| Chain sequence(s) |
A: MYPTGQQISFQTTPLNVQDPTRMMNLDQSSPVARNETQNGGGIAHAEFAMFNSKRLESDLEAMGNKIKQHEDNLKFLKSQKNKMDEAIVDLQVHMSKLNSSPTPRSENSDNSLQGEDINAQILRHENSAAGVLSLVETLHGAQASQLMLTKGVVGVVAKLGKVNDENLSQILSNYLGTRSMLAVVCRNYESVTALEAYDNHGNIDINAGLHCLGSSIGREIGDSFDAICLENLRPYVGQHIADDLQRRLDLLKPKLPNGECPPGFLGFAVNMIQIDPAYLLCVTSYGYGLRETLFYNLFSRLQVYKTRADMISALPCISDGAVSLDGGIIRKTGIFNLGNRDEVNVRFAKPTASRTMDNYSEAEKKMKELKWKKEKTLEDIKREQVLREHAVFNFGKKKEEFVRCLAQSSCTNQPMNTPR
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] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:27)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/e87338c96ad9663/tmp/folded.pdb (00:07:27)
[INFO] Main: Simulation completed successfully. (00:09:13)
|
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 | 1.6206 | |
| 2 | Y | A | 1.6219 | |
| 3 | P | A | 0.3330 | |
| 4 | T | A | -0.3906 | |
| 5 | G | A | -1.0380 | |
| 6 | Q | A | -1.5374 | |
| 7 | Q | A | -0.7547 | |
| 8 | I | A | 1.3129 | |
| 9 | S | A | 0.8921 | |
| 10 | F | A | 1.6091 | |
| 11 | Q | A | -0.1685 | |
| 12 | T | A | -0.0966 | |
| 13 | T | A | -0.1576 | |
| 14 | P | A | 0.2159 | |
| 15 | L | A | 1.1118 | |
| 16 | N | A | -0.2911 | |
| 17 | V | A | 0.4590 | |
| 18 | Q | A | -1.4441 | |
| 19 | D | A | -2.5214 | |
| 20 | P | A | -1.5745 | |
| 21 | T | A | -1.2642 | |
| 22 | R | A | -1.6591 | |
| 23 | M | A | 0.4887 | |
| 24 | M | A | 0.7390 | |
| 25 | N | A | -0.5333 | |
| 26 | L | A | 0.2009 | |
| 27 | D | A | -1.8801 | |
| 28 | Q | A | -2.1004 | |
| 29 | S | A | -1.1022 | |
| 30 | S | A | -0.4795 | |
| 31 | P | A | 0.1326 | |
| 32 | V | A | 0.9954 | |
| 33 | A | A | -0.6062 | |
| 34 | R | A | -2.4474 | |
| 35 | N | A | -2.9974 | |
| 36 | E | A | -3.1541 | |
| 37 | T | A | -2.1732 | |
| 38 | Q | A | -2.5356 | |
| 39 | N | A | -2.0751 | |
| 40 | G | A | -1.2795 | |
| 41 | G | A | -0.8918 | |
| 42 | G | A | -0.4781 | |
| 43 | I | A | 1.3673 | |
| 44 | A | A | 0.7830 | |
| 45 | H | A | 0.6816 | |
| 46 | A | A | 0.7491 | |
| 47 | E | A | 1.0732 | |
| 48 | F | A | 2.3335 | |
| 49 | A | A | 1.1261 | |
| 50 | M | A | 1.1558 | |
| 51 | F | A | 1.3716 | |
| 52 | N | A | 0.0180 | |
| 53 | S | A | -0.9859 | |
| 54 | K | A | -2.3440 | |
| 55 | R | A | -3.1161 | |
| 56 | L | A | 0.0000 | |
| 57 | E | A | -3.5062 | |
| 58 | S | A | -3.0671 | |
| 59 | D | A | -2.9941 | |
| 60 | L | A | 0.0000 | |
| 61 | E | A | -3.1434 | |
| 62 | A | A | -2.2249 | |
| 63 | M | A | -2.0664 | |
| 64 | G | A | -2.1886 | |
| 65 | N | A | -3.4659 | |
| 66 | K | A | -3.3148 | |
| 67 | I | A | -2.9599 | |
| 68 | K | A | -4.2108 | |
