| Chain sequence(s) |
A: LPKAPVITTPLETVDALVEEVATFMCAVESYPQPEISWTRNKILIKLFDTRYSIRENGQLLTILSVEDSDDGIYCCTANNGVGGAVESCGALQVKMKPKITRPPINVKIIEGLKAVLPCTTMGNPKPSVSWIKGDSPLRENSRIAVLESGSLRIHNVQKEDAGQYRCVAKNSLGTAYSKVVKLEVEVFARILRAPESHNVTFGSFVTLHCTATGIPVPTITWIENGNAVSSGSIQESVKDRVIDSRLQLFITKPGLYTCIATNKHGEKFSTAKAAATISIAEWSKPQKDNKGYCAQYRGEVCNAVLAKDALVFLNTSYADPEEAQELLVHTAWNELKVVSPVCRPAAEALLCNHIFQECSPGVVPTPIPICREYCLAVKELFCAKEWLVMEEKTHRGLYRSEMHLLSVPECSKLPSMHWDPTACARL
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 globular. Max score is recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:06)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:17:26)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/270f7bb574d62b1/tmp/folded.pdb (00:17:26)
[INFO] Main: Simulation completed successfully. (00:25:30)
|
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 |
|---|---|---|---|---|
| 24 | L | A | 1.3986 | |
| 25 | P | A | 0.2859 | |
| 26 | K | A | -0.4505 | |
| 27 | A | A | -0.3112 | |
| 28 | P | A | 0.0000 | |
| 29 | V | A | 0.8287 | |
| 30 | I | A | 0.3353 | |
| 31 | T | A | 0.0704 | |
| 32 | T | A | -0.2335 | |
| 33 | P | A | -0.7692 | |
| 34 | L | A | 0.0000 | |
| 35 | E | A | -1.8760 | |
| 36 | T | A | -1.1792 | |
| 37 | V | A | -1.3293 | |
| 38 | D | A | -2.2603 | |
| 39 | A | A | 0.0000 | |
| 40 | L | A | -1.7115 | |
| 41 | V | A | -2.0184 | |
| 42 | E | A | -2.4204 | |
| 43 | E | A | -1.4521 | |
| 44 | V | A | 0.8066 | |
| 45 | A | A | 0.0000 | |
| 46 | T | A | 0.6180 | |
| 47 | F | A | 0.0000 | |
| 48 | M | A | 0.1061 | |
| 49 | C | A | 0.0000 | |
| 50 | A | A | -0.0678 | |
| 51 | V | A | -0.1483 | |
| 52 | E | A | -1.2331 | |
| 53 | S | A | -0.4859 | |
| 54 | Y | A | 0.2901 | |
| 55 | P | A | -0.5715 | |
| 56 | Q | A | -2.0343 | |
| 57 | P | A | 0.0000 | |
| 58 | E | A | -2.7398 | |
| 59 | I | A | 0.0000 | |
| 60 | S | A | -0.5940 | |
| 61 | W | A | 0.0000 | |
| 62 | T | A | 0.2990 | |
| 63 | R | A | -0.1965 | |
| 64 | N | A | -0.5378 | |
| 65 | K | A | -0.6952 | |
| 66 | I | A | 1.2341 | |
| 67 | L | A | 1.3223 | |
| 68 | I | A | 0.0000 | |
| 69 | K | A | 0.2325 | |
| 70 | L | A | 1.6881 | |
| 71 | F | A | 1.8039 | |
| 72 | D | A | 0.2770 | |
| 73 | T | A | 0.2891 | |
| 74 | R | A | 0.2387 | |
| 75 | Y | A | 0.0000 | |
| 76 | S | A | 0.1734 | |
| 77 | I | A | -0.6069 | |
| 78 | R | A | -2.6558 | |
| 79 | E | A | -3.0949 | |
| 80 | N | A | -3.1040 | |
| 81 | G | A | -1.9820 | |
| 82 | Q | A | -1.3998 | |
| 83 | L | A | -0.8028 | |
| 84 | L | A | 0.0000 | |
| 85 | T | A | 0.0000 | |
| 86 | I | A | 0.0000 | |
| 87 | L | A | 0.4125 | |
| 88 | S | A | -0.6608 | |
| 89 | V | A | 0.0000 | |
