| Chain sequence(s) | MTKMDIRGAVDAAVPTNIIAAKAAEVRANKVNWQSYLQGQMISAEDCEFIQRFEMKRCSEEKQEMLQTEGSQCAKTFINLMTHISKEQTVQYILTMVDDMLQENHQRVSIFFDYAKRSKSTAWPYFLPMLNRQDPFTVHMAARIIAKLAAWGKELMEGSDLNYYFNWIKTQLSSQKLRGSGVAVETGTISASDSSQYVQCVAGCLQLMLRVNEYRFAWVEADGVNCIMGVLSNKCGFQLQYQMIFSIWLLAFSPQMCEHLRRYNIIPVLSDILQESVKEKVTRIILAAFRNFLEKSTERETRQEYALAMIQCKVLKQLENLEQQKYDDEDISEDIKFLLEKLGESVQDLSSFDEYSSELKSGRLEWSPVHKSEKFWRENAVRLNEKNYELLKILTKLLEVSDDPQVLAVAAHDVGEYVRHYPRGKRVVLLISFES 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:23:58)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/96c197941e61aa/tmp/folded.pdb (00:23:58)
[INFO] Main: Simulation completed successfully. (00:27:48)
|
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 | 0.7360 | |
| 2 | T | A | -0.3191 | |
| 3 | K | A | -1.4375 | |
| 4 | M | A | -0.7195 | |
| 5 | D | A | -2.3567 | |
| 6 | I | A | -1.3376 | |
| 7 | R | A | -2.2898 | |
| 8 | G | A | -1.5354 | |
| 9 | A | A | -0.6882 | |
| 10 | V | A | -0.1221 | |
| 11 | D | A | -1.4933 | |
| 12 | A | A | -0.3151 | |
| 13 | A | A | -0.1236 | |
| 14 | V | A | 0.1383 | |
| 15 | P | A | -0.4060 | |
| 16 | T | A | 0.0000 | |
| 17 | N | A | -1.3357 | |
| 18 | I | A | -0.7382 | |
| 19 | I | A | 0.0000 | |
| 20 | A | A | -0.6861 | |
| 21 | A | A | -1.0782 | |
| 22 | K | A | -1.5490 | |
| 23 | A | A | 0.0000 | |
| 24 | A | A | -1.4976 | |
| 25 | E | A | -2.5961 | |
| 26 | V | A | 0.0000 | |
| 27 | R | A | -2.3903 | |
| 28 | A | A | -2.1239 | |
| 29 | N | A | -3.0306 | |
| 30 | K | A | -2.8756 | |
| 31 | V | A | 0.0000 | |
| 32 | N | A | -2.3105 | |
| 33 | W | A | 0.0000 | |
| 34 | Q | A | -2.4012 | |
| 35 | S | A | -1.7341 | |
| 36 | Y | A | 0.0000 | |
| 37 | L | A | -1.7995 | |
| 38 | Q | A | -1.9976 | |
| 39 | G | A | -1.6474 | |
| 40 | Q | A | -1.7996 | |
| 41 | M | A | -0.8733 | |
| 42 | I | A | 0.0000 | |
| 43 | S | A | -1.2456 | |
| 44 | A | A | -1.6873 | |
| 45 | E | A | -2.4261 | |
| 46 | D | A | 0.0000 | |
| 47 | C | A | 0.0000 | |
| 48 | E | A | -2.9086 | |
| 49 | F | A | 0.0000 | |
| 50 | I | A | 0.0000 | |
| 51 | Q | A | -1.7730 | |
| 52 | R | A | -1.2583 | |
| 53 | F | A | 0.0000 | |
| 54 | E | A | -0.8386 | |
| 55 | M | A | -0.4052 | |
| 56 | K | A | -1.9349 | |
| 57 | R | A | -2.2939 | |
| 58 | C | A | -1.6860 | |
| 59 | S | A | -2.4757 | |
| 60 | E | A | -3.3863 | |
| 61 | E | A | -3.4021 | |
| 62 | K | A | -2.9645 | |
| 63 | Q | A | -3.1743 | |
| 64 | E | A | -3.5213 | |
| 65 | M | A | 0.0000 | |
| 66 | L | A | 0.0000 | |
| 67 | Q | A | -2.2795 | |
| 68 | T | A | -1.4534 | |
| 69 | E | A | -1.2617 | |
| 70 | G | A | -1.2459 | |
| 71 | S | A | -1.1464 | |
| 72 | Q | A | -0.9354 | |