| 69 | Q | A | -4.2417 | |
| 70 | H | A | 0.0000 | |
| 71 | E | A | -4.1775 | |
| 72 | D | A | -3.9452 | |
| 73 | N | A | -2.5115 | |
| 74 | L | A | 0.0000 | |
| 75 | K | A | -2.5800 | |
| 76 | F | A | -0.3444 | |
| 77 | L | A | -1.1970 | |
| 78 | K | A | -2.2871 | |
| 79 | S | A | -1.6985 | |
| 80 | Q | A | -1.8503 | |
| 81 | K | A | -2.7035 | |
| 82 | N | A | -3.1463 | |
| 83 | K | A | -3.2785 | |
| 84 | M | A | -2.5305 | |
| 85 | D | A | -2.3490 | |
| 86 | E | A | -2.9327 | |
| 87 | A | A | -1.7842 | |
| 88 | I | A | 0.0000 | |
| 89 | V | A | -0.1216 | |
| 90 | D | A | -1.5474 | |
| 91 | L | A | 0.0000 | |
| 92 | Q | A | -1.1055 | |
| 93 | V | A | -0.3487 | |
| 94 | H | A | -1.2013 | |
| 95 | M | A | -1.4299 | |
| 96 | S | A | -1.5241 | |
| 97 | K | A | -2.1102 | |
| 98 | L | A | -1.2173 | |
| 99 | N | A | -1.6347 | |
| 100 | S | A | -1.5565 | |
| 101 | S | A | -1.1595 | |
| 102 | P | A | -0.9518 | |
| 103 | T | A | -1.0394 | |
| 104 | P | A | -1.5942 | |
| 105 | R | A | -2.8470 | |
| 106 | S | A | -2.4704 | |
| 107 | E | A | -3.3634 | |
| 108 | N | A | -3.1572 | |
| 109 | S | A | -2.4572 | |
| 110 | D | A | -2.8971 | |
| 111 | N | A | -2.3407 | |
| 112 | S | A | -1.0955 | |
| 113 | L | A | -0.1382 | |
| 114 | Q | A | -2.2333 | |
| 115 | G | A | -2.4929 | |
| 116 | E | A | -2.9626 | |
| 117 | D | A | -3.1502 | |
| 118 | I | A | -1.7405 | |
| 119 | N | A | -1.3539 | |
| 120 | A | A | -1.2833 | |
| 121 | Q | A | 0.0000 | |
| 122 | I | A | 0.0000 | |
| 123 | L | A | -1.1270 | |
| 124 | R | A | -2.4351 | |
| 125 | H | A | -2.4640 | |
| 126 | E | A | -3.5298 | |
| 127 | N | A | -3.6334 | |
| 128 | S | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | 0.0000 | |
| 131 | G | A | 0.0000 | |
| 132 | V | A | 0.0000 | |
| 133 | L | A | 0.0000 | |
| 134 | S | A | 0.0000 | |
| 135 | L | A | 0.1096 | |
| 136 | V | A | 0.0000 | |
| 137 | E | A | -1.0519 | |
| 138 | T | A | -0.1640 | |
| 139 | L | A | 0.8316 | |
| 140 | H | A | -0.7369 | |
| 141 | G | A | -0.9266 | |
| 142 | A | A | -1.1187 | |
| 143 | Q | A | -1.8347 | |
| 144 | A | A | 0.0000 | |
| 145 | S | A | -1.6519 | |
| 146 | Q | A | -1.7221 | |
| 147 | L | A | -0.4661 | |
| 148 | M | A | 0.4112 | |
| 149 | L | A | 0.1845 | |
| 150 | T | A | -0.7923 | |
| 151 | K | A | -1.6759 | |
| 152 | G | A | -1.0889 | |
| 153 | V | A | -0.3292 | |
| 154 | V | A | -0.3071 | |
| 155 | G | A | -0.0841 | |
| 156 | V | A | 0.0000 | |
| 157 | V | A | 0.0000 | |
| 158 | A | A | 0.0000 | |
| 159 | K | A | -0.7424 | |
| 160 | L | A | 0.0000 | |
| 161 | G | A | 0.0000 | |
| 162 | K | A | -1.9453 | |
