| Chain sequence(s) |
A: MAENSNIDDIKAPLLAALGAADLALATVNELITNLRERAEETRTDTRSRVEESRARLTKLQEDLPEQLTELREKFTAEELRKAAEGYLEAATSRYNELVERGEAALERLRSQQSFEEVSARAEGYVDQAVELTQEALGTVASQTRAVGERAAKLVGIELPKKAAPAKKAAPAKKAAPAKKAAAKKAPAKKAAAKKVTQKEAAAKAKFVAAWTLKAAAEAAAKPVAVRTHLRNMVILPEKKQKPEEPKKSEPASNNPKKAGVYNGKTYVTVEIKGPGPGKAQLAKAVKNPAPISGPGPGDVLISNMSGKLSHEVGPGPGAVSGGAAAASGAAQDSAAYKPVAVRTHLAAYTAAFIAKLRAAYSVAGVYNGKAAYAPQDKPAEAAAYAPAAQAPPAAAYNPAPISNQAAAYEEGDLGFSLFAAYAAQDSAPAEKAAYAVSGGAAAAHHHHHH
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 (00:07:14)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/cfeab36c6ca40b1/tmp/folded.pdb (00:07:14)
[INFO] Main: Simulation completed successfully. (00:08:59)
|
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 | 0.0328 | |
| 2 | A | A | -1.0265 | |
| 3 | E | A | -2.3095 | |
| 4 | N | A | -2.5937 | |
| 5 | S | A | -2.4321 | |
| 6 | N | A | -2.9397 | |
| 7 | I | A | -2.2540 | |
| 8 | D | A | -2.9328 | |
| 9 | D | A | -3.0895 | |
| 10 | I | A | 0.0000 | |
| 11 | K | A | 0.0000 | |
| 12 | A | A | -0.6996 | |
| 13 | P | A | -0.4122 | |
| 14 | L | A | -0.2241 | |
| 15 | L | A | 0.0000 | |
| 16 | A | A | 0.0138 | |
| 17 | A | A | 0.0606 | |
| 18 | L | A | 0.0000 | |
| 19 | G | A | 0.0000 | |
| 20 | A | A | -0.1613 | |
| 21 | A | A | 0.0184 | |
| 22 | D | A | 0.0000 | |
| 23 | L | A | 0.0730 | |
| 24 | A | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | A | A | -0.4913 | |
| 27 | T | A | 0.1770 | |
| 28 | V | A | 0.4848 | |
| 29 | N | A | -0.2412 | |
| 30 | E | A | -0.3762 | |
| 31 | L | A | 0.3657 | |
| 32 | I | A | 0.3985 | |
| 33 | T | A | -0.0882 | |
| 34 | N | A | 0.0000 | |
| 35 | L | A | 0.0000 | |
| 36 | R | A | -1.9809 | |
| 37 | E | A | -2.9280 | |
| 38 | R | A | -2.7268 | |
| 39 | A | A | -3.1798 | |
| 40 | E | A | -3.4898 | |
| 41 | E | A | -3.9372 | |
| 42 | T | A | 0.0000 | |
| 43 | R | A | -2.7190 | |
| 44 | T | A | -2.3225 | |
| 45 | D | A | -2.3412 | |
| 46 | T | A | 0.0000 | |
| 47 | R | A | -2.5758 | |
| 48 | S | A | -2.4094 | |
| 49 | R | A | -2.0214 | |
| 50 | V | A | 0.0000 | |
| 51 | E | A | -3.8141 | |
| 52 | E | A | -3.6779 | |
| 53 | S | A | 0.0000 | |
| 54 | R | A | -3.3000 | |
| 55 | A | A | -2.9245 | |
| 56 | R | A | -3.1529 | |
| 57 | L | A | 0.0000 | |
| 58 | T | A | -2.7594 | |
| 59 | K | A | -3.6279 | |
| 60 | L | A | -2.8154 | |
| 61 | Q | A | -3.2104 | |
| 62 | E | A | -4.0417 | |
| 63 | D | A | -3.9186 | |
| 64 | L | A | 0.0000 | |
| 65 | P | A | -2.7197 | |
| 66 | E | A | -3.3443 | |
| 67 | Q | A | -2.2063 | |
| 68 | L | A | 0.0000 | |
| 69 | T | A | -2.6178 | |
| 70 | E | A | -3.1219 | |
| 71 | L | A | 0.0000 | |
| 72 | R | A | -3.2466 | |
| 73 | E | A | -3.2863 | |
| 74 | K | A | -2.6379 | |
| 75 | F | A | -1.3543 | |
