| Chain sequence(s) | MDTRKRSIRILMFPWLAYGHISPFLQLAKSLTNRNFIVYMASSQINLASIRGKLSEKDSVSIKLVDLHIPTSPDLPSHYHTTNGLPPHLMPALKKAMDLSRPRISTLLRTLKPDLVIYDFLHPSVPEEAAAHNIPAVLFLSPGAASSSYFVHHCFEKPASDYPFPGIYFRESECGRYSFVPKSTGIEASDFERLRECVNRSCQIVLIKSFREIEGKYIDYLSFITGKKFVPVGTLFQCPETSENHEHDKFIKWLDGKSEGSTVFASFGSEYFLKESEVKEIALGLEKSGANFILVLRSPQGQGTEIQEILPKGFADRVGERGMVVEGWAPQARILSHPSVGGFLSHCGWSSVMEGIHCSVPIIAVPMHLDQPLNARLVEEVGIGEEVVRNRSQGNLDRGEIARVIGKVVVEESGQSLKLKVRELSEKMREKGEEEVDVVAEELVRLCGLQLLPSNSMEGHEFFIYGHEFAVK 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] (00:00:01)
[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 (00:08:57)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/ee5242d720c0c9/tmp/folded.pdb (00:08:57)
[INFO] Main: Simulation completed successfully. (00:13:02)
|
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 | 0.2557 | |
| 2 | D | A | -1.4060 | |
| 3 | T | A | -1.8801 | |
| 4 | R | A | -3.4052 | |
| 5 | K | A | -3.5065 | |
| 6 | R | A | -3.2408 | |
| 7 | S | A | -1.7127 | |
| 8 | I | A | 0.0000 | |
| 9 | R | A | -1.2366 | |
| 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 | Y | A | -0.2468 | |
| 19 | G | A | -0.5776 | |
| 20 | H | A | -0.3214 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.5014 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | Q | A | -0.3282 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.8946 | |
| 30 | S | A | 0.0000 | |
| 31 | L | A | 0.0000 | |
| 32 | T | A | -0.8046 | |
| 33 | N | A | -1.9422 | |
| 34 | R | A | 0.0000 | |
| 35 | N | A | -1.5244 | |
| 36 | F | A | 0.0000 | |
| 37 | I | A | -0.1396 | |
| 38 | V | A | 0.0000 | |
| 39 | Y | A | -0.0444 | |
| 40 | M | A | 0.0000 | |
| 41 | A | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | Q | A | -1.2465 | |
| 45 | I | A | -0.1725 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | A | A | -0.8702 | |
| 49 | S | A | -0.8314 | |
| 50 | I | A | 0.0000 | |
| 51 | R | A | -2.4850 | |
| 52 | G | A | -2.1056 | |
| 53 | K | A | -2.7218 | |
| 54 | L | A | 0.0000 | |
| 55 | S | A | -2.1704 | |
| 56 | E | A | -2.5498 | |
| 57 | K | A | -2.2228 | |
| 58 | D | A | -1.6254 | |
| 59 | S | A | -1.1108 | |
| 60 | V | A | 0.6296 | |
| 61 | S | A | -0.1273 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.4798 | |
| 64 | L | A | -0.4496 | |
| 65 | V | A | -0.2556 | |
| 66 | D | A | -1.0074 | |
| 67 | L | A | 0.0000 | |
| 68 | H | A | -1.6940 | |
| 69 | I | A | 0.0000 | |
| 70 | P | A | -0.5805 | |
| 71 | T | A | -0.8093 | |
| 72 | S | A | -0.9419 | |
| 73 | P | A | -1.2362 | |
| 74 | D | A | -1.9330 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.9828 | |
| 77 | S | A | -1.0741 | |
| 78 | H | A | -1.0382 | |
| 79 | Y | A | -0.4112 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.3526 | |
| 83 | N | A | -0.7718 | |
| 84 | G | A | -0.9215 | |