| 73 | C | A | 0.0000 | |
| 74 | A | A | 0.0000 | |
| 75 | K | A | -0.9692 | |
| 76 | T | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | I | A | 0.0000 | |
| 79 | N | A | -0.7657 | |
| 80 | L | A | 0.0000 | |
| 81 | M | A | 0.0000 | |
| 82 | T | A | -0.6394 | |
| 83 | H | A | -1.3917 | |
| 84 | I | A | 0.0000 | |
| 85 | S | A | -1.4745 | |
| 86 | K | A | -2.4204 | |
| 87 | E | A | -1.9855 | |
| 88 | Q | A | -2.2503 | |
| 89 | T | A | 0.0000 | |
| 90 | V | A | 0.0000 | |
| 91 | Q | A | -1.0287 | |
| 92 | Y | A | -1.1492 | |
| 93 | I | A | 0.0000 | |
| 94 | L | A | 0.0000 | |
| 95 | T | A | 0.0000 | |
| 96 | M | A | -0.3853 | |
| 97 | V | A | 0.0000 | |
| 98 | D | A | 0.0000 | |
| 99 | D | A | -1.3237 | |
| 100 | M | A | 0.0000 | |
| 101 | L | A | 0.0000 | |
| 102 | Q | A | -2.4254 | |
| 103 | E | A | -2.6419 | |
| 104 | N | A | -2.1101 | |
| 105 | H | A | -1.9001 | |
| 106 | Q | A | -2.0082 | |
| 107 | R | A | 0.0000 | |
| 108 | V | A | 0.0000 | |
| 109 | S | A | -1.1445 | |
| 110 | I | A | -0.8601 | |
| 111 | F | A | 0.0000 | |
| 112 | F | A | 0.0000 | |
| 113 | D | A | -2.2132 | |
| 114 | Y | A | -1.8979 | |
| 115 | A | A | 0.0000 | |
| 116 | K | A | -3.2428 | |
| 117 | R | A | -3.3717 | |
| 118 | S | A | -2.4700 | |
| 119 | K | A | -3.0130 | |
| 120 | S | A | -1.8251 | |
| 121 | T | A | -1.2168 | |
| 122 | A | A | 0.0000 | |
| 123 | W | A | 0.0000 | |
| 124 | P | A | -0.2240 | |
| 125 | Y | A | 0.0383 | |
| 126 | F | A | 0.0000 | |
| 127 | L | A | 0.0000 | |
| 128 | P | A | -0.6958 | |
| 129 | M | A | 0.0000 | |
| 130 | L | A | 0.0000 | |
| 131 | N | A | -1.8247 | |
| 132 | R | A | -1.6975 | |
| 133 | Q | A | -1.8441 | |
| 134 | D | A | -1.3461 | |
| 135 | P | A | -0.5288 | |
| 136 | F | A | 0.0000 | |
| 137 | T | A | 0.0000 | |
| 138 | V | A | 0.0000 | |
| 139 | H | A | 0.0000 | |
| 140 | M | A | 0.0000 | |
| 141 | A | A | 0.0000 | |
| 142 | A | A | 0.0000 | |
| 143 | R | A | -0.2248 | |
| 144 | I | A | 0.0000 | |
| 145 | I | A | 0.0000 | |
| 146 | A | A | 0.0000 | |
| 147 | K | A | 0.0000 | |
| 148 | L | A | 0.0000 | |
| 149 | A | A | 0.0000 | |
| 150 | A | A | 0.0000 | |
| 151 | W | A | -0.8045 | |
| 152 | G | A | -1.3528 | |
| 153 | K | A | -2.2515 | |
| 154 | E | A | -1.9154 | |
| 155 | L | A | -1.1271 | |
| 156 | M | A | 0.0000 | |
| 157 | E | A | -2.4851 | |
| 158 | G | A | -1.6344 | |
| 159 | S | A | -1.3299 | |
| 160 | D | A | -1.5125 | |
| 161 | L | A | 0.0000 | |
| 162 | N | A | -1.9285 | |
| 163 | Y | A | -0.9339 | |
| 164 | Y | A | 0.0000 | |
| 165 | F | A | 0.0000 | |
| 166 | N | A | -1.3437 | |
| 167 | W | A | -0.7464 | |
| 168 | I | A | 0.0000 | |
| 169 | K | A | -0.9966 | |
