| Chain sequence(s) |
A: MIIFVRVGNRHMRKRRAVLVVAFQLVNRRLAITKFPTPRRNDASNKNHCGSCDSNCLNRLTISYHPLPANAASNGNSSITQSAAFSPRATTKISEDCRKAIINDLKLRGAIVGALVKAGLSAADAAALAPRIAAEMAAEGTLTINHHRLKVLVASQLGLVADAAVQHAAAAIDLSFKAILGASIIPNALGSAAFKNAVIANLVAAGIDKHLARATAVAIVATALNPALGPIAKFELIKAEIAAQAALLIRRGVHLQKAAIEHVIGRAFDAAVATAIISSPILSARIVTHLVRAGIDKSIAISLAPHIVKRLAKEPLLAFNTAKLVKDIARQIVDIRNTQEAIAVYKQLKAELPTLDGLVQKACTPEPTPTPTPTPTPTPTPAPTPTPAPTPTPAPTPAPTPTPAPTPTPTPTPTPTPTPTHGATTTTPISRTTDRHNLGSHHTRIAAPALIHAKALPATGTGA
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] (00:00:12)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:12)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:12)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:12)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:13)
[INFO] FoldX: Starting FoldX energy minimization (00:00:13)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:06:11)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/7f68a02c69511ce/tmp/folded.pdb (00:06:11)
[INFO] Main: Simulation completed successfully. (00:08:21)
|
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 | 2.5138 | |
| 2 | I | A | 3.9595 | |
| 3 | I | A | 4.4349 | |
| 4 | F | A | 3.8163 | |
| 5 | V | A | 2.7212 | |
| 6 | R | A | 0.4350 | |
| 7 | V | A | 0.8088 | |
| 8 | G | A | -1.0494 | |
| 9 | N | A | -2.2895 | |
| 10 | R | A | -2.8656 | |
| 11 | H | A | -1.9724 | |
| 12 | M | A | -1.0371 | |
| 13 | R | A | -2.7405 | |
| 14 | K | A | -3.7597 | |
| 15 | R | A | -3.9731 | |
| 16 | R | A | -2.5083 | |
| 17 | A | A | 0.1619 | |
| 18 | V | A | 2.7571 | |
| 19 | L | A | 3.5712 | |
| 20 | V | A | 4.0491 | |
| 21 | V | A | 3.6149 | |
| 22 | A | A | 2.1970 | |
| 23 | F | A | 2.3535 | |
| 24 | Q | A | 1.0485 | |
| 25 | L | A | 1.7559 | |
| 26 | V | A | 0.9760 | |
| 27 | N | A | -1.3455 | |
| 28 | R | A | -2.5157 | |
| 29 | R | A | -2.0315 | |
| 30 | L | A | 0.6510 | |
| 31 | A | A | 1.2963 | |
| 32 | I | A | 1.9628 | |
| 33 | T | A | 0.5134 | |
| 34 | K | A | -0.4410 | |
| 35 | F | A | 0.9084 | |
| 36 | P | A | 0.3139 | |
| 37 | T | A | -0.2681 | |
| 38 | P | A | -1.4219 | |
| 39 | R | A | -3.2390 | |
| 40 | R | A | -3.8933 | |
| 41 | N | A | -3.5591 | |
| 42 | D | A | -2.9706 | |
| 43 | A | A | -1.5290 | |
| 44 | S | A | -1.9146 | |
| 45 | N | A | -2.6511 | |
| 46 | K | A | -3.2365 | |
| 47 | N | A | -2.7182 | |
| 48 | H | A | -1.7666 | |
| 49 | C | A | -0.3175 | |
| 50 | G | A | -0.2555 | |
| 51 | S | A | -0.2956 | |
| 52 | C | A | -0.3909 | |
| 53 | D | A | -1.8706 | |
| 54 | S | A | -1.4210 | |
| 55 | N | A | -1.1651 | |
| 56 | C | A | 0.5457 | |
| 57 | L | A | 0.5935 | |
| 58 | N | A | -1.1098 | |
| 59 | R | A | -1.2250 | |
| 60 | L | A | 0.7967 | |
| 61 | T | A | 1.1303 | |
| 62 | I | A | 2.3652 | |
| 63 | S | A | 1.2867 | |
| 64 | Y | A | 1.1293 | |
| 65 | H | A | -0.1773 | |
| 66 | P | A | 0.2085 | |
| 67 | L | A | 0.9249 | |