| 163 | V | A | 0.0000 | |
| 164 | N | A | -3.1300 | |
| 165 | D | A | -3.3688 | |
| 166 | E | A | -3.7068 | |
| 167 | N | A | -2.5558 | |
| 168 | L | A | 0.0000 | |
| 169 | S | A | 0.0000 | |
| 170 | Q | A | -1.6958 | |
| 171 | I | A | 0.0000 | |
| 172 | L | A | 0.0000 | |
| 173 | S | A | 0.0000 | |
| 174 | N | A | -1.2649 | |
| 175 | Y | A | -0.3439 | |
| 176 | L | A | -0.2273 | |
| 177 | G | A | -1.1943 | |
| 178 | T | A | -1.5319 | |
| 179 | R | A | -2.1589 | |
| 180 | S | A | -0.8870 | |
| 181 | M | A | 0.0000 | |
| 182 | L | A | 0.0000 | |
| 183 | A | A | 0.0000 | |
| 184 | V | A | 0.0000 | |
| 185 | V | A | 0.0000 | |
| 186 | C | A | 0.0000 | |
| 187 | R | A | -1.4951 | |
| 188 | N | A | -1.0220 | |
| 189 | Y | A | -0.2866 | |
| 190 | E | A | -1.4537 | |
| 191 | S | A | -0.7924 | |
| 192 | V | A | -0.0389 | |
| 193 | T | A | -0.2122 | |
| 194 | A | A | -0.1432 | |
| 195 | L | A | 0.0000 | |
| 196 | E | A | 0.2424 | |
| 197 | A | A | 0.3011 | |
| 198 | Y | A | 0.2831 | |
| 199 | D | A | -1.5150 | |
| 200 | N | A | -2.2168 | |
| 201 | H | A | -2.0625 | |
| 202 | G | A | -1.4957 | |
| 203 | N | A | -0.9201 | |
| 204 | I | A | 0.5778 | |
| 205 | D | A | 0.0945 | |
| 206 | I | A | 0.9328 | |
| 207 | N | A | -0.4168 | |
| 208 | A | A | 0.1410 | |
| 209 | G | A | 0.3207 | |
| 210 | L | A | 0.0000 | |
| 211 | H | A | -0.1801 | |
| 212 | C | A | -0.1258 | |
| 213 | L | A | 0.0345 | |
| 214 | G | A | 0.0000 | |
| 215 | S | A | -0.6371 | |
| 216 | S | A | -0.4695 | |
| 217 | I | A | 0.0777 | |
| 218 | G | A | -0.7479 | |
| 219 | R | A | 0.0000 | |
| 220 | E | A | -2.7732 | |
| 221 | I | A | 0.0000 | |
| 222 | G | A | -2.5465 | |
| 223 | D | A | -3.1412 | |
| 224 | S | A | -1.6145 | |
| 225 | F | A | -1.1028 | |
| 226 | D | A | -0.6670 | |
| 227 | A | A | 0.1839 | |
| 228 | I | A | 0.0880 | |
| 229 | C | A | -0.4732 | |
| 230 | L | A | 0.0000 | |
| 231 | E | A | -1.0021 | |
| 232 | N | A | -1.6922 | |
| 233 | L | A | -1.4592 | |
| 234 | R | A | -1.9794 | |
| 235 | P | A | -0.4434 | |
| 236 | Y | A | 0.2961 | |
| 237 | V | A | 1.2085 | |
| 238 | G | A | -0.0709 | |
| 239 | Q | A | -1.3071 | |
| 240 | H | A | -1.2887 | |
| 241 | I | A | -0.5804 | |
| 242 | A | A | -0.8660 | |
| 243 | D | A | -1.5306 | |
| 244 | D | A | -0.6331 | |
| 245 | L | A | 0.6859 | |
| 246 | Q | A | -0.3908 | |
| 247 | R | A | -0.9934 | |
| 248 | R | A | -1.4450 | |
| 249 | L | A | 0.0000 | |
| 250 | D | A | -1.5364 | |
| 251 | L | A | -0.6098 | |
| 252 | L | A | 0.2006 | |
| 253 | K | A | -1.3415 | |
| 254 | P | A | 0.0000 | |
| 255 | K | A | -2.6283 | |
