| Chain sequence(s) |
A: MSPILGYWKIKGLVNPTRLLLEYLEETYEEPLYERDVGDKWNMDFEVKLTDFLNEKPEFLKMKPIKGLQDGGVDIVMNSVQEIIMYLEYLEEKYKNHTHDFLGKMNLSERDRICIALDDRKWKDELGLEGIFPEKLIEKTYENGIADKLGIKKLFEASEAALNVVDNIVQLIKNKKMFGENDLTDKIVNLLNKELDLNPMNGSSHHHHHHSSGENLYFQGAMAVGFLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLNR
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 partially or entirely disordered. Average 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 (00:07:48)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b5152c60bd003e8/tmp/folded.pdb (00:07:48)
[INFO] Main: Simulation completed successfully. (00:09:42)
|
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 | 1.0164 | |
| 2 | S | A | 0.2492 | |
| 3 | P | A | 0.1277 | |
| 4 | I | A | 0.6043 | |
| 5 | L | A | 0.0000 | |
| 6 | G | A | -0.2777 | |
| 7 | Y | A | 0.1168 | |
| 8 | W | A | 0.3330 | |
| 9 | K | A | -0.9229 | |
| 10 | I | A | 0.0615 | |
| 11 | K | A | -0.4245 | |
| 12 | G | A | -0.0948 | |
| 13 | L | A | 0.8877 | |
| 14 | V | A | 0.0000 | |
| 15 | N | A | -0.4703 | |
| 16 | P | A | 0.1946 | |
| 17 | T | A | 0.5037 | |
| 18 | R | A | -0.0024 | |
| 19 | L | A | 1.2692 | |
| 20 | L | A | 1.1987 | |
| 21 | L | A | 0.0000 | |
| 22 | E | A | -0.9600 | |
| 23 | Y | A | 0.9974 | |
| 24 | L | A | 0.5021 | |
| 25 | E | A | -1.5880 | |
| 26 | E | A | -1.4933 | |
| 27 | T | A | -1.1887 | |
| 28 | Y | A | -1.1706 | |
| 29 | E | A | -1.3546 | |
| 30 | E | A | -0.9727 | |
| 31 | P | A | 0.1063 | |
| 32 | L | A | 0.9716 | |
| 33 | Y | A | -0.1207 | |
| 34 | E | A | -2.3585 | |
| 35 | R | A | -3.4118 | |
| 36 | D | A | -3.6251 | |
| 37 | V | A | -2.6393 | |
| 38 | G | A | -2.5491 | |
| 39 | D | A | -3.3473 | |
| 40 | K | A | -3.0726 | |
| 41 | W | A | -2.1213 | |
| 42 | N | A | -2.1059 | |
| 43 | M | A | -1.2644 | |
| 44 | D | A | -2.0391 | |
| 45 | F | A | -1.1122 | |
| 46 | E | A | -1.4491 | |
| 47 | V | A | -0.1503 | |
| 48 | K | A | -1.3966 | |
| 49 | L | A | -0.3469 | |
| 50 | T | A | -0.7640 | |
| 51 | D | A | -1.8629 | |
| 52 | F | A | -0.1115 | |
| 53 | L | A | -0.3049 | |
| 54 | N | A | -2.4847 | |
| 55 | E | A | -2.5404 | |
| 56 | K | A | -1.5920 | |
| 57 | P | A | -1.2445 | |
| 58 | E | A | -1.5626 | |
| 59 | F | A | 1.0264 | |
| 60 | L | A | 0.4243 | |
| 61 | K | A | -1.3575 | |
| 62 | M | A | -0.0120 | |
| 63 | K | A | -1.3497 | |
| 64 | P | A | -0.5616 | |
| 65 | I | A | 0.9406 | |
| 66 | K | A | -1.0231 | |
| 67 | G | A | -0.5612 | |
| 68 | L | A | 0.1430 | |
| 69 | Q | A | -1.8315 | |