| 90 | E | A | -2.5940 | |
| 91 | D | A | -3.0671 | |
| 92 | S | A | -1.6812 | |
| 93 | D | A | 0.0000 | |
| 94 | D | A | -1.9230 | |
| 95 | G | A | -0.7123 | |
| 96 | I | A | 0.3192 | |
| 97 | Y | A | 0.0000 | |
| 98 | C | A | 0.0000 | |
| 99 | C | A | 0.0000 | |
| 100 | T | A | -1.0658 | |
| 101 | A | A | 0.0000 | |
| 102 | N | A | -1.7950 | |
| 103 | N | A | -1.4789 | |
| 104 | G | A | -1.1088 | |
| 105 | V | A | -0.3807 | |
| 106 | G | A | -0.5915 | |
| 107 | G | A | -0.6645 | |
| 108 | A | A | -0.7738 | |
| 109 | V | A | -0.2996 | |
| 110 | E | A | -1.4123 | |
| 111 | S | A | -0.9010 | |
| 112 | C | A | -0.2964 | |
| 113 | G | A | 0.0000 | |
| 114 | A | A | -0.4916 | |
| 115 | L | A | 0.0000 | |
| 116 | Q | A | -1.8112 | |
| 117 | V | A | 0.0000 | |
| 118 | K | A | -2.6462 | |
| 119 | M | A | -2.1793 | |
| 120 | K | A | -2.4269 | |
| 121 | P | A | -1.8157 | |
| 122 | K | A | -1.2696 | |
| 123 | I | A | -0.2838 | |
| 124 | T | A | -0.9225 | |
| 125 | R | A | -1.7043 | |
| 126 | P | A | -0.6729 | |
| 127 | P | A | 0.0000 | |
| 128 | I | A | 0.6810 | |
| 129 | N | A | -1.1274 | |
| 130 | V | A | -0.9288 | |
| 131 | K | A | -2.0641 | |
| 132 | I | A | -0.7092 | |
| 133 | I | A | -0.2772 | |
| 134 | E | A | -1.2792 | |
| 135 | G | A | -0.9298 | |
| 136 | L | A | -0.1368 | |
| 137 | K | A | -1.5985 | |
| 138 | A | A | 0.0000 | |
| 139 | V | A | 0.5264 | |
| 140 | L | A | 0.0000 | |
| 141 | P | A | -0.0208 | |
| 142 | C | A | 0.0000 | |
| 143 | T | A | -0.8721 | |
| 144 | T | A | -0.7359 | |
| 145 | M | A | -0.6384 | |
| 146 | G | A | -2.0332 | |
| 147 | N | A | -2.2962 | |
| 148 | P | A | -2.0040 | |
| 149 | K | A | -2.5170 | |
| 150 | P | A | -1.9754 | |
| 151 | S | A | -1.3708 | |
| 152 | V | A | -0.5111 | |
| 153 | S | A | -0.5000 | |
| 154 | W | A | 0.0000 | |
| 155 | I | A | -0.8940 | |
| 156 | K | A | -1.5675 | |
| 157 | G | A | -1.6096 | |
| 158 | D | A | -2.2358 | |
| 159 | S | A | -1.4228 | |
| 160 | P | A | -1.3507 | |
| 161 | L | A | -1.7337 | |
| 162 | R | A | -2.9866 | |
| 163 | E | A | -3.4122 | |
| 164 | N | A | -2.6528 | |
| 165 | S | A | -1.5547 | |
| 166 | R | A | -2.1430 | |
| 167 | I | A | 0.0000 | |
| 168 | A | A | -1.5131 | |
| 169 | V | A | -0.6658 | |
| 170 | L | A | -0.4534 | |
| 171 | E | A | -1.6150 | |
| 172 | S | A | -0.9802 | |
| 173 | G | A | 0.0000 | |
| 174 | S | A | 0.0000 | |
| 175 | L | A | 0.0000 | |
| 176 | R | A | -1.1412 | |
| 177 | I | A | 0.0000 | |
| 178 | H | A | -1.9441 | |
| 179 | N | A | -1.7732 | |
| 180 | V | A | 0.0000 | |
| 181 | Q | A | -2.3686 | |
| 182 | K | A | -2.7848 | |
| 183 | E | A | -2.8396 | |
| 184 | D | A | 0.0000 | |
| 185 | A | A | -2.0577 | |