| 68 | P | A | 0.1109 | |
| 69 | A | A | -0.3879 | |
| 70 | N | A | -1.1048 | |
| 71 | A | A | -0.5828 | |
| 72 | A | A | -0.5545 | |
| 73 | S | A | -0.8851 | |
| 74 | N | A | -1.8708 | |
| 75 | G | A | -1.7864 | |
| 76 | N | A | -1.9266 | |
| 77 | S | A | -0.6100 | |
| 78 | S | A | 0.3811 | |
| 79 | I | A | 1.5456 | |
| 80 | T | A | 0.2415 | |
| 81 | Q | A | -0.8760 | |
| 82 | S | A | -0.2961 | |
| 83 | A | A | 0.1624 | |
| 84 | A | A | 0.7414 | |
| 85 | F | A | 1.6025 | |
| 86 | S | A | 0.2655 | |
| 87 | P | A | -0.5677 | |
| 88 | R | A | -1.7338 | |
| 89 | A | A | -1.2153 | |
| 90 | T | A | -0.9425 | |
| 91 | T | A | -1.1104 | |
| 92 | K | A | -2.0537 | |
| 93 | I | A | 0.0000 | |
| 94 | S | A | -2.4250 | |
| 95 | E | A | -3.6249 | |
| 96 | D | A | -3.4311 | |
| 97 | C | A | -2.7490 | |
| 98 | R | A | -3.1471 | |
| 99 | K | A | -3.3447 | |
| 100 | A | A | -2.1470 | |
| 101 | I | A | 0.0000 | |
| 102 | I | A | -1.5629 | |
| 103 | N | A | -1.7423 | |
| 104 | D | A | -1.3746 | |
| 105 | L | A | -0.0760 | |
| 106 | K | A | -1.5058 | |
| 107 | L | A | 0.0000 | |
| 108 | R | A | -1.1665 | |
| 109 | G | A | -0.8507 | |
| 110 | A | A | -0.4808 | |
| 111 | I | A | 0.0000 | |
| 112 | V | A | -0.3014 | |
| 113 | G | A | -0.3320 | |
| 114 | A | A | 0.0000 | |
| 115 | L | A | 0.0000 | |
| 116 | V | A | -0.1706 | |
| 117 | K | A | -1.4633 | |
| 118 | A | A | -1.0886 | |
| 119 | G | A | -0.8723 | |
| 120 | L | A | 0.0000 | |
| 121 | S | A | -0.4040 | |
| 122 | A | A | -0.1696 | |
| 123 | A | A | -0.1940 | |
| 124 | D | A | -0.4532 | |
| 125 | A | A | 0.0000 | |
| 126 | A | A | -0.3549 | |
| 127 | A | A | -0.5423 | |
| 128 | L | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | P | A | -1.2214 | |
| 131 | R | A | -2.1764 | |
| 132 | I | A | 0.0000 | |
| 133 | A | A | 0.0000 | |
| 134 | A | A | -1.6453 | |
| 135 | E | A | -2.0343 | |
| 136 | M | A | 0.0000 | |
| 137 | A | A | 0.0000 | |
| 138 | A | A | -1.0944 | |
| 139 | E | A | -1.0557 | |
| 140 | G | A | 0.0000 | |
| 141 | T | A | -0.3752 | |
| 142 | L | A | 0.0611 | |
| 143 | T | A | 0.0060 | |
| 144 | I | A | -0.9261 | |
| 145 | N | A | -1.9236 | |
| 146 | H | A | -1.7081 | |
| 147 | H | A | -1.9634 | |
| 148 | R | A | -2.2943 | |
| 149 | L | A | 0.0000 | |
| 150 | K | A | -0.8831 | |
| 151 | V | A | 0.5337 | |
| 152 | L | A | -0.3455 | |
| 153 | V | A | 0.0000 | |
| 154 | A | A | -0.0943 | |
| 155 | S | A | 0.1751 | |
| 156 | Q | A | 0.2573 | |
| 157 | L | A | 0.2561 | |
| 158 | G | A | 0.3010 | |
| 159 | L | A | 2.0398 | |
| 160 | V | A | 1.9055 | |
| 161 | A | A | 0.3297 | |
| 162 | D | A | -0.8467 | |
| 163 | A | A | -0.9626 | |
| 164 | A | A | -1.3896 | |
| 165 | V | A | 0.0000 | |
| 166 | Q | A | -2.1346 | |
| 167 | H | A | -1.8944 | |
| 168 | A | A | 0.0000 | |
| 169 | A | A | 0.0000 | |
| 170 | A | A | -0.3232 | |
| 171 | A | A | -0.1433 | |
| 172 | I | A | 0.0000 | |