| 170 | T | A | -0.6342 | |
| 171 | Q | A | -0.5802 | |
| 172 | L | A | 0.0000 | |
| 173 | S | A | -0.8777 | |
| 174 | S | A | -0.8875 | |
| 175 | Q | A | -1.4509 | |
| 176 | K | A | -1.9899 | |
| 177 | L | A | -0.2518 | |
| 178 | R | A | -1.5091 | |
| 179 | G | A | -1.7106 | |
| 180 | S | A | -0.6887 | |
| 181 | G | A | 0.1407 | |
| 182 | V | A | 1.5435 | |
| 183 | A | A | 0.8428 | |
| 184 | V | A | 1.0849 | |
| 185 | E | A | -0.8958 | |
| 186 | T | A | -0.4306 | |
| 187 | G | A | -0.3500 | |
| 188 | T | A | 0.4006 | |
| 189 | I | A | 1.6342 | |
| 190 | S | A | 0.5273 | |
| 191 | A | A | -0.0316 | |
| 192 | S | A | -0.1869 | |
| 193 | D | A | -0.2575 | |
| 194 | S | A | -0.0218 | |
| 195 | S | A | -0.5609 | |
| 196 | Q | A | -0.8427 | |
| 197 | Y | A | 0.0000 | |
| 198 | V | A | 0.0000 | |
| 199 | Q | A | -0.4558 | |
| 200 | C | A | 0.0000 | |
| 201 | V | A | 0.0000 | |
| 202 | A | A | 0.0000 | |
| 203 | G | A | 0.0343 | |
| 204 | C | A | 0.0000 | |
| 205 | L | A | 0.0000 | |
| 206 | Q | A | -0.1767 | |
| 207 | L | A | -0.1374 | |
| 208 | M | A | 0.0000 | |
| 209 | L | A | 0.0000 | |
| 210 | R | A | -1.3544 | |
| 211 | V | A | -1.0143 | |
| 212 | N | A | -1.5687 | |
| 213 | E | A | -2.0123 | |
| 214 | Y | A | 0.0000 | |
| 215 | R | A | -1.0206 | |
| 216 | F | A | -0.6651 | |
| 217 | A | A | -1.4923 | |
| 218 | W | A | 0.0000 | |
| 219 | V | A | 0.0000 | |
| 220 | E | A | -2.1689 | |
| 221 | A | A | -2.0131 | |
| 222 | D | A | -2.4113 | |
| 223 | G | A | 0.0000 | |
| 224 | V | A | 0.0000 | |
| 225 | N | A | -1.9435 | |
| 226 | C | A | -0.9756 | |
| 227 | I | A | 0.0000 | |
| 228 | M | A | 0.0000 | |
| 229 | G | A | -1.0734 | |
| 230 | V | A | 0.0000 | |
| 231 | L | A | 0.0000 | |
| 232 | S | A | -1.2657 | |
| 233 | N | A | -1.9371 | |
| 234 | K | A | -1.9987 | |
| 235 | C | A | -1.0418 | |
| 236 | G | A | -0.5947 | |
| 237 | F | A | 0.1564 | |
| 238 | Q | A | -0.2024 | |
| 239 | L | A | 0.0000 | |
| 240 | Q | A | -0.2506 | |
| 241 | Y | A | -0.0165 | |
| 242 | Q | A | 0.0000 | |
| 243 | M | A | 0.0000 | |
| 244 | I | A | 0.0000 | |
| 245 | F | A | 0.1961 | |
| 246 | S | A | 0.0000 | |
| 247 | I | A | 0.0000 | |
| 248 | W | A | 0.0000 | |
| 249 | L | A | 0.0000 | |
| 250 | L | A | 0.0000 | |
| 251 | A | A | 0.0000 | |
| 252 | F | A | -0.1552 | |
| 253 | S | A | 0.0000 | |
| 254 | P | A | -1.4744 | |
| 255 | Q | A | -1.9239 | |
| 256 | M | A | 0.0000 | |
| 257 | C | A | 0.0000 | |
| 258 | E | A | -3.1456 | |
| 259 | H | A | -2.2654 | |
| 260 | L | A | 0.0000 | |
| 261 | R | A | -2.5724 | |
| 262 | R | A | -2.8360 | |
| 263 | Y | A | -1.7688 | |
| 264 | N | A | -1.8838 | |
| 265 | I | A | 0.0000 | |