| 76 | T | A | -1.9268 | |
| 77 | A | A | -3.1319 | |
| 78 | E | A | -3.7562 | |
| 79 | E | A | -3.7665 | |
| 80 | L | A | 0.0000 | |
| 81 | R | A | -4.0128 | |
| 82 | K | A | -3.9793 | |
| 83 | A | A | -2.4466 | |
| 84 | A | A | 0.0000 | |
| 85 | E | A | -2.9341 | |
| 86 | G | A | -2.1330 | |
| 87 | Y | A | -1.1152 | |
| 88 | L | A | -1.8006 | |
| 89 | E | A | -2.2340 | |
| 90 | A | A | -1.2568 | |
| 91 | A | A | 0.0000 | |
| 92 | T | A | -1.4615 | |
| 93 | S | A | -1.3097 | |
| 94 | R | A | -1.4018 | |
| 95 | Y | A | 0.0000 | |
| 96 | N | A | -2.1848 | |
| 97 | E | A | -2.6017 | |
| 98 | L | A | 0.0000 | |
| 99 | V | A | -2.5205 | |
| 100 | E | A | -3.4176 | |
| 101 | R | A | -3.0750 | |
| 102 | G | A | -2.5304 | |
| 103 | E | A | -3.5804 | |
| 104 | A | A | -2.7750 | |
| 105 | A | A | -2.5959 | |
| 106 | L | A | 0.0000 | |
| 107 | E | A | -3.6363 | |
| 108 | R | A | -3.5778 | |
| 109 | L | A | 0.0000 | |
| 110 | R | A | -2.5512 | |
| 111 | S | A | -2.1482 | |
| 112 | Q | A | -2.0366 | |
| 113 | Q | A | -1.5036 | |
| 114 | S | A | -0.5782 | |
| 115 | F | A | -0.6710 | |
| 116 | E | A | -2.0872 | |
| 117 | E | A | -1.9900 | |
| 118 | V | A | 0.0000 | |
| 119 | S | A | -1.6637 | |
| 120 | A | A | -1.7883 | |
| 121 | R | A | -2.3552 | |
| 122 | A | A | 0.0000 | |
| 123 | E | A | -2.5791 | |
| 124 | G | A | -1.8856 | |
| 125 | Y | A | -1.6237 | |
| 126 | V | A | -1.5686 | |
| 127 | D | A | -2.4170 | |
| 128 | Q | A | -2.0051 | |
| 129 | A | A | 0.0000 | |
| 130 | V | A | -1.0040 | |
| 131 | E | A | -2.5489 | |
| 132 | L | A | -1.7579 | |
| 133 | T | A | -1.7862 | |
| 134 | Q | A | -2.3626 | |
| 135 | E | A | -2.7064 | |
| 136 | A | A | 0.0000 | |
| 137 | L | A | -1.3154 | |
| 138 | G | A | -1.2016 | |
| 139 | T | A | -1.0656 | |
| 140 | V | A | 0.0000 | |
| 141 | A | A | -0.7930 | |
| 142 | S | A | -0.9244 | |
| 143 | Q | A | -1.0242 | |
| 144 | T | A | -1.3700 | |
| 145 | R | A | -2.9696 | |
| 146 | A | A | -2.1063 | |
| 147 | V | A | 0.0000 | |
| 148 | G | A | -2.7749 | |
| 149 | E | A | -3.7837 | |
| 150 | R | A | -2.9625 | |
| 151 | A | A | 0.0000 | |
| 152 | A | A | -2.3025 | |
| 153 | K | A | -2.2188 | |
| 154 | L | A | -0.1382 | |
| 155 | V | A | -1.1574 | |
| 156 | G | A | -1.1146 | |
| 157 | I | A | -1.4890 | |
| 158 | E | A | -2.5976 | |
| 159 | L | A | -2.2585 | |
| 160 | P | A | -1.9519 | |
| 161 | K | A | -3.3592 | |
| 162 | K | A | -2.5980 | |
| 163 | A | A | -1.9009 | |
| 164 | A | A | -1.2880 | |
| 165 | P | A | -1.6080 | |
| 166 | A | A | -1.4319 | |
| 167 | K | A | -2.5866 | |
| 168 | K | A | -2.8454 | |
| 169 | A | A | -2.1034 | |
| 170 | A | A | -2.1036 | |
| 171 | P | A | -2.1637 | |
| 172 | A | A | -2.0830 | |
| 173 | K | A | -2.8068 | |
| 174 | K | A | -2.8183 | |
| 175 | A | A | -2.1175 | |