| 173 | D | A | 0.0000 | |
| 174 | L | A | 1.4597 | |
| 175 | S | A | 0.3599 | |
| 176 | F | A | 0.0000 | |
| 177 | K | A | 0.6612 | |
| 178 | A | A | 0.5624 | |
| 179 | I | A | 0.0000 | |
| 180 | L | A | 0.0000 | |
| 181 | G | A | 0.0000 | |
| 182 | A | A | -0.0148 | |
| 183 | S | A | -0.2037 | |
| 184 | I | A | 0.0000 | |
| 185 | I | A | 0.0000 | |
| 186 | P | A | -0.5968 | |
| 187 | N | A | -1.2617 | |
| 188 | A | A | 0.0000 | |
| 189 | L | A | 0.0000 | |
| 190 | G | A | -0.3366 | |
| 191 | S | A | -0.7155 | |
| 192 | A | A | -0.5976 | |
| 193 | A | A | -0.4886 | |
| 194 | F | A | 0.0000 | |
| 195 | K | A | -0.8848 | |
| 196 | N | A | -1.6474 | |
| 197 | A | A | -0.8321 | |
| 198 | V | A | 0.0000 | |
| 199 | I | A | -1.1386 | |
| 200 | A | A | -0.5898 | |
| 201 | N | A | -0.5138 | |
| 202 | L | A | 0.0000 | |
| 203 | V | A | -0.5572 | |
| 204 | A | A | -0.1312 | |
| 205 | A | A | -0.0291 | |
| 206 | G | A | -0.8436 | |
| 207 | I | A | 0.0000 | |
| 208 | D | A | -2.6281 | |
| 209 | K | A | -3.0575 | |
| 210 | H | A | -2.6029 | |
| 211 | L | A | -1.6807 | |
| 212 | A | A | 0.0000 | |
| 213 | R | A | -2.2400 | |
| 214 | A | A | -0.5399 | |
| 215 | T | A | 0.0000 | |
| 216 | A | A | 0.0000 | |
| 217 | V | A | 1.3225 | |
| 218 | A | A | 0.6918 | |
| 219 | I | A | 0.0000 | |
| 220 | V | A | 0.0000 | |
| 221 | A | A | 0.6391 | |
| 222 | T | A | 0.4052 | |
| 223 | A | A | 0.0000 | |
| 224 | L | A | 0.3593 | |
| 225 | N | A | -0.1993 | |
| 226 | P | A | -0.2306 | |
| 227 | A | A | -0.0630 | |
| 228 | L | A | 0.4839 | |
| 229 | G | A | 0.3847 | |
| 230 | P | A | 0.5996 | |
| 231 | I | A | 1.6857 | |
| 232 | A | A | 0.6323 | |
| 233 | K | A | 0.0000 | |
| 234 | F | A | 0.0877 | |
| 235 | E | A | -1.1722 | |
| 236 | L | A | -0.2322 | |
| 237 | I | A | 0.0000 | |
| 238 | K | A | -1.0108 | |
| 239 | A | A | -0.6442 | |
| 240 | E | A | -0.5918 | |
| 241 | I | A | 0.0000 | |
| 242 | A | A | -0.4899 | |
| 243 | A | A | -0.1931 | |
| 244 | Q | A | -0.2786 | |
| 245 | A | A | 0.0000 | |
| 246 | A | A | -0.6277 | |
| 247 | L | A | -0.4655 | |
| 248 | L | A | 0.0000 | |
| 249 | I | A | -1.1864 | |
| 250 | R | A | -2.3917 | |
| 251 | R | A | -2.5804 | |
| 252 | G | A | -1.7181 | |
| 253 | V | A | -1.4154 | |
| 254 | H | A | -1.4934 | |
| 255 | L | A | -0.7270 | |
| 256 | Q | A | -1.5308 | |
| 257 | K | A | -1.5221 | |
| 258 | A | A | -1.1045 | |
| 259 | A | A | -0.9366 | |
| 260 | I | A | 0.0000 | |
| 261 | E | A | -1.6199 | |
| 262 | H | A | -1.6599 | |
| 263 | V | A | -0.9269 | |
| 264 | I | A | 0.0000 | |
| 265 | G | A | 0.0000 | |
| 266 | R | A | -2.0559 | |
| 267 | A | A | 0.0000 | |
| 268 | F | A | 0.0000 | |
| 269 | D | A | 0.0000 | |
| 270 | A | A | -0.6744 | |
| 271 | A | A | -0.4313 | |
| 272 | V | A | 0.0000 | |
| 273 | A | A | -0.6623 | |
| 274 | T | A | 0.1259 | |
| 275 | A | A | -0.0359 | |
| 276 | I | A | 0.0000 | |
| 277 | I | A | 0.2605 | |