| 186 | G | A | -1.7262 | |
| 187 | Q | A | -1.9392 | |
| 188 | Y | A | 0.0000 | |
| 189 | R | A | -0.3906 | |
| 190 | C | A | 0.0000 | |
| 191 | V | A | -0.0365 | |
| 192 | A | A | 0.0000 | |
| 193 | K | A | -2.2913 | |
| 194 | N | A | -1.9664 | |
| 195 | S | A | -1.2016 | |
| 196 | L | A | -0.9025 | |
| 197 | G | A | -1.1724 | |
| 198 | T | A | -0.9093 | |
| 199 | A | A | -0.2111 | |
| 200 | Y | A | 0.8415 | |
| 201 | S | A | 0.0694 | |
| 202 | K | A | -0.3948 | |
| 203 | V | A | 0.4258 | |
| 204 | V | A | 0.0000 | |
| 205 | K | A | -1.9341 | |
| 206 | L | A | 0.0000 | |
| 207 | E | A | -2.0458 | |
| 208 | V | A | 0.0000 | |
| 209 | E | A | -0.7071 | |
| 210 | V | A | -0.0054 | |
| 211 | F | A | 0.5923 | |
| 212 | A | A | 0.0000 | |
| 213 | R | A | -1.8145 | |
| 214 | I | A | 0.0000 | |
| 215 | L | A | -0.6803 | |
| 216 | R | A | -2.1154 | |
| 217 | A | A | -1.5073 | |
| 218 | P | A | 0.0000 | |
| 219 | E | A | -2.3290 | |
| 220 | S | A | -1.3598 | |
| 221 | H | A | -1.4274 | |
| 222 | N | A | -1.4307 | |
| 223 | V | A | -0.1252 | |
| 224 | T | A | 0.2263 | |
| 225 | F | A | 1.2871 | |
| 226 | G | A | 1.2455 | |
| 227 | S | A | 1.8923 | |
| 228 | F | A | 2.6548 | |
| 229 | V | A | 0.0000 | |
| 230 | T | A | -0.1684 | |
| 231 | L | A | 0.0000 | |
| 232 | H | A | -1.8841 | |
| 233 | C | A | 0.0000 | |
| 234 | T | A | -0.9896 | |
| 235 | A | A | 0.0000 | |
| 236 | T | A | -0.6072 | |
| 237 | G | A | 0.0000 | |
| 238 | I | A | -0.0987 | |
| 239 | P | A | -0.1336 | |
| 240 | V | A | -0.2239 | |
| 241 | P | A | 0.0000 | |
| 242 | T | A | -0.1918 | |
| 243 | I | A | 0.0000 | |
| 244 | T | A | 0.1684 | |
| 245 | W | A | 0.0000 | |
| 246 | I | A | -0.3334 | |
| 247 | E | A | -1.0937 | |
| 248 | N | A | -1.6870 | |
| 249 | G | A | -1.5112 | |
| 250 | N | A | -1.7802 | |
| 251 | A | A | -0.7243 | |
| 252 | V | A | -0.5229 | |
| 253 | S | A | -0.4783 | |
| 254 | S | A | -0.1076 | |
| 255 | G | A | 0.1470 | |
| 256 | S | A | -0.0497 | |
| 257 | I | A | 0.0703 | |
| 258 | Q | A | -1.6413 | |
| 259 | E | A | -1.6603 | |
| 260 | S | A | -0.8012 | |
| 261 | V | A | 0.0175 | |
| 262 | K | A | -1.9693 | |
| 263 | D | A | -2.6000 | |
| 264 | R | A | -1.7173 | |
| 265 | V | A | -0.9039 | |
| 266 | I | A | 0.0000 | |
| 267 | D | A | -1.1316 | |
| 268 | S | A | 0.0000 | |
| 269 | R | A | -1.5993 | |
| 270 | L | A | 0.0000 | |
| 271 | Q | A | -0.1923 | |
| 272 | L | A | 0.0000 | |
| 273 | F | A | 2.3187 | |
| 274 | I | A | 0.0000 | |
| 275 | T | A | 0.2850 | |
| 276 | K | A | -1.1848 | |
| 277 | P | A | -0.8787 | |
| 278 | G | A | -0.7277 | |
| 279 | L | A | -0.0045 | |
| 280 | Y | A | 0.0000 | |
