| Chain sequence(s) | MDTRKTSIRILMFPWLAHGHISPVLELAKRLANRNFFIYVCSSPINLDSIRTKLSEKESISIKLVELHIPASPELPPNYHTTNGLPHNLMPALKKALDTARPSFSNTLKTLKPDLVLYDYLHPWAPEEAMLQNIPAVLFFTTCAAACAYILHEVLKPGTEFPFPFPFYGDIEYKRHSGMYSNETNDSDRVMNCVQRSSDIILIKTFRELEGKYIDYCSVLSQKKFVPVGPLVQAPVSTGDDHSEIIEWLDGKTPNSTVFASFGSEYFLSEEDIEEIAYGLELSGVNFIWAVRFPIDKHIKIEEKLPKGFLDRVAERGIVVDWAPQARILAHSSVGGFMSHCGWSSVLESIHFGVPVVALPMHLDQPLNARLVAEMGLGEEVVRKQEENLEREEVVRVIRKVVVEKEGENLRRKAKELSEKMRGKGEEEIDGVVEEMVKLCNREEKLNLSPANSMKKLDLMMTNREDVMENAWKHEAK input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| 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 globular. Max 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 (00:10:07)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5c46ddc860096f/tmp/folded.pdb (00:10:07)
[INFO] Main: Simulation completed successfully. (00:14:36)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | -0.0761 | |
| 2 | D | A | -2.1031 | |
| 3 | T | A | -2.0662 | |
| 4 | R | A | -3.1374 | |
| 5 | K | A | -3.0191 | |
| 6 | T | A | -1.6063 | |
| 7 | S | A | -1.1749 | |
| 8 | I | A | -0.5505 | |
| 9 | R | A | -0.8143 | |
| 10 | I | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | H | A | -0.7608 | |
| 19 | G | A | -0.7940 | |
| 20 | H | A | -0.4277 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.6859 | |
| 23 | P | A | 0.0000 | |
| 24 | V | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | E | A | -0.7443 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.8022 | |
| 30 | R | A | -1.3991 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -1.2198 | |
| 33 | N | A | -1.9661 | |
| 34 | R | A | -1.8243 | |
| 35 | N | A | -1.9679 | |
| 36 | F | A | 0.0000 | |
| 37 | F | A | -0.0855 | |
| 38 | I | A | 0.0000 | |
| 39 | Y | A | -0.1896 | |
| 40 | V | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | P | A | -1.0857 | |
| 45 | I | A | -0.4244 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | D | A | -2.5833 | |
| 49 | S | A | -1.6026 | |
| 50 | I | A | 0.0000 | |
| 51 | R | A | -3.0837 | |
| 52 | T | A | -2.2766 | |
| 53 | K | A | -2.5347 | |
| 54 | L | A | -1.9723 | |
| 55 | S | A | -1.9903 | |
| 56 | E | A | -2.4978 | |
| 57 | K | A | -2.1240 | |
| 58 | E | A | -1.6185 | |
| 59 | S | A | -1.0658 | |
| 60 | I | A | 0.8252 | |
| 61 | S | A | -0.1920 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.6670 | |
| 64 | L | A | -0.9840 | |
| 65 | V | A | -0.8027 | |
| 66 | E | A | -2.0996 | |
| 67 | L | A | 0.0000 | |
| 68 | H | A | -1.6116 | |
| 69 | I | A | 0.0000 | |
| 70 | P | A | -0.4509 | |
| 71 | A | A | -0.6851 | |
| 72 | S | A | -0.8372 | |
| 73 | P | A | -1.1898 | |
| 74 | E | A | -1.8897 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -1.0054 | |
| 77 | P | A | -0.7890 | |
| 78 | N | A | -1.1498 | |
| 79 | Y | A | -0.5137 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.6354 | |