| 278 | S | A | 0.4229 | |
| 279 | S | A | 0.6881 | |
| 280 | P | A | 0.5931 | |
| 281 | I | A | 1.4578 | |
| 282 | L | A | 0.0000 | |
| 283 | S | A | 0.2799 | |
| 284 | A | A | 0.1408 | |
| 285 | R | A | -0.9673 | |
| 286 | I | A | 0.0000 | |
| 287 | V | A | 0.0000 | |
| 288 | T | A | -0.9261 | |
| 289 | H | A | -1.1951 | |
| 290 | L | A | 0.0000 | |
| 291 | V | A | -1.2624 | |
| 292 | R | A | -2.1904 | |
| 293 | A | A | -1.4881 | |
| 294 | G | A | -1.5866 | |
| 295 | I | A | 0.0000 | |
| 296 | D | A | -2.5514 | |
| 297 | K | A | -2.1679 | |
| 298 | S | A | -0.8693 | |
| 299 | I | A | 0.0000 | |
| 300 | A | A | 0.0000 | |
| 301 | I | A | 0.9819 | |
| 302 | S | A | 0.2167 | |
| 303 | L | A | 0.0000 | |
| 304 | A | A | 0.0000 | |
| 305 | P | A | -0.5625 | |
| 306 | H | A | -1.3756 | |
| 307 | I | A | 0.0000 | |
| 308 | V | A | 0.0000 | |
| 309 | K | A | -2.2474 | |
| 310 | R | A | -2.7265 | |
| 311 | L | A | 0.0000 | |
| 312 | A | A | -1.8721 | |
| 313 | K | A | -3.0691 | |
| 314 | E | A | -2.9724 | |
| 315 | P | A | -1.4680 | |
| 316 | L | A | 0.0000 | |
| 317 | L | A | -0.2078 | |
| 318 | A | A | -0.2025 | |
| 319 | F | A | -0.7644 | |
| 320 | N | A | -1.7062 | |
| 321 | T | A | -1.0787 | |
| 322 | A | A | -1.4889 | |
| 323 | K | A | -2.6153 | |
| 324 | L | A | 0.0000 | |
| 325 | V | A | -1.9053 | |
| 326 | K | A | -2.7396 | |
| 327 | D | A | -2.6269 | |
| 328 | I | A | 0.0000 | |
| 329 | A | A | -2.4594 | |
| 330 | R | A | -3.0268 | |
| 331 | Q | A | -2.1662 | |
| 332 | I | A | 0.0000 | |
| 333 | V | A | -1.2626 | |
| 334 | D | A | -2.3561 | |
| 335 | I | A | -1.3671 | |
| 336 | R | A | -1.5728 | |
| 337 | N | A | -0.8320 | |
| 338 | T | A | -0.8411 | |
| 339 | Q | A | -1.1500 | |
| 340 | E | A | -1.1258 | |
| 341 | A | A | 0.0000 | |
| 342 | I | A | -0.4164 | |
| 343 | A | A | -1.0697 | |
| 344 | V | A | 0.0000 | |
| 345 | Y | A | -1.2813 | |
| 346 | K | A | -2.0465 | |
| 347 | Q | A | -1.5744 | |
| 348 | L | A | 0.0000 | |
| 349 | K | A | -1.6795 | |
| 350 | A | A | -1.0344 | |
| 351 | E | A | -0.8857 | |
| 352 | L | A | -0.6880 | |
| 353 | P | A | -0.5933 | |
| 354 | T | A | -0.3527 | |
| 355 | L | A | 0.0000 | |
| 356 | D | A | -0.9676 | |
| 357 | G | A | -1.0110 | |
| 358 | L | A | -1.3582 | |
| 359 | V | A | 0.0000 | |
| 360 | Q | A | -1.6231 | |
| 361 | K | A | -2.4106 | |
| 362 | A | A | -1.9849 | |
| 363 | C | A | -1.5237 | |
| 364 | T | A | -1.3665 | |
| 365 | P | A | -1.6297 | |
| 366 | E | A | -2.3225 | |
| 367 | P | A | -1.3221 | |
| 368 | T | A | -0.8967 | |
| 369 | P | A | -0.7171 | |
| 370 | T | A | -0.4237 | |
| 371 | P | A | -0.4779 | |
| 372 | T | A | -0.4231 | |
| 373 | P | A | -0.4700 | |
| 374 | T | A | -0.4245 | |
| 375 | P | A | -0.4664 | |
| 376 | T | A | -0.4092 | |
| 377 | P | A | -0.4672 | |
| 378 | T | A | -0.4078 | |
| 379 | P | A | -0.4460 | |
| 380 | T | A | -0.3866 | |
| 381 | P | A | -0.3929 | |