| 85 | L | A | -0.3908 | |
| 86 | P | A | -0.3884 | |
| 87 | P | A | -0.6579 | |
| 88 | H | A | -0.9891 | |
| 89 | L | A | -0.7289 | |
| 90 | M | A | -0.3728 | |
| 91 | P | A | -0.9229 | |
| 92 | A | A | -1.0784 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | -0.9789 | |
| 95 | K | A | -1.5908 | |
| 96 | A | A | 0.0000 | |
| 97 | M | A | 0.0000 | |
| 98 | D | A | -1.0866 | |
| 99 | L | A | -0.2972 | |
| 100 | S | A | 0.0000 | |
| 101 | R | A | -2.4386 | |
| 102 | P | A | -1.7518 | |
| 103 | R | A | -2.6044 | |
| 104 | I | A | 0.0000 | |
| 105 | S | A | -1.8296 | |
| 106 | T | A | -1.7014 | |
| 107 | L | A | -1.3056 | |
| 108 | L | A | 0.0000 | |
| 109 | R | A | -2.5205 | |
| 110 | T | A | -1.2505 | |
| 111 | L | A | -1.0867 | |
| 112 | K | A | -2.3669 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.1646 | |
| 115 | L | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | F | A | -0.1225 | |
| 121 | L | A | 0.0000 | |
| 122 | H | A | 0.0000 | |
| 123 | P | A | -1.3620 | |
| 124 | S | A | -1.2625 | |
| 125 | V | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -2.2438 | |
| 128 | E | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -1.0517 | |
| 131 | A | A | -0.8261 | |
| 132 | H | A | -1.6027 | |
| 133 | N | A | -1.5100 | |
| 134 | I | A | -0.9719 | |
| 135 | P | A | -0.4005 | |
| 136 | A | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | L | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | L | A | 0.0000 | |
| 141 | S | A | 0.0000 | |
| 142 | P | A | -0.1919 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | S | A | 0.0000 | |
| 147 | S | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | Y | A | 0.3053 | |
| 150 | F | A | 0.1864 | |
| 151 | V | A | 0.0000 | |
| 152 | H | A | 0.0000 | |
| 153 | H | A | -1.1640 | |
| 154 | C | A | 0.0000 | |
| 155 | F | A | -0.5641 | |
| 156 | E | A | -1.7790 | |
| 157 | K | A | -2.4240 | |
| 158 | P | A | -1.5960 | |
| 159 | A | A | -1.2847 | |
| 160 | S | A | -1.7693 | |
| 161 | D | A | -2.2809 | |
| 162 | Y | A | 0.0000 | |
| 163 | P | A | -0.5943 | |
| 164 | F | A | -0.2712 | |
| 165 | P | A | -0.3367 | |
| 166 | G | A | -0.4521 | |
| 167 | I | A | 0.0000 | |
| 168 | Y | A | 0.6594 | |
| 169 | F | A | 0.1138 | |
| 170 | R | A | -1.0905 | |
| 171 | E | A | -2.1317 | |
| 172 | S | A | -2.0259 | |
| 173 | E | A | 0.0000 | |
| 174 | C | A | -0.3646 | |
| 175 | G | A | -1.0240 | |
| 176 | R | A | -1.6131 | |
| 177 | Y | A | 0.0000 | |
| 178 | S | A | 0.2870 | |
| 179 | F | A | 1.1815 | |
| 180 | V | A | 1.3864 | |
| 181 | P | A | -0.1859 | |
| 182 | K | A | -1.3585 | |
| 183 | S | A | -0.5936 | |
| 184 | T | A | -0.3759 | |
| 185 | G | A | -0.0059 | |
| 186 | I | A | 1.4287 | |
| 187 | E | A | -0.3153 | |
| 188 | A | A | -0.5042 | |
| 189 | S | A | -0.3628 | |