| 83 | N | A | -0.6282 | |
| 84 | G | A | -0.6737 | |
| 85 | L | A | -0.7731 | |
| 86 | P | A | -0.9062 | |
| 87 | H | A | -1.5491 | |
| 88 | N | A | -1.5989 | |
| 89 | L | A | -1.0245 | |
| 90 | M | A | -0.6028 | |
| 91 | P | A | -1.2816 | |
| 92 | A | A | -1.1837 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | 0.0000 | |
| 95 | K | A | -1.9839 | |
| 96 | A | A | -1.2016 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -1.1740 | |
| 99 | T | A | -0.9979 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -1.1055 | |
| 102 | P | A | -1.0290 | |
| 103 | S | A | -1.3605 | |
| 104 | F | A | 0.0000 | |
| 105 | S | A | -1.2480 | |
| 106 | N | A | -1.9882 | |
| 107 | T | A | -1.6177 | |
| 108 | L | A | 0.0000 | |
| 109 | K | A | -2.3112 | |
| 110 | T | A | -1.3670 | |
| 111 | L | A | -1.2123 | |
| 112 | K | A | -2.5159 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.3612 | |
| 115 | L | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | L | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | Y | A | 0.2113 | |
| 121 | L | A | -0.0345 | |
| 122 | H | A | 0.0000 | |
| 123 | P | A | -0.4136 | |
| 124 | W | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -0.2316 | |
| 128 | E | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | M | A | -0.2816 | |
| 131 | L | A | -0.0736 | |
| 132 | Q | A | -1.3904 | |
| 133 | N | A | -1.6604 | |
| 134 | I | A | -1.0474 | |
| 135 | P | A | 0.0000 | |
| 136 | A | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | L | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | T | A | 0.0000 | |
| 142 | T | A | -0.1712 | |
| 143 | C | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | A | A | 0.0000 | |
| 147 | C | A | 0.0000 | |
| 148 | A | A | 0.0000 | |
| 149 | Y | A | 0.0000 | |
| 150 | I | A | 0.3881 | |
| 151 | L | A | 0.0000 | |
| 152 | H | A | 0.0000 | |
| 153 | E | A | -0.7112 | |
| 154 | V | A | 0.2310 | |
| 155 | L | A | 0.4701 | |
| 156 | K | A | -1.2381 | |
| 157 | P | A | -1.2221 | |
| 158 | G | A | -1.2562 | |
| 159 | T | A | -1.5889 | |
| 160 | E | A | -2.1613 | |
| 161 | F | A | -1.0159 | |
| 162 | P | A | -0.4649 | |
| 163 | F | A | -0.2096 | |
| 164 | P | A | -0.3995 | |
| 165 | F | A | 0.0000 | |
| 166 | P | A | -0.3154 | |
| 167 | F | A | 0.0013 | |
| 168 | Y | A | -0.3723 | |
| 169 | G | A | -0.8890 | |
| 170 | D | A | -1.7217 | |
| 171 | I | A | -1.1698 | |
| 172 | E | A | -1.0420 | |
| 173 | Y | A | -0.9160 | |
| 174 | K | A | -2.1922 | |
| 175 | R | A | -1.6091 | |
| 176 | H | A | -0.8230 | |
| 177 | S | A | -0.8961 | |
| 178 | G | A | -1.2238 | |
| 179 | M | A | -0.1720 | |
| 180 | Y | A | -0.3447 | |
| 181 | S | A | -1.3572 | |
| 182 | N | A | -2.4556 | |
| 183 | E | A | -2.8329 | |
| 184 | T | A | 0.0000 | |
| 185 | N | A | -2.3998 | |
| 186 | D | A | 0.0000 | |
| 187 | S | A | -0.9983 | |
| 188 | D | A | -1.7580 | |
