 | A | A | 0.0000 | |
| 188 | S | A | -0.7395 | |
| 189 | L | A | 0.0000 | |
| 190 | T | A | 0.0000 | |
| 191 | C | A | 0.0000 | |
| 192 | G | A | -1.0418 | |
| 193 | R | A | -1.1300 | |
| 194 | R | A | -1.2988 | |
| 195 | F | A | 0.0000 | |
| 196 | E | A | -2.5947 | |
| 197 | Y | A | -1.7612 | |
| 198 | D | A | -2.5507 | |
| 199 | D | A | -2.1915 | |
| 200 | P | A | -1.7018 | |
| 201 | R | A | -1.8099 | |
| 202 | F | A | 0.0000 | |
| 203 | L | A | -1.7450 | |
| 204 | R | A | -2.3372 | |
| 205 | L | A | 0.0000 | |
| 206 | L | A | 0.0000 | |
| 207 | D | A | -2.5256 | |
| 208 | L | A | -1.8837 | |
| 209 | A | A | 0.0000 | |
| 210 | Q | A | -1.7553 | |
| 211 | E | A | -2.1241 | |
| 212 | G | A | 0.0000 | |
| 213 | L | A | -1.2910 | |
| 214 | K | A | -2.1894 | |
| 215 | E | A | 0.0000 | |
| 216 | E | A | -1.8194 | |
| 217 | S | A | -0.7320 | |
| 218 | G | A | 0.2410 | |
| 219 | F | A | 1.6922 | |
| 220 | L | A | 1.0097 | |
| 221 | R | A | -0.0877 | |
| 222 | E | A | -0.2572 | |
| 223 | V | A | 0.9296 | |
| 224 | L | A | 0.0000 | |
| 225 | N | A | 0.0343 | |
| 226 | A | A | 0.4607 | |
| 227 | V | A | 0.9285 | |
| 228 | P | A | 0.7740 | |
| 229 | V | A | 1.9390 | |
| 230 | L | A | 1.4096 | |
| 231 | L | A | 0.7224 | |
| 232 | H | A | 0.2637 | |
| 233 | I | A | 1.0160 | |
| 234 | P | A | -0.0814 | |
| 235 | A | A | -0.1269 | |
| 236 | L | A | -0.0695 | |
| 237 | A | A | -0.5648 | |
| 238 | G | A | -1.5886 | |
| 239 | K | A | -2.5655 | |
| 240 | V | A | 0.0000 | |
| 241 | L | A | 0.0000 | |
| 242 | R | A | -2.7868 | |
| 243 | F | A | -1.8622 | |
| 244 | Q | A | -1.4741 | |
| 245 | K | A | -1.6356 | |
| 246 | A | A | -0.8875 | |
| 247 | F | A | 0.0000 | |
| 248 | L | A | 0.0000 | |
| 249 | T | A | -0.8462 | |
| 250 | Q | A | 0.0000 | |
| 251 | L | A | 0.0000 | |
| 252 | D | A | -1.5070 | |
| 253 | E | A | -2.0628 | |
| 254 | L | A | 0.0000 | |
| 255 | L | A | 0.0000 | |
| 256 | T | A | -1.6930 | |
| 257 | E | A | -2.0161 | |
| 258 | H | A | -1.7413 | |
| 259 | R | A | -1.8897 | |
| 260 | M | A | -0.4586 | |
| 261 | T | A | -0.7178 | |
| 262 | W | A | -1.4527 | |
| 263 | D | A | -2.0226 | |
| 264 | P | A | -1.6632 | |
| 265 | A | A | -1.1101 | |
| 266 | Q | A | -2.0619 | |
| 267 | P | A | -1.6006 | |
| 268 | P | A | -1.7876 | |
| 269 | R | A | -2.4353 | |
| 270 | D | A | 0.0000 | |
| 271 | L | A | 0.0000 | |
| 272 | T | A | 0.0000 | |
| 273 | E | A | 0.0000 | |
| 274 | A | A | -0.5986 | |
| 275 | F | A | 0.0000 | |
| 276 | L | A | 0.0000 | |
| 277 | A | A | -1.1686 | |
| 278 | E | A | -1.9003 | |
| 279 | M | A | -2.1650 | |
| 280 | E | A | -2.6003 | |
| 281 | K | A | -3.1469 | |
| 282 | A | A | -2.9952 | |
| 283 | K | A | -3.2464 | |
| 284 | G | A | -2.5343 | |
| 285 | N | A | -2.8974 | |
| 286 | P | A | -2.3248 | |
| 287 | E | A | -2.7654 | |
| 288 | S | A | -2.3889 | |
| 289 | S | A | 0.0000 | |
| 290 | F | A | 0.0000 | |
| 291 | N | A | -2.5831 | |
| 292 | D | A | -2.6742 | |
| 293 | E | A | -2.9534 | |
| 294 | N | A | 0.0000 | |
| 295 | L | A | 0.0000 | |
| 296 | R | A | -1.3277 | |
| 297 | I | A | 0.0000 | |