| 281 | T | A | -0.4946 | |
| 282 | C | A | 0.0000 | |
| 283 | I | A | -0.8137 | |
| 284 | A | A | 0.0000 | |
| 285 | T | A | -1.1254 | |
| 286 | N | A | -0.9734 | |
| 287 | K | A | -1.8019 | |
| 288 | H | A | -1.1096 | |
| 289 | G | A | -1.6660 | |
| 290 | E | A | -2.4505 | |
| 291 | K | A | -1.7518 | |
| 292 | F | A | 0.4271 | |
| 293 | S | A | 0.0000 | |
| 294 | T | A | -1.3689 | |
| 295 | A | A | -1.3222 | |
| 296 | K | A | -1.8611 | |
| 297 | A | A | -1.1977 | |
| 298 | A | A | -0.4793 | |
| 299 | A | A | 0.0000 | |
| 300 | T | A | -0.6713 | |
| 301 | I | A | 0.0000 | |
| 302 | S | A | -0.8424 | |
| 303 | I | A | 0.0000 | |
| 304 | A | A | -0.8263 | |
| 305 | E | A | -1.6235 | |
| 306 | W | A | -0.8435 | |
| 307 | S | A | -1.3593 | |
| 308 | K | A | -2.5829 | |
| 309 | P | A | -2.3080 | |
| 310 | Q | A | -3.2145 | |
| 311 | K | A | -3.8275 | |
| 312 | D | A | -3.5762 | |
| 313 | N | A | -3.3628 | |
| 314 | K | A | -2.7614 | |
| 315 | G | A | -1.5927 | |
| 316 | Y | A | -0.3343 | |
| 317 | C | A | 0.3582 | |
| 318 | A | A | -0.7882 | |
| 319 | Q | A | -1.9137 | |
| 320 | Y | A | 0.0000 | |
| 321 | R | A | -3.5292 | |
| 322 | G | A | -2.7713 | |
| 323 | E | A | -2.7224 | |
| 324 | V | A | 0.0000 | |
| 325 | C | A | 0.0000 | |
| 326 | N | A | -1.4782 | |
| 327 | A | A | -0.3890 | |
| 328 | V | A | 0.2406 | |
| 329 | L | A | 0.0000 | |
| 330 | A | A | -1.6899 | |
| 331 | K | A | -3.0420 | |
| 332 | D | A | -2.9440 | |
| 333 | A | A | -1.8384 | |
| 334 | L | A | -1.0498 | |
| 335 | V | A | 0.0000 | |
| 336 | F | A | 0.0235 | |
| 337 | L | A | 0.0000 | |
| 338 | N | A | -1.3524 | |
| 339 | T | A | -1.5626 | |
| 340 | S | A | -0.6341 | |
| 341 | Y | A | -0.0676 | |
| 342 | A | A | -0.6763 | |
| 343 | D | A | -2.4516 | |
| 344 | P | A | -2.3625 | |
| 345 | E | A | -3.4626 | |
| 346 | E | A | -3.2035 | |
| 347 | A | A | -1.6371 | |
| 348 | Q | A | -1.9572 | |
| 349 | E | A | -2.4668 | |
| 350 | L | A | 0.0281 | |
| 351 | L | A | 0.2158 | |
| 352 | V | A | 0.0000 | |
| 353 | H | A | -1.0338 | |
| 354 | T | A | -0.4529 | |
| 355 | A | A | 0.0000 | |
| 356 | W | A | -0.8396 | |
| 357 | N | A | -1.5239 | |
| 358 | E | A | -1.2265 | |
| 359 | L | A | 0.0000 | |
| 360 | K | A | -1.4128 | |
| 361 | V | A | 0.5934 | |
| 362 | V | A | 0.0000 | |
| 363 | S | A | 0.2896 | |
| 364 | P | A | 0.3164 | |
| 365 | V | A | 1.6871 | |
| 366 | C | A | 0.0000 | |
| 367 | R | A | -0.3799 | |
| 368 | P | A | -0.1000 | |
| 369 | A | A | 0.3877 | |
| 370 | A | A | 0.0000 | |
| 371 | E | A | -0.3246 | |
| 372 | A | A | -0.3202 | |
| 373 | L | A | 0.0000 | |
| 374 | L | A | 0.0000 | |
| 375 | C | A | 0.0000 | |
| 376 | N | A | -0.9245 | |
