| Chain sequence(s) | MDTSSKSIRVLMLPWLAHGHISPFLQLAKSLAKRNFVTYICSSQINIDHIREHLSPKDSISIKLVDLQIAATPDLPPHHHTTNGLPPHLMVPLKRSLDQARPTFFTLLTTLKPDLVLYDFLMPWAPEEAAAAHNIPAVLFFPTGAASVSLLAHHWLRDASDYPFPAIYFRENEHEIFNRLVNSAGSDTDDHIRVQDCLRRSSEIVLIKTFREIEGKYIDLLSELTQKKFVPVGPLVQELGKNVEKEGNEDMIVEWLDRRDRRSTVFASFGSEYFLSENEIEEIAHGLEMSGVGFVWVVRFPAGESKTMGEKLPEGFLERVIQRGMVVEGWAPQRRILSRASVGGFMSHCGWSSVMEGAYCGVPIIAVPMHLDQPLNARLVEEVGIGEEVVRSRAGRLERGELARVVRKVVVEKSGERVRRRAEEMSKRMRERGEAEVDGVVEEVEGLCSRRERCNLVSENSMDRLDVLVQENREKMLSENT 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 (00:14:00)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/7913892282760c/tmp/folded.pdb (00:14:00)
[INFO] Main: Simulation completed successfully. (00:22:08)
|
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 | 0.1288 | |
| 2 | D | A | -1.4033 | |
| 3 | T | A | -1.0628 | |
| 4 | S | A | -1.2223 | |
| 5 | S | A | -1.5764 | |
| 6 | K | A | -2.1086 | |
| 7 | S | A | -1.4282 | |
| 8 | I | A | -1.0761 | |
| 9 | R | A | -1.0258 | |
| 10 | V | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | A | 0.0000 | |
| 13 | L | 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 | -0.9073 | |
| 19 | G | A | -0.9061 | |
| 20 | H | A | -0.4188 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.5115 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | Q | A | -0.5509 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -1.0162 | |
| 30 | S | A | -1.3339 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -1.2150 | |
| 33 | K | A | -2.1879 | |
| 34 | R | A | -1.7240 | |
| 35 | N | A | -1.9031 | |
| 36 | F | A | 0.0000 | |
| 37 | V | A | -0.2711 | |
| 38 | T | A | 0.0000 | |
| 39 | Y | A | -0.1443 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | Q | A | -1.3646 | |
| 45 | I | A | -0.7476 | |
| 46 | N | A | 0.0000 | |
| 47 | I | A | 0.0000 | |
| 48 | D | A | -2.3802 | |
| 49 | H | A | -2.3106 | |
| 50 | I | A | 0.0000 | |
| 51 | R | A | -3.5954 | |
| 52 | E | A | -3.5062 | |
| 53 | H | A | -2.6530 | |
| 54 | L | A | -1.9329 | |
| 55 | S | A | -1.4113 | |
| 56 | P | A | -0.9408 | |
| 57 | K | A | -1.3820 | |
| 58 | D | A | -1.2220 | |
| 59 | S | A | -0.3519 | |
| 60 | I | A | 1.1591 | |
| 61 | S | A | -0.1171 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.6237 | |
| 64 | L | A | -0.6626 | |
| 65 | V | A | -0.2603 | |
| 66 | D | A | -0.7380 | |
| 67 | L | A | 0.0000 | |
| 68 | Q | A | -1.5727 | |
| 69 | I | A | 0.0000 | |
| 70 | A | A | -0.5009 | |
| 71 | A | A | -0.6729 | |
| 72 | T | A | -0.7824 | |
| 73 | P | A | -1.1701 | |
| 74 | D | A | -1.9782 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -1.0469 | |
| 77 | P | A | -0.9791 | |
| 78 | H | A | -1.3123 | |
| 79 | H | A | -1.0437 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.8270 | |
| 83 | N | A | -1.2658 | |
| 84 | G | A | -1.0020 | |
| 85 | L | A | -0.8194 | |
| 86 | P | A | -0.5860 | |
| 87 | P | A | -0.6577 | |
| 88 | H | A | -0.9700 | |
| 89 | L | A | 0.0000 | |
| 90 | M | A | -0.2015 | |
| 91 | V | A | -0.4699 | |
| 92 | P | A | -0.9061 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | 0.0000 | |
| 95 | R | A | -2.1433 | |
| 96 | S | A | -1.4796 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -2.0346 | |
| 99 | Q | A | -2.2391 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -1.3999 | |