| 382 | A | A | -0.2745 | |
| 383 | P | A | -0.3991 | |
| 384 | T | A | -0.3766 | |
| 385 | P | A | -0.4326 | |
| 386 | T | A | -0.3852 | |
| 387 | P | A | -0.3935 | |
| 388 | A | A | -0.2740 | |
| 389 | P | A | -0.3977 | |
| 390 | T | A | -0.3787 | |
| 391 | P | A | -0.4328 | |
| 392 | T | A | -0.3827 | |
| 393 | P | A | -0.3947 | |
| 394 | A | A | -0.2757 | |
| 395 | P | A | -0.3816 | |
| 396 | T | A | -0.3500 | |
| 397 | P | A | -0.3833 | |
| 398 | A | A | -0.2852 | |
| 399 | P | A | -0.3976 | |
| 400 | T | A | -0.3782 | |
| 401 | P | A | -0.4327 | |
| 402 | T | A | -0.3806 | |
| 403 | P | A | -0.3996 | |
| 404 | A | A | -0.2851 | |
| 405 | P | A | -0.3983 | |
| 406 | T | A | -0.3807 | |
| 407 | P | A | -0.4496 | |
| 408 | T | A | -0.4109 | |
| 409 | P | A | -0.4645 | |
| 410 | T | A | -0.4148 | |
| 411 | P | A | -0.4623 | |
| 412 | T | A | -0.4131 | |
| 413 | P | A | -0.4648 | |
| 414 | T | A | -0.4098 | |
| 415 | P | A | -0.4650 | |
| 416 | T | A | -0.4113 | |
| 417 | P | A | -0.4603 | |
| 418 | T | A | -0.4991 | |
| 419 | P | A | -0.6921 | |
| 420 | T | A | -0.8447 | |
| 421 | H | A | -1.3086 | |
| 422 | G | A | -0.9768 | |
| 423 | A | A | -0.4671 | |
| 424 | T | A | -0.1905 | |
| 425 | T | A | -0.1430 | |
| 426 | T | A | -0.2123 | |
| 427 | T | A | 0.1989 | |
| 428 | P | A | 0.6287 | |
| 429 | I | A | 1.3384 | |
| 430 | S | A | -0.1605 | |
| 431 | R | A | -1.5469 | |
| 432 | T | A | -1.3290 | |
| 433 | T | A | -1.9005 | |
| 434 | D | A | -3.0295 | |
| 435 | R | A | -3.5633 | |
| 436 | H | A | -2.6495 | |
| 437 | N | A | -1.5756 | |
| 438 | L | A | 0.4492 | |
| 439 | G | A | -0.2788 | |
| 440 | S | A | -0.8849 | |
| 441 | H | A | -1.7231 | |
| 442 | H | A | -1.7495 | |
| 443 | T | A | -1.2140 | |
| 444 | R | A | -1.0763 | |
| 445 | I | A | 1.0334 | |
| 446 | A | A | 0.4892 | |
| 447 | A | A | 0.3673 | |
| 448 | P | A | 0.3726 | |
| 449 | A | A | 1.1969 | |
| 450 | L | A | 2.2900 | |
| 451 | I | A | 2.2802 | |
| 452 | H | A | -0.0444 | |
| 453 | A | A | -0.6758 | |
| 454 | K | A | -1.5846 | |
| 455 | A | A | -0.1652 | |
| 456 | L | A | 1.1074 | |
| 457 | P | A | 0.2755 | |
| 458 | A | A | 0.1444 | |
| 459 | T | A | -0.1901 | |
| 460 | G | A | -0.6460 | |
| 461 | T | A | -0.5247 | |
| 462 | G | A | -0.5752 | |
| 463 | A | A | -0.2386 |
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 | -0.2183 | 6.6307 | View | CSV | PDB |
| 4.5 | -0.2499 | 6.6307 | View | CSV | PDB |
| 5.0 | -0.282 | 6.6307 | View | CSV | PDB |
| 5.5 | -0.3038 | 6.6307 | View | CSV | PDB |
| 6.0 | -0.3062 | 6.6307 | View | CSV | PDB |
| 6.5 | -0.2879 | 6.6307 | View | CSV | PDB |
| 7.0 | -0.2566 | 6.6307 | View | CSV | PDB |
| 7.5 | -0.2206 | 6.6307 | View | CSV | PDB |
| 8.0 | -0.1824 | 6.6307 | View | CSV | PDB |
| 8.5 | -0.1406 | 6.6307 | View | CSV | PDB |
| 9.0 | -0.0936 | 6.6307 | 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