| 377 | H | A | -0.9094 | |
| 378 | I | A | -0.4697 | |
| 379 | F | A | 0.0000 | |
| 380 | Q | A | -0.7370 | |
| 381 | E | A | -0.9718 | |
| 382 | C | A | 0.0681 | |
| 383 | S | A | 0.3153 | |
| 384 | P | A | 0.3161 | |
| 385 | G | A | 0.3467 | |
| 386 | V | A | 1.7795 | |
| 387 | V | A | 0.8893 | |
| 388 | P | A | 0.5987 | |
| 389 | T | A | 0.2414 | |
| 390 | P | A | -0.2323 | |
| 391 | I | A | 0.2015 | |
| 392 | P | A | -0.4884 | |
| 393 | I | A | 0.0000 | |
| 394 | C | A | 0.0000 | |
| 395 | R | A | -1.8803 | |
| 396 | E | A | -1.0086 | |
| 397 | Y | A | -0.1940 | |
| 398 | C | A | 0.0000 | |
| 399 | L | A | -0.5913 | |
| 400 | A | A | 0.2816 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -1.3737 | |
| 403 | E | A | -1.2473 | |
| 404 | L | A | 1.2495 | |
| 405 | F | A | 2.0552 | |
| 406 | C | A | 0.6582 | |
| 407 | A | A | -0.4516 | |
| 408 | K | A | -1.4345 | |
| 409 | E | A | -0.7095 | |
| 410 | W | A | 0.0000 | |
| 411 | L | A | -0.7377 | |
| 412 | V | A | -0.6082 | |
| 413 | M | A | 0.0000 | |
| 414 | E | A | -2.3473 | |
| 415 | E | A | -2.5489 | |
| 416 | K | A | -2.2696 | |
| 417 | T | A | -2.2852 | |
| 418 | H | A | -2.4647 | |
| 419 | R | A | -2.7605 | |
| 420 | G | A | -1.8635 | |
| 421 | L | A | -1.5248 | |
| 422 | Y | A | -1.9084 | |
| 423 | R | A | -2.6831 | |
| 424 | S | A | -1.9054 | |
| 425 | E | A | -2.4737 | |
| 426 | M | A | -1.3400 | |
| 427 | H | A | -1.3655 | |
| 428 | L | A | -0.4295 | |
| 429 | L | A | -0.3318 | |
| 430 | S | A | -0.5589 | |
| 431 | V | A | -0.5142 | |
| 432 | P | A | -1.3926 | |
| 433 | E | A | -2.5364 | |
| 434 | C | A | 0.0000 | |
| 435 | S | A | -1.7809 | |
| 436 | K | A | -2.4640 | |
| 437 | L | A | -1.4856 | |
| 438 | P | A | -0.6868 | |
| 439 | S | A | -0.7135 | |
| 440 | M | A | -0.7491 | |
| 441 | H | A | -0.7311 | |
| 442 | W | A | 0.4136 | |
| 443 | D | A | -0.3443 | |
| 444 | P | A | -0.6778 | |
| 445 | T | A | -0.2798 | |
| 446 | A | A | 0.0924 | |
| 447 | C | A | 0.0000 | |
| 448 | A | A | -0.7118 | |
| 449 | R | A | -1.5541 | |
| 450 | L | A | -0.1027 |
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 | -0.658 | 6.1629 | View | CSV | PDB |
| 4.5 | -0.7282 | 6.1629 | View | CSV | PDB |
| 5.0 | -0.8153 | 6.1629 | View | CSV | PDB |
| 5.5 | -0.899 | 6.1629 | View | CSV | PDB |
| 6.0 | -0.958 | 6.1629 | View | CSV | PDB |
| 6.5 | -0.9772 | 6.1629 | View | CSV | PDB |
| 7.0 | -0.955 | 6.1629 | View | CSV | PDB |
| 7.5 | -0.9037 | 6.1629 | View | CSV | PDB |
| 8.0 | -0.8367 | 6.1629 | View | CSV | PDB |
| 8.5 | -0.7605 | 6.1629 | View | CSV | PDB |
| 9.0 | -0.6776 | 6.1629 | 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