| 70 | D | A | -2.3034 | |
| 71 | G | A | -1.3132 | |
| 72 | G | A | -0.2984 | |
| 73 | V | A | 1.4956 | |
| 74 | D | A | 0.2486 | |
| 75 | I | A | 2.3379 | |
| 76 | V | A | 2.6858 | |
| 77 | M | A | 1.3341 | |
| 78 | N | A | -0.2680 | |
| 79 | S | A | 0.1189 | |
| 80 | V | A | 1.1161 | |
| 81 | Q | A | -0.1694 | |
| 82 | E | A | -0.6408 | |
| 83 | I | A | 1.8686 | |
| 84 | I | A | 1.4041 | |
| 85 | M | A | 1.1704 | |
| 86 | Y | A | 1.7444 | |
| 87 | L | A | 1.1060 | |
| 88 | E | A | -1.1972 | |
| 89 | Y | A | -0.2742 | |
| 90 | L | A | -0.9717 | |
| 91 | E | A | -3.2293 | |
| 92 | E | A | -3.6959 | |
| 93 | K | A | -2.9869 | |
| 94 | Y | A | -2.4346 | |
| 95 | K | A | -3.7387 | |
| 96 | N | A | -3.4157 | |
| 97 | H | A | -1.8798 | |
| 98 | T | A | -1.1072 | |
| 99 | H | A | -1.6838 | |
| 100 | D | A | -1.7160 | |
| 101 | F | A | 0.7887 | |
| 102 | L | A | 1.1600 | |
| 103 | G | A | -0.4472 | |
| 104 | K | A | -0.8668 | |
| 105 | M | A | 0.0744 | |
| 106 | N | A | -1.1721 | |
| 107 | L | A | -0.5384 | |
| 108 | S | A | -1.5130 | |
| 109 | E | A | -2.4690 | |
| 110 | R | A | -2.3372 | |
| 111 | D | A | -2.6730 | |
| 112 | R | A | -1.7418 | |
| 113 | I | A | 0.0840 | |
| 114 | C | A | -0.0847 | |
| 115 | I | A | 0.9310 | |
| 116 | A | A | 0.7081 | |
| 117 | L | A | 0.4424 | |
| 118 | D | A | -1.6766 | |
| 119 | D | A | -3.0451 | |
| 120 | R | A | -4.4234 | |
| 121 | K | A | -3.8956 | |
| 122 | W | A | -2.5882 | |
| 123 | K | A | -3.5421 | |
| 124 | D | A | -4.1273 | |
| 125 | E | A | -3.1343 | |
| 126 | L | A | -1.5811 | |
| 127 | G | A | -1.8234 | |
| 128 | L | A | -1.3012 | |
| 129 | E | A | -2.3517 | |
| 130 | G | A | -0.7575 | |
| 131 | I | A | -0.2202 | |
| 132 | F | A | 0.7984 | |
| 133 | P | A | -0.6783 | |
| 134 | E | A | -2.7168 | |
| 135 | K | A | -2.5221 | |
| 136 | L | A | -1.0917 | |
| 137 | I | A | -1.4403 | |
| 138 | E | A | -3.1623 | |
| 139 | K | A | -2.5633 | |
| 140 | T | A | -1.5902 | |
| 141 | Y | A | -0.9604 | |
| 142 | E | A | -2.5138 | |
| 143 | N | A | -2.6473 | |
| 144 | G | A | -1.9105 | |
| 145 | I | A | -1.2885 | |
| 146 | A | A | 0.0000 | |
| 147 | D | A | -3.0970 | |
| 148 | K | A | -2.7642 | |
| 149 | L | A | -1.0764 | |
| 150 | G | A | -1.5347 | |
| 151 | I | A | -0.7661 | |
| 152 | K | A | -2.4121 | |
| 153 | K | A | -2.4266 | |
| 154 | L | A | 0.3177 | |
| 155 | F | A | -0.0254 | |
| 156 | E | A | -2.0815 | |
| 157 | A | A | -1.2802 | |
| 158 | S | A | -0.7597 | |
| 159 | E | A | -1.6708 | |
| 160 | A | A | -1.4104 | |