| 189 | R | A | -1.0771 | |
| 190 | V | A | 0.0000 | |
| 191 | M | A | -0.3722 | |
| 192 | N | A | -0.8471 | |
| 193 | C | A | 0.0000 | |
| 194 | V | A | 0.0000 | |
| 195 | Q | A | -1.1172 | |
| 196 | R | A | -0.5968 | |
| 197 | S | A | 0.0000 | |
| 198 | S | A | -1.0787 | |
| 199 | D | A | -2.2834 | |
| 200 | I | A | 0.0000 | |
| 201 | I | A | 0.0000 | |
| 202 | L | A | 0.0000 | |
| 203 | I | A | 0.0000 | |
| 204 | K | A | 0.0000 | |
| 205 | T | A | 0.0000 | |
| 206 | F | A | 0.0000 | |
| 207 | R | A | -2.3628 | |
| 208 | E | A | -2.5215 | |
| 209 | L | A | 0.0000 | |
| 210 | E | A | 0.0000 | |
| 211 | G | A | -1.8491 | |
| 212 | K | A | -1.8069 | |
| 213 | Y | A | 0.0000 | |
| 214 | I | A | 0.0000 | |
| 215 | D | A | -1.3552 | |
| 216 | Y | A | -0.1464 | |
| 217 | C | A | 0.0000 | |
| 218 | S | A | -0.4164 | |
| 219 | V | A | 0.9565 | |
| 220 | L | A | 0.5484 | |
| 221 | S | A | -0.4130 | |
| 222 | Q | A | -1.2746 | |
| 223 | K | A | -1.8210 | |
| 224 | K | A | -2.1247 | |
| 225 | F | A | 0.0000 | |
| 226 | V | A | 0.0000 | |
| 227 | P | A | -0.7403 | |
| 228 | V | A | 0.0000 | |
| 229 | G | A | 0.0000 | |
| 230 | P | A | -0.3373 | |
| 231 | L | A | 0.0000 | |
| 232 | V | A | 0.0000 | |
| 233 | Q | A | -0.7483 | |
| 234 | A | A | -0.1202 | |
| 235 | P | A | 0.0687 | |
| 236 | V | A | 1.0144 | |
| 237 | S | A | -0.1735 | |
| 238 | T | A | -0.6231 | |
| 239 | G | A | -1.7155 | |
| 240 | D | A | -3.2705 | |
| 241 | D | A | -3.2140 | |
| 242 | H | A | -2.5301 | |
| 243 | S | A | -2.5825 | |
| 244 | E | A | -3.1676 | |
| 245 | I | A | 0.0000 | |
| 246 | I | A | -1.9820 | |
| 247 | E | A | -3.1080 | |
| 248 | W | A | -1.9140 | |
| 249 | L | A | 0.0000 | |
| 250 | D | A | -2.9232 | |
| 251 | G | A | -1.8487 | |
| 252 | K | A | -1.5249 | |
| 253 | T | A | -0.9036 | |
| 254 | P | A | -0.9102 | |
| 255 | N | A | -0.4135 | |
| 256 | S | A | -0.1985 | |
| 257 | T | A | 0.0000 | |
| 258 | V | A | 0.0000 | |
| 259 | F | A | 0.0000 | |
| 260 | A | A | 0.0000 | |
| 261 | S | A | 0.0000 | |
| 262 | F | A | 0.0000 | |
| 263 | G | A | -0.3693 | |
| 264 | S | A | -0.7634 | |
| 265 | E | A | -0.8437 | |
| 266 | Y | A | 0.1679 | |
| 267 | F | A | 0.7367 | |
| 268 | L | A | 0.0000 | |
| 269 | S | A | -1.4763 | |
| 270 | E | A | -3.0783 | |
| 271 | E | A | -3.4769 | |
| 272 | D | A | 0.0000 | |
| 273 | I | A | 0.0000 | |
| 274 | E | A | -2.5117 | |
| 275 | E | A | -2.1740 | |
| 276 | I | A | 0.0000 | |
| 277 | A | A | 0.0000 | |
| 278 | Y | A | -0.2319 | |
| 279 | G | A | 0.0000 | |
| 280 | L | A | 0.0000 | |
| 281 | E | A | 0.1291 | |
| 282 | L | A | 0.5570 | |
| 283 | S | A | 0.0000 | |
| 284 | G | A | -0.1608 | |
| 285 | V | A | 0.0000 | |
| 286 | N | A | -0.7706 | |
| 287 | F | A | 0.0000 | |
| 288 | I | A | 0.0000 | |
| 289 | W | A | 0.0000 | |
| 290 | A | A | 0.0000 | |
| 291 | V | A | 0.0000 | |
| 292 | R | A | -0.2616 | |