| 190 | D | A | -0.2805 | |
| 191 | F | A | -0.1501 | |
| 192 | E | A | -1.5610 | |
| 193 | R | A | 0.0000 | |
| 194 | L | A | 0.0000 | |
| 195 | R | A | -2.0116 | |
| 196 | E | A | -2.3799 | |
| 197 | C | A | 0.0000 | |
| 198 | V | A | 0.0000 | |
| 199 | N | A | -2.3119 | |
| 200 | R | A | -1.9551 | |
| 201 | S | A | 0.0000 | |
| 202 | C | A | -0.7588 | |
| 203 | Q | A | -1.7215 | |
| 204 | I | A | 0.0000 | |
| 205 | V | A | 0.0000 | |
| 206 | L | A | 0.0000 | |
| 207 | I | A | 0.0000 | |
| 208 | K | A | 0.0000 | |
| 209 | S | A | 0.0000 | |
| 210 | F | A | 0.0000 | |
| 211 | R | A | -1.7467 | |
| 212 | E | A | -1.4712 | |
| 213 | I | A | 0.0000 | |
| 214 | E | A | 0.0000 | |
| 215 | G | A | 0.0000 | |
| 216 | K | A | -2.4263 | |
| 217 | Y | A | 0.0000 | |
| 218 | I | A | 0.0000 | |
| 219 | D | A | -1.8864 | |
| 220 | Y | A | -0.3761 | |
| 221 | L | A | 0.0000 | |
| 222 | S | A | -0.3233 | |
| 223 | F | A | 1.3178 | |
| 224 | I | A | 0.8394 | |
| 225 | T | A | -0.0792 | |
| 226 | G | A | -0.4611 | |
| 227 | K | A | -1.2901 | |
| 228 | K | A | -1.5207 | |
| 229 | F | A | 0.0000 | |
| 230 | V | A | 0.0000 | |
| 231 | P | A | -0.2232 | |
| 232 | V | A | 0.0000 | |
| 233 | G | A | 0.0000 | |
| 234 | T | A | -0.4120 | |
| 235 | L | A | -0.1031 | |
| 236 | F | A | 0.0899 | |
| 237 | Q | A | -0.3152 | |
| 238 | C | A | 0.1457 | |
| 239 | P | A | -0.5933 | |
| 240 | E | A | -1.5847 | |
| 241 | T | A | -1.2362 | |
| 242 | S | A | -1.8440 | |
| 243 | E | A | -3.0244 | |
| 244 | N | A | -2.9085 | |
| 245 | H | A | -3.2416 | |
| 246 | E | A | -3.4301 | |
| 247 | H | A | -2.9603 | |
| 248 | D | A | -3.1719 | |
| 249 | K | A | -3.0950 | |
| 250 | F | A | 0.0000 | |
| 251 | I | A | -1.8606 | |
| 252 | K | A | -2.9878 | |
| 253 | W | A | -2.1485 | |
| 254 | L | A | 0.0000 | |
| 255 | D | A | -2.8747 | |
| 256 | G | A | -2.1842 | |
| 257 | K | A | -2.1128 | |
| 258 | S | A | -1.7296 | |
| 259 | E | A | -2.4206 | |
| 260 | G | A | -0.9883 | |
| 261 | S | A | -0.5776 | |
| 262 | T | A | 0.0000 | |
| 263 | V | A | 0.0000 | |
| 264 | F | A | 0.0000 | |
| 265 | A | A | 0.0000 | |
| 266 | S | A | 0.0000 | |
| 267 | F | A | 0.0000 | |
| 268 | G | A | -0.2224 | |
| 269 | S | A | -0.3553 | |
| 270 | E | A | -0.6642 | |
| 271 | Y | A | -0.3175 | |
| 272 | F | A | -0.4144 | |
| 273 | L | A | -1.1286 | |
| 274 | K | A | -2.5159 | |
| 275 | E | A | -2.9965 | |
| 276 | S | A | -1.9507 | |
| 277 | E | A | 0.0000 | |
| 278 | V | A | 0.0000 | |
| 279 | K | A | -1.9801 | |
| 280 | E | A | -1.4858 | |
| 281 | I | A | 0.0000 | |
| 282 | A | A | 0.0000 | |
| 283 | L | A | -0.9965 | |
| 284 | G | A | 0.0000 | |
| 285 | L | A | 0.0000 | |
| 286 | E | A | -1.5257 | |
| 287 | K | A | -2.2126 | |
| 288 | S | A | -1.3866 | |
| 289 | G | A | -1.0320 | |
| 290 | A | A | 0.0000 | |