| 161 | A | A | -0.3134 | |
| 162 | L | A | 0.1830 | |
| 163 | N | A | -1.3448 | |
| 164 | V | A | 0.0000 | |
| 165 | V | A | 0.8471 | |
| 166 | D | A | -1.3214 | |
| 167 | N | A | -1.4637 | |
| 168 | I | A | -0.1829 | |
| 169 | V | A | -0.6567 | |
| 170 | Q | A | -2.0666 | |
| 171 | L | A | 0.0000 | |
| 172 | I | A | -1.2746 | |
| 173 | K | A | -2.5652 | |
| 174 | N | A | -1.9703 | |
| 175 | K | A | -2.0879 | |
| 176 | K | A | -1.7928 | |
| 177 | M | A | 0.0690 | |
| 178 | F | A | -0.5886 | |
| 179 | G | A | -1.7827 | |
| 180 | E | A | -3.1754 | |
| 181 | N | A | -3.4438 | |
| 182 | D | A | -3.2753 | |
| 183 | L | A | 0.0000 | |
| 184 | T | A | -2.4037 | |
| 185 | D | A | -3.2961 | |
| 186 | K | A | -2.4372 | |
| 187 | I | A | -0.8730 | |
| 188 | V | A | -0.9449 | |
| 189 | N | A | -2.3112 | |
| 190 | L | A | -1.6415 | |
| 191 | L | A | -0.9831 | |
| 192 | N | A | -2.3221 | |
| 193 | K | A | -3.1356 | |
| 194 | E | A | -2.9029 | |
| 195 | L | A | -1.5268 | |
| 196 | D | A | -2.4070 | |
| 197 | L | A | -0.4914 | |
| 198 | N | A | -1.4233 | |
| 199 | P | A | -0.5860 | |
| 200 | M | A | 0.0574 | |
| 201 | N | A | -1.3311 | |
| 202 | G | A | -1.0028 | |
| 203 | S | A | -1.0464 | |
| 204 | S | A | -1.3751 | |
| 205 | H | A | -1.8583 | |
| 206 | H | A | -2.3786 | |
| 207 | H | A | -2.5770 | |
| 208 | H | A | -2.4532 | |
| 209 | H | A | -2.4035 | |
| 210 | H | A | -2.0338 | |
| 211 | S | A | -1.5406 | |
| 212 | S | A | -1.5771 | |
| 213 | G | A | -2.2562 | |
| 214 | E | A | -2.7183 | |
| 215 | N | A | -2.0730 | |
| 216 | L | A | -0.4900 | |
| 217 | Y | A | 0.7020 | |
| 218 | F | A | 0.5610 | |
| 219 | Q | A | -0.5727 | |
| 220 | G | A | -0.5145 | |
| 221 | A | A | -0.1768 | |
| 222 | M | A | -0.1604 | |
| 223 | A | A | 0.0000 | |
| 224 | V | A | 0.0000 | |
| 225 | G | A | 0.0000 | |
| 226 | F | A | 0.0626 | |
| 227 | L | A | 0.0000 | |
| 228 | S | A | -1.1104 | |
| 229 | N | A | -2.1045 | |
| 230 | T | A | -1.0245 | |
| 231 | T | A | -1.0038 | |
| 232 | S | A | -0.7339 | |
| 233 | S | A | -0.9139 | |
| 234 | G | A | -1.5852 | |
| 235 | D | A | -2.0033 | |
| 236 | T | A | -1.0190 | |
| 237 | W | A | 0.0000 | |
| 238 | I | A | -0.7358 | |
| 239 | D | A | 0.0000 | |
| 240 | G | A | -0.8625 | |
| 241 | Y | A | -0.8818 | |
| 242 | R | A | -1.5685 | |
| 243 | S | A | -1.1510 | |
| 244 | M | A | -0.8784 | |
| 245 | N | A | -0.9363 | |
| 246 | A | A | 0.0000 | |
| 247 | T | A | -0.6620 | |
| 248 | V | A | 0.0000 | |
| 249 | T | A | -1.3020 | |
| 250 | K | A | -2.1792 | |
| 251 | A | A | -1.3842 | |