| 176 | A | A | -2.1955 | |
| 177 | P | A | -2.1794 | |
| 178 | A | A | -1.9895 | |
| 179 | K | A | -3.1635 | |
| 180 | K | A | -3.2001 | |
| 181 | A | A | -2.4333 | |
| 182 | A | A | -2.3056 | |
| 183 | A | A | -2.3674 | |
| 184 | K | A | -3.4144 | |
| 185 | K | A | -3.5826 | |
| 186 | A | A | -2.6061 | |
| 187 | P | A | -2.2551 | |
| 188 | A | A | -2.3725 | |
| 189 | K | A | -3.3916 | |
| 190 | K | A | -3.1210 | |
| 191 | A | A | -1.6280 | |
| 192 | A | A | -1.1251 | |
| 193 | A | A | -1.2918 | |
| 194 | K | A | -1.8883 | |
| 195 | K | A | -2.1992 | |
| 196 | V | A | -0.3654 | |
| 197 | T | A | 0.0000 | |
| 198 | Q | A | -1.7919 | |
| 199 | K | A | -2.5173 | |
| 200 | E | A | -2.1738 | |
| 201 | A | A | 0.0000 | |
| 202 | A | A | -1.1717 | |
| 203 | A | A | -1.3441 | |
| 204 | K | A | -1.1223 | |
| 205 | A | A | 0.0000 | |
| 206 | K | A | -0.6361 | |
| 207 | F | A | 0.0000 | |
| 208 | V | A | 0.0000 | |
| 209 | A | A | 0.0000 | |
| 210 | A | A | 0.0000 | |
| 211 | W | A | 0.1971 | |
| 212 | T | A | 0.0000 | |
| 213 | L | A | 0.0000 | |
| 214 | K | A | -0.1599 | |
| 215 | A | A | -0.2160 | |
| 216 | A | A | 0.0000 | |
| 217 | A | A | 0.0000 | |
| 218 | E | A | 0.0000 | |
| 219 | A | A | 0.0000 | |
| 220 | A | A | -0.5218 | |
| 221 | A | A | -0.7294 | |
| 222 | K | A | -1.5183 | |
| 223 | P | A | -0.4601 | |
| 224 | V | A | 0.4787 | |
| 225 | A | A | 0.0826 | |
| 226 | V | A | -0.0733 | |
| 227 | R | A | -0.7278 | |
| 228 | T | A | -1.3400 | |
| 229 | H | A | -1.4197 | |
| 230 | L | A | -0.4908 | |
| 231 | R | A | -1.0119 | |
| 232 | N | A | -0.0440 | |
| 233 | M | A | 1.5686 | |
| 234 | V | A | 2.5422 | |
| 235 | I | A | 2.6772 | |
| 236 | L | A | 1.6700 | |
| 237 | P | A | -0.7583 | |
| 238 | E | A | -2.7056 | |
| 239 | K | A | -3.8286 | |
| 240 | K | A | -3.9468 | |
| 241 | Q | A | -4.0931 | |
| 242 | K | A | -3.8428 | |
| 243 | P | A | -2.8406 | |
| 244 | E | A | -3.6736 | |
| 245 | E | A | -3.5783 | |
| 246 | P | A | -2.6658 | |
| 247 | K | A | -2.7584 | |
| 248 | K | A | -2.8856 | |
| 249 | S | A | -1.7879 | |
| 250 | E | A | -2.0410 | |
| 251 | P | A | -1.5136 | |
| 252 | A | A | -1.3318 | |
| 253 | S | A | -1.7509 | |
| 254 | N | A | -2.1091 | |
| 255 | N | A | -1.7862 | |
| 256 | P | A | -1.4029 | |
| 257 | K | A | -1.5103 | |
| 258 | K | A | -1.5667 | |
| 259 | A | A | -1.4991 | |
| 260 | G | A | -0.7507 | |
| 261 | V | A | 0.0000 | |
| 262 | Y | A | -0.3123 | |
| 263 | N | A | -0.3642 | |
| 264 | G | A | -0.8501 | |
| 265 | K | A | -1.3935 | |
| 266 | T | A | 0.0000 | |
| 267 | Y | A | 0.1283 | |
| 268 | V | A | 0.5760 | |
| 269 | T | A | 0.3930 | |
| 270 | V | A | 0.0000 | |
| 271 | E | A | -0.7920 | |
| 272 | I | A | 0.0000 | |
| 273 | K | A | -1.6293 | |