| 256 | L | A | -1.6867 | |
| 257 | P | A | -1.5331 | |
| 258 | N | A | -2.2420 | |
| 259 | G | A | -2.2017 | |
| 260 | E | A | -2.7328 | |
| 261 | C | A | -1.7911 | |
| 262 | P | A | 0.0000 | |
| 263 | P | A | -0.8449 | |
| 264 | G | A | -0.7598 | |
| 265 | F | A | -0.1776 | |
| 266 | L | A | 0.3090 | |
| 267 | G | A | -0.0192 | |
| 268 | F | A | 0.0000 | |
| 269 | A | A | 0.0000 | |
| 270 | V | A | 0.0000 | |
| 271 | N | A | -0.7482 | |
| 272 | M | A | -0.4621 | |
| 273 | I | A | 0.0000 | |
| 274 | Q | A | -1.6417 | |
| 275 | I | A | 0.0000 | |
| 276 | D | A | -1.7297 | |
| 277 | P | A | -1.4369 | |
| 278 | A | A | 0.0000 | |
| 279 | Y | A | -0.1285 | |
| 280 | L | A | 0.0000 | |
| 281 | L | A | 0.2251 | |
| 282 | C | A | 0.0000 | |
| 283 | V | A | 0.0000 | |
| 284 | T | A | 0.0000 | |
| 285 | S | A | 0.0187 | |
| 286 | Y | A | 1.2821 | |
| 287 | G | A | 0.5814 | |
| 288 | Y | A | 0.8874 | |
| 289 | G | A | 0.0000 | |
| 290 | L | A | 0.0000 | |
| 291 | R | A | 0.0000 | |
| 292 | E | A | 0.0000 | |
| 293 | T | A | 0.0000 | |
| 294 | L | A | 0.0000 | |
| 295 | F | A | 0.0000 | |
| 296 | Y | A | -0.5616 | |
| 297 | N | A | -1.1097 | |
| 298 | L | A | -0.2199 | |
| 299 | F | A | 0.0000 | |
| 300 | S | A | -0.6759 | |
| 301 | R | A | -1.0675 | |
| 302 | L | A | 0.0000 | |
| 303 | Q | A | 0.0000 | |
| 304 | V | A | 0.0000 | |
| 305 | Y | A | 0.0000 | |
| 306 | K | A | -1.8900 | |
| 307 | T | A | -1.5641 | |
| 308 | R | A | -1.5541 | |
| 309 | A | A | -0.7985 | |
| 310 | D | A | -0.8468 | |
| 311 | M | A | 0.0000 | |
| 312 | I | A | 0.5320 | |
| 313 | S | A | 0.0316 | |
| 314 | A | A | 0.0000 | |
| 315 | L | A | 0.4382 | |
| 316 | P | A | -0.1443 | |
| 317 | C | A | -0.4273 | |
| 318 | I | A | 0.0000 | |
| 319 | S | A | -0.7651 | |
| 320 | D | A | -1.3141 | |
| 321 | G | A | 0.0000 | |
| 322 | A | A | 0.0000 | |
| 323 | V | A | 0.0000 | |
| 324 | S | A | 0.0000 | |
| 325 | L | A | -1.0225 | |
| 326 | D | A | -1.5023 | |
| 327 | G | A | 0.0000 | |
| 328 | G | A | 0.0000 | |
| 329 | I | A | 0.0000 | |
| 330 | I | A | 0.0000 | |
| 331 | R | A | -1.0963 | |
| 332 | K | A | -1.4732 | |
| 333 | T | A | -0.5969 | |
| 334 | G | A | 0.1976 | |
| 335 | I | A | 1.3987 | |
| 336 | F | A | 1.2960 | |
| 337 | N | A | -0.0501 | |
| 338 | L | A | 0.7489 | |
| 339 | G | A | -1.1339 | |
| 340 | N | A | -2.5640 | |
| 341 | R | A | -3.2728 | |
| 342 | D | A | -3.7098 | |
| 343 | E | A | -3.4065 | |
| 344 | V | A | 0.0000 | |
| 345 | N | A | -1.6958 | |
| 346 | V | A | 0.0000 | |
| 347 | R | A | -1.9904 | |
| 348 | F | A | 0.0000 | |
| 349 | A | A | -2.5878 | |