| 252 | A | A | -0.9423 | |
| 253 | K | A | -1.6878 | |
| 254 | V | A | -1.3009 | |
| 255 | E | A | -2.5007 | |
| 256 | N | A | -2.1461 | |
| 257 | G | A | 0.0000 | |
| 258 | F | A | 0.0000 | |
| 259 | K | A | -0.9781 | |
| 260 | F | A | 0.0000 | |
| 261 | T | A | -0.8495 | |
| 262 | G | A | -0.7413 | |
| 263 | P | A | -1.2940 | |
| 264 | G | A | -1.4678 | |
| 265 | S | A | 0.0000 | |
| 266 | R | A | 0.0000 | |
| 267 | A | A | 0.0000 | |
| 268 | T | A | -0.1629 | |
| 269 | W | A | 0.0000 | |
| 270 | P | A | -0.4500 | |
| 271 | V | A | 0.0000 | |
| 272 | N | A | 0.0000 | |
| 273 | S | A | -0.9737 | |
| 274 | R | A | -1.4288 | |
| 275 | W | A | 0.2656 | |
| 276 | D | A | -0.4321 | |
| 277 | I | A | 0.5035 | |
| 278 | K | A | -1.5620 | |
| 279 | Q | A | -1.5007 | |
| 280 | Y | A | 0.0000 | |
| 281 | G | A | -0.5585 | |
| 282 | F | A | -0.3412 | |
| 283 | V | A | 0.0000 | |
| 284 | D | A | 0.0000 | |
| 285 | Y | A | -0.0953 | |
| 286 | N | A | -1.0277 | |
| 287 | F | A | 0.0000 | |
| 288 | T | A | -0.3268 | |
| 289 | I | A | 0.0000 | |
| 290 | V | A | 0.0000 | |
| 291 | A | A | 0.0000 | |
| 292 | M | A | -0.5941 | |
| 293 | A | A | 0.0000 | |
| 294 | T | A | -1.8759 | |
| 295 | I | A | 0.0000 | |
| 296 | H | A | -1.7473 | |
| 297 | Q | A | -1.2722 | |
| 298 | V | A | -0.3234 | |
| 299 | P | A | -0.6871 | |
| 300 | S | A | -1.0873 | |
| 301 | E | A | -1.9673 | |
| 302 | S | A | -1.0889 | |
| 303 | T | A | 0.0000 | |
| 304 | P | A | 0.0000 | |
| 305 | L | A | 0.0000 | |
| 306 | L | A | 0.0000 | |
| 307 | G | A | 0.0000 | |
| 308 | A | A | 0.0000 | |
| 309 | S | A | 0.0000 | |
| 310 | L | A | 0.0000 | |
| 311 | R | A | -1.7252 | |
| 312 | G | A | -2.1022 | |
| 313 | N | A | -2.5742 | |
| 314 | K | A | -2.8739 | |
| 315 | R | A | -2.1346 | |
| 316 | T | A | -1.8286 | |
| 317 | K | A | -1.4180 | |
| 318 | L | A | 0.0000 | |
| 319 | I | A | 0.0000 | |
| 320 | G | A | 0.0000 | |
| 321 | L | A | 0.0000 | |
| 322 | S | A | 0.0000 | |
| 323 | Y | A | 0.0000 | |
| 324 | G | A | 0.0000 | |
| 325 | A | A | -0.9213 | |
| 326 | G | A | -0.7115 | |
| 327 | G | A | -1.1823 | |
| 328 | K | A | -1.0921 | |
| 329 | W | A | 0.0000 | |
| 330 | E | A | -0.1646 | |
| 331 | T | A | 0.0000 | |
| 332 | V | A | 0.0000 | |
| 333 | Y | A | -0.8657 | |
| 334 | D | A | -1.7837 | |
| 335 | G | A | -1.7377 | |
| 336 | T | A | -1.1805 | |
| 337 | K | A | -0.8377 | |
| 338 | T | A | 0.1147 | |
| 339 | V | A | 0.9369 | |
| 340 | Q | A | -0.2526 | |
| 341 | G | A | -0.6187 | |