| 274 | G | A | 0.0000 | |
| 275 | P | A | -1.0122 | |
| 276 | G | A | -1.2058 | |
| 277 | P | A | -0.8741 | |
| 278 | G | A | -0.9146 | |
| 279 | K | A | -1.4044 | |
| 280 | A | A | -1.4138 | |
| 281 | Q | A | -1.7879 | |
| 282 | L | A | 0.0000 | |
| 283 | A | A | -1.8482 | |
| 284 | K | A | -2.6859 | |
| 285 | A | A | -1.6960 | |
| 286 | V | A | 0.0000 | |
| 287 | K | A | -2.6764 | |
| 288 | N | A | -2.3989 | |
| 289 | P | A | -1.7487 | |
| 290 | A | A | -1.1321 | |
| 291 | P | A | -0.6057 | |
| 292 | I | A | -0.7196 | |
| 293 | S | A | -0.6456 | |
| 294 | G | A | -0.9160 | |
| 295 | P | A | -1.2657 | |
| 296 | G | A | -1.3022 | |
| 297 | P | A | -1.0702 | |
| 298 | G | A | -1.1959 | |
| 299 | D | A | -1.7956 | |
| 300 | V | A | 0.1136 | |
| 301 | L | A | 1.2278 | |
| 302 | I | A | 0.8441 | |
| 303 | S | A | -0.2971 | |
| 304 | N | A | -1.6298 | |
| 305 | M | A | -0.9341 | |
| 306 | S | A | -1.2732 | |
| 307 | G | A | -1.9571 | |
| 308 | K | A | -2.6746 | |
| 309 | L | A | -1.7162 | |
| 310 | S | A | -1.4053 | |
| 311 | H | A | -2.1625 | |
| 312 | E | A | -2.2328 | |
| 313 | V | A | -0.1860 | |
| 314 | G | A | -0.6416 | |
| 315 | P | A | -0.7210 | |
| 316 | G | A | -0.5624 | |
| 317 | P | A | -1.1057 | |
| 318 | G | A | -0.4661 | |
| 319 | A | A | -0.2039 | |
| 320 | V | A | 0.2650 | |
| 321 | S | A | 0.0360 | |
| 322 | G | A | -0.2908 | |
| 323 | G | A | -0.4080 | |
| 324 | A | A | -0.6634 | |
| 325 | A | A | -0.0996 | |
| 326 | A | A | -0.1986 | |
| 327 | A | A | -0.4717 | |
| 328 | S | A | -0.8045 | |
| 329 | G | A | -1.0576 | |
| 330 | A | A | 0.0000 | |
| 331 | A | A | -0.8723 | |
| 332 | Q | A | -1.6891 | |
| 333 | D | A | -1.6002 | |
| 334 | S | A | -0.9339 | |
| 335 | A | A | -0.8533 | |
| 336 | A | A | -0.5913 | |
| 337 | Y | A | -0.0868 | |
| 338 | K | A | -0.9969 | |
| 339 | P | A | -0.1096 | |
| 340 | V | A | 0.5395 | |
| 341 | A | A | 0.2042 | |
| 342 | V | A | 0.0000 | |
| 343 | R | A | -0.3079 | |
| 344 | T | A | -0.3842 | |
| 345 | H | A | -0.3883 | |
| 346 | L | A | 0.0000 | |
| 347 | A | A | 0.0000 | |
| 348 | A | A | -0.3777 | |
| 349 | Y | A | 0.0739 | |
| 350 | T | A | 0.0000 | |
| 351 | A | A | 0.0000 | |
| 352 | A | A | -0.0856 | |
| 353 | F | A | -0.0650 | |
| 354 | I | A | 0.0000 | |
| 355 | A | A | -0.1949 | |
| 356 | K | A | -0.5240 | |
| 357 | L | A | 0.0073 | |
| 358 | R | A | -0.4009 | |
| 359 | A | A | 0.0000 | |
| 360 | A | A | 0.3588 | |
| 361 | Y | A | 1.1041 | |
| 362 | S | A | 0.3822 | |
| 363 | V | A | 0.8096 | |
| 364 | A | A | 0.3004 | |
| 365 | G | A | -0.2177 | |
| 366 | V | A | 0.0884 | |
| 367 | Y | A | 0.3517 | |
| 368 | N | A | -1.2985 | |
| 369 | G | A | -1.3950 | |
| 370 | K | A | -1.4084 | |
| 371 | A | A | -0.1271 | |
| 372 | A | A | 0.0405 | |