| 350 | K | A | -3.6419 | |
| 351 | P | A | -1.7498 | |
| 352 | T | A | -1.1227 | |
| 353 | A | A | -0.8106 | |
| 354 | S | A | -1.2953 | |
| 355 | R | A | -2.1716 | |
| 356 | T | A | -1.2920 | |
| 357 | M | A | -1.1294 | |
| 358 | D | A | -2.9598 | |
| 359 | N | A | -2.5743 | |
| 360 | Y | A | -1.6766 | |
| 361 | S | A | -2.2482 | |
| 362 | E | A | -3.4390 | |
| 363 | A | A | 0.0000 | |
| 364 | E | A | -2.4861 | |
| 365 | K | A | -2.5458 | |
| 366 | K | A | -2.7534 | |
| 367 | M | A | 0.0000 | |
| 368 | K | A | -1.8966 | |
| 369 | E | A | -2.0770 | |
| 370 | L | A | -1.9592 | |
| 371 | K | A | -2.4169 | |
| 372 | W | A | -1.7845 | |
| 373 | K | A | -2.3609 | |
| 374 | K | A | -2.9935 | |
| 375 | E | A | -3.2522 | |
| 376 | K | A | -2.8633 | |
| 377 | T | A | 0.0000 | |
| 378 | L | A | -2.3422 | |
| 379 | E | A | -3.7477 | |
| 380 | D | A | -3.2615 | |
| 381 | I | A | -2.3135 | |
| 382 | K | A | -2.9730 | |
| 383 | R | A | -2.6285 | |
| 384 | E | A | 0.0000 | |
| 385 | Q | A | -1.9391 | |
| 386 | V | A | -0.3964 | |
| 387 | L | A | -0.1617 | |
| 388 | R | A | -1.6517 | |
| 389 | E | A | -0.5515 | |
| 390 | H | A | -0.4575 | |
| 391 | A | A | 0.0000 | |
| 392 | V | A | 0.3977 | |
| 393 | F | A | 0.6942 | |
| 394 | N | A | -1.0099 | |
| 395 | F | A | -1.1817 | |
| 396 | G | A | -1.3829 | |
| 397 | K | A | -2.8169 | |
| 398 | K | A | -2.8160 | |
| 399 | K | A | -2.8869 | |
| 400 | E | A | -3.3951 | |
| 401 | E | A | -3.2666 | |
| 402 | F | A | 0.0000 | |
| 403 | V | A | -0.4377 | |
| 404 | R | A | -2.2740 | |
| 405 | C | A | -1.0718 | |
| 406 | L | A | 0.0658 | |
| 407 | A | A | -0.4753 | |
| 408 | Q | A | -1.2012 | |
| 409 | S | A | -0.5929 | |
| 410 | S | A | -0.8552 | |
| 411 | C | A | -0.4641 | |
| 412 | T | A | -1.1808 | |
| 413 | N | A | -1.8720 | |
| 414 | Q | A | -1.6955 | |
| 415 | P | A | -0.9375 | |
| 416 | M | A | -0.1936 | |
| 417 | N | A | -1.3242 | |
| 418 | T | A | -1.0073 | |
| 419 | P | A | -1.3877 | |
| 420 | R | A | -2.1421 |
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 | -0.7484 | 5.6698 | View | CSV | PDB |
| 4.5 | -0.8315 | 5.6078 | View | CSV | PDB |
| 5.0 | -0.9312 | 5.5258 | View | CSV | PDB |
| 5.5 | -1.0281 | 5.4466 | View | CSV | PDB |
| 6.0 | -1.1035 | 5.3857 | View | CSV | PDB |
| 6.5 | -1.1444 | 5.3522 | View | CSV | PDB |
| 7.0 | -1.1503 | 5.3524 | View | CSV | PDB |
| 7.5 | -1.131 | 5.3807 | View | CSV | PDB |
| 8.0 | -1.0968 | 5.4236 | View | CSV | PDB |
| 8.5 | -1.0517 | 5.472 | View | CSV | PDB |
| 9.0 | -0.9958 | 5.5217 | 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