| 298 | V | A | 0.0000 | |
| 299 | V | A | 0.0000 | |
| 300 | A | A | 0.0000 | |
| 301 | D | A | -0.0916 | |
| 302 | L | A | 0.0000 | |
| 303 | F | A | 0.0000 | |
| 304 | S | A | -0.1361 | |
| 305 | A | A | 0.0971 | |
| 306 | G | A | -0.1628 | |
| 307 | M | A | 0.0000 | |
| 308 | V | A | 0.0092 | |
| 309 | T | A | 0.0631 | |
| 310 | T | A | 0.0000 | |
| 311 | S | A | 0.0000 | |
| 312 | T | A | -0.0798 | |
| 313 | T | A | 0.0000 | |
| 314 | L | A | 0.0000 | |
| 315 | A | A | 0.0000 | |
| 316 | W | A | 0.0000 | |
| 317 | G | A | 0.0000 | |
| 318 | L | A | 0.0000 | |
| 319 | L | A | 0.0000 | |
| 320 | L | A | 0.0000 | |
| 321 | M | A | 0.0000 | |
| 322 | I | A | 0.0000 | |
| 323 | L | A | 0.0000 | |
| 324 | H | A | -1.0972 | |
| 325 | P | A | -1.7949 | |
| 326 | D | A | -2.8295 | |
| 327 | V | A | 0.0000 | |
| 328 | Q | A | 0.0000 | |
| 329 | R | A | -3.2366 | |
| 330 | R | A | -2.8548 | |
| 331 | V | A | 0.0000 | |
| 332 | Q | A | 0.0000 | |
| 333 | Q | A | -2.7394 | |
| 334 | E | A | 0.0000 | |
| 335 | I | A | 0.0000 | |
| 336 | D | A | -2.0314 | |
| 337 | D | A | -2.5093 | |
| 338 | V | A | -1.2004 | |
| 339 | I | A | 0.0000 | |
| 340 | G | A | -1.1296 | |
| 341 | Q | A | -1.0954 | |
| 342 | V | A | 0.7060 | |
| 343 | R | A | -0.5306 | |
| 344 | R | A | -1.4208 | |
| 345 | P | A | 0.0000 | |
| 346 | E | A | -2.4173 | |
| 347 | M | A | -1.7203 | |
| 348 | G | A | -1.3553 | |
| 349 | D | A | -1.0973 | |
| 350 | Q | A | -0.8516 | |
| 351 | A | A | -0.6184 | |
| 352 | H | A | -1.2852 | |
| 353 | M | A | 0.0000 | |
| 354 | P | A | -0.2977 | |
| 355 | Y | A | -0.5607 | |
| 356 | T | A | 0.0000 | |
| 357 | T | A | 0.0000 | |
| 358 | A | A | 0.0000 | |
| 359 | V | A | 0.0000 | |
| 360 | I | A | 0.1079 | |
| 361 | H | A | 0.0000 | |
| 362 | E | A | 0.0000 | |
| 363 | V | A | 0.0000 | |
| 364 | Q | A | 0.0000 | |
| 365 | R | A | 0.0000 | |
| 366 | F | A | 0.0000 | |
| 367 | G | A | 0.0000 | |
| 368 | D | A | 0.0000 | |
| 369 | I | A | 0.0000 | |
| 370 | V | A | 0.4645 | |
| 371 | P | A | 0.0000 | |
| 372 | L | A | 0.3887 | |
| 373 | G | A | 0.4395 | |
| 374 | V | A | 0.6413 | |
| 375 | T | A | 0.3178 | |
| 376 | H | A | 0.0000 | |
| 377 | M | A | -0.6827 | |
| 378 | T | A | 0.0000 | |
| 379 | S | A | -2.0898 | |
| 380 | R | A | -3.3862 | |
| 381 | D | A | -2.9765 | |
| 382 | I | A | 0.0000 | |
| 383 | E | A | -2.6865 | |
| 384 | V | A | 0.0000 | |
| 385 | Q | A | -1.5431 | |
| 386 | G | A | -1.5760 | |
| 387 | F | A | -1.3677 | |
| 388 | R | A | -2.1992 | |
| 389 | I | A | 0.0000 | |
| 390 | P | A | -2.0080 | |
| 391 | K | A | -3.0770 | |
| 392 | G | A | -1.6973 | |
| 393 | T | A | 0.0000 | |
| 394 | T | A | -0.2549 | |
| 395 | L | A | 0.0000 | |
| 396 | I | A | 0.3258 | |
| 397 | T | A | 0.0000 | |
| 398 | N | A | 0.0000 | |
| 399 | L | A | 0.0000 | |
| 400 | S | A | -0.0428 | |
| 401 | S | A | -0.6691 | |
| 402 | V | A | 0.0000 | |
| 403 | L | A | 0.0000 | |
| 404 | K | A | -0.9256 | |
| 405 | D | A | -1.0986 | |
| 406 | E | A | -2.0241 | |
| 407 | A | A | -0.8968 | |
| 408 | V | A | -0.4999 | |
| 409 | W | A | 0.0000 | |