| 373 | Y | A | -0.0176 | |
| 374 | A | A | -0.9220 | |
| 375 | P | A | -1.1770 | |
| 376 | Q | A | -2.3902 | |
| 377 | D | A | -3.0339 | |
| 378 | K | A | -3.0047 | |
| 379 | P | A | -2.2771 | |
| 380 | A | A | -1.3053 | |
| 381 | E | A | -1.0743 | |
| 382 | A | A | -0.7169 | |
| 383 | A | A | -0.1329 | |
| 384 | A | A | -0.0900 | |
| 385 | Y | A | -0.0403 | |
| 386 | A | A | -0.3075 | |
| 387 | P | A | -0.4763 | |
| 388 | A | A | -0.6241 | |
| 389 | A | A | -0.6067 | |
| 390 | Q | A | -1.2959 | |
| 391 | A | A | -0.7773 | |
| 392 | P | A | -0.5914 | |
| 393 | P | A | -0.3210 | |
| 394 | A | A | -0.0670 | |
| 395 | A | A | -0.4620 | |
| 396 | A | A | 0.0000 | |
| 397 | Y | A | 0.0659 | |
| 398 | N | A | -0.9211 | |
| 399 | P | A | 0.0000 | |
| 400 | A | A | -0.4979 | |
| 401 | P | A | -0.6884 | |
| 402 | I | A | -0.4376 | |
| 403 | S | A | -0.8485 | |
| 404 | N | A | -1.5348 | |
| 405 | Q | A | -1.1407 | |
| 406 | A | A | -1.2142 | |
| 407 | A | A | -1.6479 | |
| 408 | A | A | -1.6777 | |
| 409 | Y | A | -1.7795 | |
| 410 | E | A | -2.9284 | |
| 411 | E | A | -2.8170 | |
| 412 | G | A | -1.9885 | |
| 413 | D | A | -1.5323 | |
| 414 | L | A | -0.6581 | |
| 415 | G | A | 0.0000 | |
| 416 | F | A | 0.0000 | |
| 417 | S | A | -0.1580 | |
| 418 | L | A | 0.0000 | |
| 419 | F | A | 0.0000 | |
| 420 | A | A | 0.0000 | |
| 421 | A | A | -0.5236 | |
| 422 | Y | A | 0.0000 | |
| 423 | A | A | 0.0000 | |
| 424 | A | A | -1.2870 | |
| 425 | Q | A | -1.8396 | |
| 426 | D | A | -2.0475 | |
| 427 | S | A | -1.5192 | |
| 428 | A | A | -0.9367 | |
| 429 | P | A | -0.8815 | |
| 430 | A | A | -0.5646 | |
| 431 | E | A | -1.0410 | |
| 432 | K | A | -1.4498 | |
| 433 | A | A | -0.3773 | |
| 434 | A | A | 0.0000 | |
| 435 | Y | A | 0.0000 | |
| 436 | A | A | 0.0849 | |
| 437 | V | A | 0.4933 | |
| 438 | S | A | 0.0000 | |
| 439 | G | A | 0.0000 | |
| 440 | G | A | -0.2422 | |
| 441 | A | A | -0.3353 | |
| 442 | A | A | -0.5195 | |
| 443 | A | A | -0.9870 | |
| 444 | A | A | -1.1303 | |
| 445 | H | A | -2.1021 | |
| 446 | H | A | -2.0666 | |
| 447 | H | A | -2.5942 | |
| 448 | H | A | -2.6525 | |
| 449 | H | A | -2.6262 | |
| 450 | H | A | -2.3665 |
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 | -0.9995 | 3.5912 | View | CSV | PDB |
| 4.5 | -1.0801 | 3.5592 | View | CSV | PDB |
| 5.0 | -1.1812 | 3.5091 | View | CSV | PDB |
| 5.5 | -1.2761 | 3.4486 | View | CSV | PDB |
| 6.0 | -1.3359 | 3.3874 | View | CSV | PDB |
| 6.5 | -1.3423 | 3.3353 | View | CSV | PDB |
| 7.0 | -1.297 | 3.3006 | View | CSV | PDB |
| 7.5 | -1.2175 | 3.2836 | View | CSV | PDB |
| 8.0 | -1.1208 | 3.2771 | View | CSV | PDB |
| 8.5 | -1.0153 | 3.2749 | View | CSV | PDB |
| 9.0 | -0.9038 | 3.2742 | 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