| 293 | F | A | -0.5693 | |
| 294 | P | A | -0.2397 | |
| 295 | I | A | 0.2559 | |
| 296 | D | A | -1.9116 | |
| 297 | K | A | -2.4715 | |
| 298 | H | A | -1.9335 | |
| 299 | I | A | -2.1004 | |
| 300 | K | A | -3.3328 | |
| 301 | I | A | -2.4870 | |
| 302 | E | A | -3.4876 | |
| 303 | E | A | -3.7169 | |
| 304 | K | A | -3.4108 | |
| 305 | L | A | 0.0000 | |
| 306 | P | A | -2.0204 | |
| 307 | K | A | -2.7315 | |
| 308 | G | A | -1.9362 | |
| 309 | F | A | 0.0000 | |
| 310 | L | A | -1.4214 | |
| 311 | D | A | -2.5492 | |
| 312 | R | A | -2.3327 | |
| 313 | V | A | 0.0000 | |
| 314 | A | A | -1.5409 | |
| 315 | E | A | -2.2662 | |
| 316 | R | A | -1.3190 | |
| 317 | G | A | -0.7592 | |
| 318 | I | A | 0.2880 | |
| 319 | V | A | 0.2108 | |
| 320 | V | A | -0.1379 | |
| 321 | D | A | -1.4864 | |
| 322 | W | A | -0.0621 | |
| 323 | A | A | 0.0000 | |
| 324 | P | A | -0.3982 | |
| 325 | Q | A | -0.5238 | |
| 326 | A | A | 0.0000 | |
| 327 | R | A | -1.0720 | |
| 328 | I | A | 0.0000 | |
| 329 | L | A | 0.0000 | |
| 330 | A | A | -0.4624 | |
| 331 | H | A | -0.7741 | |
| 332 | S | A | -0.7264 | |
| 333 | S | A | 0.0000 | |
| 334 | V | A | 0.0000 | |
| 335 | G | A | 0.0000 | |
| 336 | G | A | 0.0000 | |
| 337 | F | A | 0.0000 | |
| 338 | M | A | 0.0000 | |
| 339 | S | A | 0.0000 | |
| 340 | H | A | -0.1619 | |
| 341 | C | A | 0.0000 | |
| 342 | G | A | -0.1626 | |
| 343 | W | A | 0.0000 | |
| 344 | S | A | -0.3048 | |
| 345 | S | A | 0.0000 | |
| 346 | V | A | 0.0000 | |
| 347 | L | A | 0.0000 | |
| 348 | E | A | 0.0000 | |
| 349 | S | A | 0.0000 | |
| 350 | I | A | 0.0000 | |
| 351 | H | A | -1.1085 | |
| 352 | F | A | -0.5963 | |
| 353 | G | A | 0.0000 | |
| 354 | V | A | 0.0000 | |
| 355 | P | A | 0.0000 | |
| 356 | V | A | 0.0000 | |
| 357 | V | A | 0.0000 | |
| 358 | A | A | 0.0000 | |
| 359 | L | A | 0.0000 | |
| 360 | P | A | 0.0449 | |
| 361 | M | A | 0.0000 | |
| 362 | H | A | 0.1110 | |
| 363 | L | A | 0.8122 | |
| 364 | D | A | 0.0804 | |
| 365 | Q | A | 0.0000 | |
| 366 | P | A | 0.0000 | |
| 367 | L | A | 0.0000 | |
| 368 | N | A | 0.0000 | |
| 369 | A | A | 0.0000 | |
| 370 | R | A | -0.6200 | |
| 371 | L | A | 0.0000 | |
| 372 | V | A | 0.0000 | |
| 373 | A | A | -0.7066 | |
| 374 | E | A | -1.0986 | |
| 375 | M | A | -0.5030 | |
| 376 | G | A | -0.9267 | |
| 377 | L | A | 0.0000 | |
| 378 | G | A | 0.0000 | |
| 379 | E | A | -0.3967 | |
| 380 | E | A | -0.1194 | |
| 381 | V | A | 0.0000 | |
| 382 | V | A | 0.6109 | |
| 383 | R | A | -1.5623 | |
| 384 | K | A | -2.6073 | |
| 385 | Q | A | -2.7221 | |
| 386 | E | A | -3.4232 | |
| 387 | E | A | -2.9996 | |
| 388 | N | A | -3.0519 | |
| 389 | L | A | 0.0000 | |
| 390 | E | A | -2.4561 | |
| 391 | R | A | -1.9836 | |
| 392 | E | A | -2.4343 | |
| 393 | E | A | -1.8425 | |
| 394 | V | A | 0.0000 | |
| 395 | V | A | -1.3762 | |