| 291 | N | A | -1.0282 | |
| 292 | F | A | 0.0000 | |
| 293 | I | A | 0.0000 | |
| 294 | L | A | 0.0000 | |
| 295 | V | A | 0.0000 | |
| 296 | L | A | 0.0000 | |
| 297 | R | A | -1.0745 | |
| 298 | S | A | -1.8118 | |
| 299 | P | A | -1.5262 | |
| 300 | Q | A | -2.1418 | |
| 301 | G | A | -1.8209 | |
| 302 | Q | A | -2.2619 | |
| 303 | G | A | -2.0598 | |
| 304 | T | A | -2.2039 | |
| 305 | E | A | -3.1383 | |
| 306 | I | A | -2.3755 | |
| 307 | Q | A | -2.7137 | |
| 308 | E | A | -3.2759 | |
| 309 | I | A | -2.4695 | |
| 310 | L | A | 0.0000 | |
| 311 | P | A | 0.0000 | |
| 312 | K | A | -2.6397 | |
| 313 | G | A | -1.9195 | |
| 314 | F | A | 0.0000 | |
| 315 | A | A | -1.9268 | |
| 316 | D | A | -2.8627 | |
| 317 | R | A | -2.5789 | |
| 318 | V | A | 0.0000 | |
| 319 | G | A | -2.2570 | |
| 320 | E | A | -2.6758 | |
| 321 | R | A | -1.9215 | |
| 322 | G | A | -1.2323 | |
| 323 | M | A | -0.1282 | |
| 324 | V | A | 0.1172 | |
| 325 | V | A | 0.0000 | |
| 326 | E | A | -1.8099 | |
| 327 | G | A | -0.8118 | |
| 328 | W | A | 0.4983 | |
| 329 | A | A | 0.0000 | |
| 330 | P | A | 0.0000 | |
| 331 | Q | A | -0.2891 | |
| 332 | A | A | 0.0000 | |
| 333 | R | A | -0.6428 | |
| 334 | I | A | 0.0000 | |
| 335 | L | A | 0.0000 | |
| 336 | S | A | -0.4129 | |
| 337 | H | A | -0.8648 | |
| 338 | P | A | -1.2895 | |
| 339 | S | A | 0.0000 | |
| 340 | V | A | 0.0000 | |
| 341 | G | A | 0.0000 | |
| 342 | G | A | 0.0000 | |
| 343 | F | A | 0.0000 | |
| 344 | L | A | 0.0000 | |
| 345 | S | A | 0.0000 | |
| 346 | H | A | 0.0000 | |
| 347 | C | A | 0.0000 | |
| 348 | G | A | -0.1383 | |
| 349 | W | A | 0.0000 | |
| 350 | S | A | -0.2887 | |
| 351 | S | A | 0.0000 | |
| 352 | V | A | 0.0000 | |
| 353 | M | A | 0.0000 | |
| 354 | E | A | -0.2621 | |
| 355 | G | A | 0.0000 | |
| 356 | I | A | 0.0000 | |
| 357 | H | A | -1.3871 | |
| 358 | C | A | -0.8746 | |
| 359 | S | A | -1.4092 | |
| 360 | V | A | 0.0000 | |
| 361 | P | A | 0.0000 | |
| 362 | I | A | 0.0000 | |
| 363 | I | A | 0.0000 | |
| 364 | A | A | 0.0000 | |
| 365 | V | A | 0.0000 | |
| 366 | P | A | 0.0000 | |
| 367 | M | A | 0.0000 | |
| 368 | H | A | 0.0239 | |
| 369 | L | A | 0.7666 | |
| 370 | D | A | 0.3485 | |
| 371 | Q | A | 0.0000 | |
| 372 | P | A | 0.0000 | |
| 373 | L | A | 0.0000 | |
| 374 | N | A | 0.0000 | |
| 375 | A | A | 0.0000 | |
| 376 | R | A | 0.0000 | |
| 377 | L | A | 0.0000 | |
| 378 | V | A | 0.0000 | |
| 379 | E | A | -1.5944 | |
| 380 | E | A | -1.7118 | |
| 381 | V | A | -0.8768 | |
| 382 | G | A | -0.8745 | |
| 383 | I | A | 0.0000 | |
| 384 | G | A | 0.0000 | |
| 385 | E | A | -0.8068 | |
| 386 | E | A | 0.0000 | |
| 387 | V | A | 0.0000 | |
| 388 | V | A | 0.3337 | |
| 389 | R | A | 0.0000 | |
| 390 | N | A | -2.1581 | |
| 391 | R | A | -2.8311 | |
| 392 | S | A | -1.9878 | |