| 266 | I | A | 0.0000 | |
| 267 | P | A | -1.0067 | |
| 268 | V | A | -0.6022 | |
| 269 | L | A | 0.0000 | |
| 270 | S | A | -1.7440 | |
| 271 | D | A | -2.7539 | |
| 272 | I | A | 0.0000 | |
| 273 | L | A | 0.0000 | |
| 274 | Q | A | -2.6501 | |
| 275 | E | A | -2.5689 | |
| 276 | S | A | -1.2429 | |
| 277 | V | A | 0.2295 | |
| 278 | K | A | -1.4247 | |
| 279 | E | A | -2.4288 | |
| 280 | K | A | -1.8506 | |
| 281 | V | A | 0.0000 | |
| 282 | T | A | 0.0000 | |
| 283 | R | A | -1.6936 | |
| 284 | I | A | 0.0000 | |
| 285 | I | A | 0.0000 | |
| 286 | L | A | 0.0000 | |
| 287 | A | A | -0.5703 | |
| 288 | A | A | 0.0000 | |
| 289 | F | A | 0.0000 | |
| 290 | R | A | -0.7589 | |
| 291 | N | A | 0.0000 | |
| 292 | F | A | 0.0000 | |
| 293 | L | A | 0.0000 | |
| 294 | E | A | -1.5694 | |
| 295 | K | A | -1.3630 | |
| 296 | S | A | 0.0000 | |
| 297 | T | A | -2.1742 | |
| 298 | E | A | -3.3656 | |
| 299 | R | A | -3.8837 | |
| 300 | E | A | -3.9172 | |
| 301 | T | A | 0.0000 | |
| 302 | R | A | -3.6143 | |
| 303 | Q | A | -3.0622 | |
| 304 | E | A | -2.5281 | |
| 305 | Y | A | 0.0000 | |
| 306 | A | A | 0.0000 | |
| 307 | L | A | -0.7185 | |
| 308 | A | A | -1.1034 | |
| 309 | M | A | 0.0000 | |
| 310 | I | A | -0.9002 | |
| 311 | Q | A | -1.2470 | |
| 312 | C | A | -1.4921 | |
| 313 | K | A | -2.6576 | |
| 314 | V | A | 0.0000 | |
| 315 | L | A | -1.9592 | |
| 316 | K | A | -3.1617 | |
| 317 | Q | A | -2.6820 | |
| 318 | L | A | 0.0000 | |
| 319 | E | A | -3.9525 | |
| 320 | N | A | -3.5786 | |
| 321 | L | A | 0.0000 | |
| 322 | E | A | -3.8504 | |
| 323 | Q | A | -3.5263 | |
| 324 | Q | A | -3.4536 | |
| 325 | K | A | -3.2350 | |
| 326 | Y | A | 0.0000 | |
| 327 | D | A | -2.9679 | |
| 328 | D | A | -3.2809 | |
| 329 | E | A | -3.4454 | |
| 330 | D | A | -3.1039 | |
| 331 | I | A | 0.0000 | |
| 332 | S | A | -3.2931 | |
| 333 | E | A | -3.1716 | |
| 334 | D | A | 0.0000 | |
| 335 | I | A | 0.0000 | |
| 336 | K | A | -3.1133 | |
| 337 | F | A | -2.0322 | |
| 338 | L | A | 0.0000 | |
| 339 | L | A | -2.5190 | |
| 340 | E | A | -3.0150 | |
| 341 | K | A | -2.8193 | |
| 342 | L | A | 0.0000 | |
| 343 | G | A | -2.2061 | |
| 344 | E | A | -3.4263 | |
| 345 | S | A | -2.4074 | |
| 346 | V | A | -1.5103 | |
| 347 | Q | A | -2.4847 | |
| 348 | D | A | -3.1340 | |
| 349 | L | A | 0.0000 | |
| 350 | S | A | -1.8304 | |
| 351 | S | A | -1.5904 | |
| 352 | F | A | -1.6097 | |
| 353 | D | A | -2.2880 | |
| 354 | E | A | -1.9670 | |
| 355 | Y | A | 0.0000 | |
| 356 | S | A | -1.4541 | |
| 357 | S | A | -1.7864 | |
| 358 | E | A | -1.9617 | |
| 359 | L | A | 0.0000 | |
| 360 | K | A | -2.3647 | |