| 342 | G | A | -1.2854 | |
| 343 | W | A | 0.0000 | |
| 344 | E | A | -2.8868 | |
| 345 | P | A | -2.1251 | |
| 346 | G | A | -2.3893 | |
| 347 | R | A | -3.0240 | |
| 348 | E | A | -2.9958 | |
| 349 | Y | A | 0.0000 | |
| 350 | Q | A | -1.2396 | |
| 351 | V | A | 0.0000 | |
| 352 | A | A | 0.0000 | |
| 353 | L | A | 0.0000 | |
| 354 | M | A | -0.2022 | |
| 355 | L | A | 0.0000 | |
| 356 | Q | A | -1.4494 | |
| 357 | D | A | -2.0368 | |
| 358 | G | A | 0.0000 | |
| 359 | N | A | -0.9698 | |
| 360 | K | A | -0.8548 | |
| 361 | G | A | 0.0000 | |
| 362 | F | A | 0.0417 | |
| 363 | V | A | 0.0000 | |
| 364 | Y | A | -0.4572 | |
| 365 | V | A | 0.0000 | |
| 366 | D | A | -1.6191 | |
| 367 | G | A | -1.8187 | |
| 368 | K | A | -2.3480 | |
| 369 | L | A | -1.0097 | |
| 370 | K | A | -0.8527 | |
| 371 | G | A | -0.9911 | |
| 372 | N | A | -1.2937 | |
| 373 | P | A | -0.4859 | |
| 374 | A | A | -0.1944 | |
| 375 | M | A | 0.4227 | |
| 376 | L | A | 0.0000 | |
| 377 | P | A | -1.0009 | |
| 378 | T | A | -1.2983 | |
| 379 | P | A | -1.3107 | |
| 380 | E | A | -2.4001 | |
| 381 | E | A | -2.4038 | |
| 382 | R | A | 0.0000 | |
| 383 | W | A | -0.0869 | |
| 384 | T | A | -0.4421 | |
| 385 | E | A | -0.4394 | |
| 386 | F | A | 0.0000 | |
| 387 | S | A | -0.7863 | |
| 388 | H | A | 0.0000 | |
| 389 | F | A | 0.0000 | |
| 390 | Y | A | 0.0000 | |
| 391 | F | A | 0.0000 | |
| 392 | G | A | 0.0000 | |
| 393 | G | A | 0.0000 | |
| 394 | D | A | 0.0000 | |
| 395 | E | A | -2.2991 | |
| 396 | G | A | -1.7176 | |
| 397 | D | A | -1.7481 | |
| 398 | S | A | -1.3590 | |
| 399 | G | A | -1.1419 | |
| 400 | S | A | 0.0000 | |
| 401 | D | A | -0.6922 | |
| 402 | A | A | 0.0000 | |
| 403 | T | A | -0.8215 | |
| 404 | L | A | 0.0000 | |
| 405 | T | A | -0.8441 | |
| 406 | D | A | -0.7727 | |
| 407 | V | A | 0.0000 | |
| 408 | F | A | 0.4657 | |
| 409 | L | A | 0.0000 | |
| 410 | N | A | -0.6066 | |
| 411 | R | A | -1.0993 |
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 | -0.4101 | 4.1369 | View | CSV | PDB |
| 4.5 | -0.5264 | 3.9553 | View | CSV | PDB |
| 5.0 | -0.6733 | 3.7559 | View | CSV | PDB |
| 5.5 | -0.8221 | 3.5502 | View | CSV | PDB |
| 6.0 | -0.943 | 3.3424 | View | CSV | PDB |
| 6.5 | -1.0165 | 3.1345 | View | CSV | PDB |
| 7.0 | -1.0411 | 3.1827 | View | CSV | PDB |
| 7.5 | -1.0308 | 3.3124 | View | CSV | PDB |
| 8.0 | -1.0006 | 3.4702 | View | CSV | PDB |
| 8.5 | -0.956 | 3.6442 | View | CSV | PDB |
| 9.0 | -0.8961 | 4.0034 | 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