| 410 | E | A | -2.6037 | |
| 411 | K | A | -2.2277 | |
| 412 | P | A | 0.0000 | |
| 413 | F | A | -0.2685 | |
| 414 | R | A | -1.6417 | |
| 415 | F | A | -0.7739 | |
| 416 | H | A | -1.0743 | |
| 417 | P | A | 0.0000 | |
| 418 | E | A | -1.3398 | |
| 419 | H | A | 0.0000 | |
| 420 | F | A | 0.0000 | |
| 421 | L | A | -1.1700 | |
| 422 | D | A | -1.8447 | |
| 423 | A | A | -1.4558 | |
| 424 | Q | A | -1.9428 | |
| 425 | G | A | -1.5559 | |
| 426 | H | A | -1.5349 | |
| 427 | F | A | -0.5913 | |
| 428 | V | A | -0.3646 | |
| 429 | K | A | -1.4626 | |
| 430 | P | A | -1.2158 | |
| 431 | E | A | -2.0072 | |
| 432 | A | A | 0.0000 | |
| 433 | F | A | -0.7230 | |
| 434 | L | A | -0.3054 | |
| 435 | P | A | 0.2329 | |
| 436 | F | A | 0.3294 | |
| 437 | S | A | -0.0252 | |
| 438 | A | A | -0.2165 | |
| 439 | G | A | -0.9911 | |
| 440 | R | A | -2.1590 | |
| 441 | R | A | 0.0000 | |
| 442 | A | A | -0.3576 | |
| 443 | C | A | 0.1495 | |
| 444 | L | A | -0.0537 | |
| 445 | G | A | -0.1455 | |
| 446 | E | A | -0.7501 | |
| 447 | P | A | -0.7683 | |
| 448 | L | A | 0.0000 | |
| 449 | A | A | -0.5958 | |
| 450 | R | A | -0.9739 | |
| 451 | M | A | 0.0000 | |
| 452 | E | A | 0.0000 | |
| 453 | L | A | 0.0000 | |
| 454 | F | A | 0.0000 | |
| 455 | L | A | 0.0000 | |
| 456 | F | A | 0.0000 | |
| 457 | F | A | 0.0000 | |
| 458 | T | A | 0.0000 | |
| 459 | S | A | 0.0000 | |
| 460 | L | A | 0.0000 | |
| 461 | L | A | 0.0000 | |
| 462 | Q | A | 0.0000 | |
| 463 | H | A | -0.8164 | |
| 464 | F | A | 0.0000 | |
| 465 | S | A | -0.1326 | |
| 466 | F | A | 0.0000 | |
| 467 | S | A | 0.2056 | |
| 468 | V | A | -0.4051 | |
| 469 | P | A | 0.0000 | |
| 470 | T | A | -0.6427 | |
| 471 | G | A | -1.0320 | |
| 472 | Q | A | -1.4488 | |
| 473 | P | A | -1.5322 | |
| 474 | R | A | -2.1978 | |
| 475 | P | A | -1.4520 | |
| 476 | S | A | -1.2332 | |
| 477 | H | A | -1.2951 | |
| 478 | H | A | -0.9554 | |
| 479 | G | A | 0.0546 | |
| 480 | V | A | 1.1379 | |
| 481 | F | A | 0.5452 | |
| 482 | A | A | -0.2224 | |
| 483 | F | A | -0.3263 | |
| 484 | L | A | 0.0000 | |
| 485 | V | A | 0.0000 | |
| 486 | S | A | 0.3517 | |
| 487 | P | A | 0.0000 | |
| 488 | S | A | -0.0634 | |
| 489 | P | A | -0.6118 | |
| 490 | Y | A | 0.0000 | |
| 491 | E | A | -1.5867 | |
| 492 | L | A | 0.0000 | |
| 493 | C | A | -0.4690 | |
| 494 | A | A | 0.0000 | |
| 495 | V | A | 0.9268 | |
| 496 | P | A | -0.1117 | |
| 497 | R | A | -1.2224 |
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 globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.5033 | 5.0221 | View | CSV | PDB |
| 4.5 | -0.5534 | 4.899 | View | CSV | PDB |
| 5.0 | -0.615 | 4.732 | View | CSV | PDB |
| 5.5 | -0.6759 | 4.5469 | View | CSV | PDB |
| 6.0 | -0.7246 | 4.3676 | View | CSV | PDB |
| 6.5 | -0.7551 | 4.299 | View | CSV | PDB |
| 7.0 | -0.768 | 4.299 | View | CSV | PDB |
| 7.5 | -0.7688 | 4.299 | View | CSV | PDB |
| 8.0 | -0.7625 | 4.299 | View | CSV | PDB |
| 8.5 | -0.7507 | 4.299 | View | CSV | PDB |
| 9.0 | -0.7332 | 4.299 | 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