| 393 | Q | A | -2.2412 | |
| 394 | G | A | -2.1119 | |
| 395 | N | A | -1.6876 | |
| 396 | L | A | 0.0000 | |
| 397 | D | A | -1.7148 | |
| 398 | R | A | -1.9254 | |
| 399 | G | A | -1.5383 | |
| 400 | E | A | -1.1405 | |
| 401 | I | A | 0.0000 | |
| 402 | A | A | -1.7131 | |
| 403 | R | A | -1.8326 | |
| 404 | V | A | 0.0000 | |
| 405 | I | A | 0.0000 | |
| 406 | G | A | -1.1870 | |
| 407 | K | A | -1.7588 | |
| 408 | V | A | 0.0000 | |
| 409 | V | A | 0.0000 | |
| 410 | V | A | 0.0427 | |
| 411 | E | A | -2.2140 | |
| 412 | E | A | -2.7051 | |
| 413 | S | A | -1.8654 | |
| 414 | G | A | 0.0000 | |
| 415 | Q | A | -1.5073 | |
| 416 | S | A | -0.9469 | |
| 417 | L | A | -0.9734 | |
| 418 | K | A | -1.1380 | |
| 419 | L | A | -0.8792 | |
| 420 | K | A | -1.6133 | |
| 421 | V | A | 0.0000 | |
| 422 | R | A | -3.2939 | |
| 423 | E | A | -3.5564 | |
| 424 | L | A | 0.0000 | |
| 425 | S | A | 0.0000 | |
| 426 | E | A | -4.6527 | |
| 427 | K | A | -4.1229 | |
| 428 | M | A | 0.0000 | |
| 429 | R | A | -4.2154 | |
| 430 | E | A | -4.3946 | |
| 431 | K | A | -3.8025 | |
| 432 | G | A | -3.4563 | |
| 433 | E | A | -2.8820 | |
| 434 | E | A | -2.8749 | |
| 435 | E | A | -1.4489 | |
| 436 | V | A | 0.0000 | |
| 437 | D | A | -1.1744 | |
| 438 | V | A | -0.1381 | |
| 439 | V | A | 0.0000 | |
| 440 | A | A | 0.0000 | |
| 441 | E | A | -1.3373 | |
| 442 | E | A | -1.1799 | |
| 443 | L | A | 0.0000 | |
| 444 | V | A | 0.0000 | |
| 445 | R | A | -2.3366 | |
| 446 | L | A | -1.1186 | |
| 447 | C | A | -0.8815 | |
| 448 | G | A | -1.2814 | |
| 449 | L | A | -1.1739 | |
| 450 | Q | A | -1.4489 | |
| 451 | L | A | -0.3306 | |
| 452 | L | A | 0.2344 | |
| 453 | P | A | -0.5590 | |
| 454 | S | A | -1.3470 | |
| 455 | N | A | -1.6469 | |
| 456 | S | A | -1.4577 | |
| 457 | M | A | -0.4792 | |
| 458 | E | A | -2.2640 | |
| 459 | G | A | -2.3337 | |
| 460 | H | A | -2.5593 | |
| 461 | E | A | -2.8890 | |
| 462 | F | A | -1.2540 | |
| 463 | F | A | -0.3546 | |
| 464 | I | A | 0.0000 | |
| 465 | Y | A | -1.1038 | |
| 466 | G | A | -1.5673 | |
| 467 | H | A | -1.5978 | |
| 468 | E | A | -1.1555 | |
| 469 | F | A | 1.0393 | |
| 470 | A | A | 0.7603 | |
| 471 | V | A | 1.2725 | |
| 472 | K | A | -0.5770 |
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 | -0.7553 | 3.8848 | View | CSV | PDB |
| 4.5 | -0.8155 | 3.7978 | View | CSV | PDB |
| 5.0 | -0.8906 | 3.7029 | View | CSV | PDB |
| 5.5 | -0.9652 | 3.6106 | View | CSV | PDB |
| 6.0 | -1.0227 | 3.5302 | View | CSV | PDB |
| 6.5 | -1.0513 | 3.4663 | View | CSV | PDB |
| 7.0 | -1.05 | 3.4154 | View | CSV | PDB |
| 7.5 | -1.0283 | 3.3722 | View | CSV | PDB |
| 8.0 | -0.9958 | 3.3363 | View | CSV | PDB |
| 8.5 | -0.957 | 3.3143 | View | CSV | PDB |
| 9.0 | -0.9125 | 3.3165 | 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