| 396 | R | A | -2.0544 | |
| 397 | V | A | 0.0000 | |
| 398 | I | A | 0.0000 | |
| 399 | R | A | -1.6853 | |
| 400 | K | A | -2.2696 | |
| 401 | V | A | 0.0000 | |
| 402 | V | A | 0.0000 | |
| 403 | V | A | -0.3827 | |
| 404 | E | A | -2.7913 | |
| 405 | K | A | -3.7631 | |
| 406 | E | A | -3.8040 | |
| 407 | G | A | 0.0000 | |
| 408 | E | A | -3.9675 | |
| 409 | N | A | -3.5258 | |
| 410 | L | A | -2.3732 | |
| 411 | R | A | 0.0000 | |
| 412 | R | A | -3.3968 | |
| 413 | K | A | -2.7877 | |
| 414 | A | A | 0.0000 | |
| 415 | K | A | -2.7733 | |
| 416 | E | A | -3.0575 | |
| 417 | L | A | 0.0000 | |
| 418 | S | A | 0.0000 | |
| 419 | E | A | -4.0247 | |
| 420 | K | A | -4.0252 | |
| 421 | M | A | 0.0000 | |
| 422 | R | A | -3.7402 | |
| 423 | G | A | -3.3291 | |
| 424 | K | A | -3.4223 | |
| 425 | G | A | -2.8521 | |
| 426 | E | A | -3.1194 | |
| 427 | E | A | -3.4736 | |
| 428 | E | A | -2.4089 | |
| 429 | I | A | 0.0000 | |
| 430 | D | A | -3.2615 | |
| 431 | G | A | -2.3182 | |
| 432 | V | A | 0.0000 | |
| 433 | V | A | -1.8076 | |
| 434 | E | A | -2.6785 | |
| 435 | E | A | -2.1774 | |
| 436 | M | A | 0.0000 | |
| 437 | V | A | -1.4276 | |
| 438 | K | A | -2.6005 | |
| 439 | L | A | 0.0000 | |
| 440 | C | A | 0.0000 | |
| 441 | N | A | -2.6454 | |
| 442 | R | A | -2.8955 | |
| 443 | E | A | -2.7172 | |
| 444 | E | A | -3.4527 | |
| 445 | K | A | -2.9591 | |
| 446 | L | A | -1.2955 | |
| 447 | N | A | -2.0501 | |
| 448 | L | A | -1.0922 | |
| 449 | S | A | -0.6482 | |
| 450 | P | A | -0.9974 | |
| 451 | A | A | -0.8034 | |
| 452 | N | A | -1.9414 | |
| 453 | S | A | 0.0000 | |
| 454 | M | A | -0.9929 | |
| 455 | K | A | -2.3683 | |
| 456 | K | A | -1.7459 | |
| 457 | L | A | -0.9839 | |
| 458 | D | A | -2.0223 | |
| 459 | L | A | -0.3787 | |
| 460 | M | A | -1.0001 | |
| 461 | M | A | -1.6464 | |
| 462 | T | A | -1.7735 | |
| 463 | N | A | -2.5259 | |
| 464 | R | A | -2.9706 | |
| 465 | E | A | -3.6563 | |
| 466 | D | A | -3.3199 | |
| 467 | V | A | -0.7581 | |
| 468 | M | A | -1.4736 | |
| 469 | E | A | -3.0948 | |
| 470 | N | A | -2.4292 | |
| 471 | A | A | -1.4066 | |
| 472 | W | A | -1.2017 | |
| 473 | K | A | -3.1427 | |
| 474 | H | A | -3.1967 | |
| 475 | E | A | -2.9779 | |
| 476 | A | A | -2.2052 | |
| 477 | K | A | -2.7082 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.7516 | 2.9785 | View | CSV | PDB |
| 4.5 | -0.8382 | 2.9237 | View | CSV | PDB |
| 5.0 | -0.9466 | 2.8533 | View | CSV | PDB |
| 5.5 | -1.0551 | 2.7792 | View | CSV | PDB |
| 6.0 | -1.1413 | 2.7126 | View | CSV | PDB |
| 6.5 | -1.1892 | 2.6648 | View | CSV | PDB |
| 7.0 | -1.1979 | 2.6394 | View | CSV | PDB |
| 7.5 | -1.1798 | 2.629 | View | CSV | PDB |
| 8.0 | -1.1475 | 2.6254 | View | CSV | PDB |
| 8.5 | -1.1062 | 2.6242 | View | CSV | PDB |
| 9.0 | -1.0555 | 2.6239 | 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