| 361 | S | A | -1.8033 | |
| 362 | G | A | -1.9314 | |
| 363 | R | A | -2.7902 | |
| 364 | L | A | 0.0000 | |
| 365 | E | A | -1.2434 | |
| 366 | W | A | -0.5564 | |
| 367 | S | A | 0.0000 | |
| 368 | P | A | -1.3904 | |
| 369 | V | A | 0.0000 | |
| 370 | H | A | 0.0000 | |
| 371 | K | A | -2.2410 | |
| 372 | S | A | -2.5058 | |
| 373 | E | A | -3.8152 | |
| 374 | K | A | -3.9171 | |
| 375 | F | A | 0.0000 | |
| 376 | W | A | 0.0000 | |
| 377 | R | A | -3.8048 | |
| 378 | E | A | -3.2066 | |
| 379 | N | A | 0.0000 | |
| 380 | A | A | 0.0000 | |
| 381 | V | A | 0.1737 | |
| 382 | R | A | -1.0687 | |
| 383 | L | A | 0.0000 | |
| 384 | N | A | -1.6460 | |
| 385 | E | A | -3.1574 | |
| 386 | K | A | -3.4698 | |
| 387 | N | A | -2.8530 | |
| 388 | Y | A | -1.7872 | |
| 389 | E | A | -2.4493 | |
| 390 | L | A | -1.7136 | |
| 391 | L | A | 0.0000 | |
| 392 | K | A | -1.5514 | |
| 393 | I | A | -1.2188 | |
| 394 | L | A | 0.0000 | |
| 395 | T | A | 0.0000 | |
| 396 | K | A | -1.2784 | |
| 397 | L | A | 0.0000 | |
| 398 | L | A | -0.5113 | |
| 399 | E | A | -1.3039 | |
| 400 | V | A | 0.2095 | |
| 401 | S | A | -1.1950 | |
| 402 | D | A | -2.2460 | |
| 403 | D | A | -2.3179 | |
| 404 | P | A | -1.4678 | |
| 405 | Q | A | -1.7061 | |
| 406 | V | A | 0.0000 | |
| 407 | L | A | -0.5478 | |
| 408 | A | A | -0.3362 | |
| 409 | V | A | 0.0000 | |
| 410 | A | A | 0.0000 | |
| 411 | A | A | 0.0394 | |
| 412 | H | A | -0.4518 | |
| 413 | D | A | 0.0000 | |
| 414 | V | A | -0.2249 | |
| 415 | G | A | -0.7586 | |
| 416 | E | A | 0.0000 | |
| 417 | Y | A | 0.0000 | |
| 418 | V | A | -1.4480 | |
| 419 | R | A | -2.3520 | |
| 420 | H | A | -1.8492 | |
| 421 | Y | A | -1.1668 | |
| 422 | P | A | -1.6906 | |
| 423 | R | A | -2.8560 | |
| 424 | G | A | 0.0000 | |
| 425 | K | A | -2.8749 | |
| 426 | R | A | -2.6430 | |
| 427 | V | A | -1.0627 | |
| 428 | V | A | -0.2537 | |
| 429 | L | A | 0.1784 | |
| 430 | L | A | 0.4629 | |
| 431 | I | A | 0.0000 | |
| 432 | S | A | 0.1613 | |
| 433 | F | A | 1.3247 | |
| 434 | E | A | -0.9081 | |
| 435 | S | A | -1.0226 |
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 | -1.0431 | 3.6612 | View | CSV | PDB |
| 4.5 | -1.1264 | 3.5306 | View | CSV | PDB |
| 5.0 | -1.2301 | 3.343 | View | CSV | PDB |
| 5.5 | -1.3342 | 3.1299 | View | CSV | PDB |
| 6.0 | -1.4172 | 2.9242 | View | CSV | PDB |
| 6.5 | -1.4627 | 2.7597 | View | CSV | PDB |
| 7.0 | -1.4688 | 2.6599 | View | CSV | PDB |
| 7.5 | -1.4472 | 2.615 | View | CSV | PDB |
| 8.0 | -1.4104 | 2.5986 | View | CSV | PDB |
| 8.5 | -1.364 | 2.5931 | View | CSV | PDB |
| 9.0 | -1.309 | 2.5913 | 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