| 102 | P | A | -0.7046 | |
| 103 | T | A | -0.6049 | |
| 104 | F | A | 0.0000 | |
| 105 | F | A | 0.3114 | |
| 106 | T | A | 0.0535 | |
| 107 | L | A | 0.1251 | |
| 108 | L | A | 0.0000 | |
| 109 | T | A | -0.2828 | |
| 110 | T | A | -0.1351 | |
| 111 | L | A | -0.2584 | |
| 112 | K | A | -1.4018 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.3684 | |
| 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 | F | A | 0.2791 | |
| 121 | L | A | 0.0000 | |
| 122 | M | A | 0.0000 | |
| 123 | P | A | -0.5448 | |
| 124 | W | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -1.3311 | |
| 128 | E | A | -0.8631 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -1.0256 | |
| 131 | A | A | -0.6598 | |
| 132 | A | A | -0.8017 | |
| 133 | H | A | -1.5617 | |
| 134 | N | A | -1.8521 | |
| 135 | I | A | 0.0000 | |
| 136 | P | A | -1.0423 | |
| 137 | A | A | 0.0000 | |
| 138 | V | A | 0.0000 | |
| 139 | L | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | F | A | 0.0000 | |
| 142 | P | A | 0.0000 | |
| 143 | T | A | -0.1484 | |
| 144 | G | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | A | A | 0.0000 | |
| 147 | S | A | 0.0000 | |
| 148 | V | A | 0.0000 | |
| 149 | S | A | 0.0000 | |
| 150 | L | A | 0.1459 | |
| 151 | L | A | 0.0000 | |
| 152 | A | A | 0.0000 | |
| 153 | H | A | 0.0000 | |
| 154 | H | A | -1.8855 | |
| 155 | W | A | -0.8036 | |
| 156 | L | A | -0.8435 | |
| 157 | R | A | -2.9753 | |
| 158 | D | A | -3.3333 | |
| 159 | A | A | -2.2166 | |
| 160 | S | A | -2.0410 | |
| 161 | D | A | -2.8291 | |
| 162 | Y | A | -1.4756 | |
| 163 | P | A | -0.5098 | |
| 164 | F | A | -0.0899 | |
| 165 | P | A | -0.2193 | |
| 166 | A | A | -0.1873 | |
| 167 | I | A | 0.0000 | |
| 168 | Y | A | 0.2676 | |
| 169 | F | A | -0.6281 | |
| 170 | R | A | -1.7630 | |
| 171 | E | A | -2.7848 | |
| 172 | N | A | -2.1658 | |
| 173 | E | A | -1.4494 | |
| 174 | H | A | -2.2042 | |
| 175 | E | A | -2.5646 | |
| 176 | I | A | -0.8097 | |
| 177 | F | A | 0.0000 | |
| 178 | N | A | -1.8791 | |
| 179 | R | A | -2.1460 | |
| 180 | L | A | -0.4360 | |
| 181 | V | A | 0.0000 | |
| 182 | N | A | -1.8193 | |
| 183 | S | A | -1.2671 | |
| 184 | A | A | -0.6851 | |
| 185 | G | A | -1.1762 | |
| 186 | S | A | -1.2641 | |
| 187 | D | A | -2.0753 | |
| 188 | T | A | 0.0000 | |
| 189 | D | A | -0.9233 | |
| 190 | D | A | -0.5520 | |
| 191 | H | A | -0.0457 | |
| 192 | I | A | 0.5796 | |
| 193 | R | A | 0.0000 | |
| 194 | V | A | -0.0509 | |
| 195 | Q | A | -0.4872 | |
| 196 | D | A | -0.9473 | |
| 197 | C | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | R | A | -2.7245 | |
| 200 | R | A | -2.0955 | |
| 201 | S | A | 0.0000 | |
| 202 | S | A | -1.5337 | |
| 203 | E | A | -2.7666 | |
| 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 | T | A | 0.0000 | |
| 210 | F | A | 0.0000 | |
| 211 | R | A | -2.4546 | |
| 212 | E | A | -2.7798 | |
| 213 | I | A | 0.0000 | |
| 214 | E | A | 0.0000 | |
| 215 | G | A | -1.8901 | |
| 216 | K | A | -1.9144 | |
| 217 | Y | A | 0.0000 | |
| 218 | I | A | 0.0000 | |
| 219 | D | A | -2.7676 | |
| 220 | L | A | -1.7233 | |
| 221 | L | A | 0.0000 | |
| 222 | S | A | -2.4526 | |
| 223 | E | A | -2.8443 | |
| 224 | L | A | 0.0000 | |
| 225 | T | A | -1.8009 | |
| 226 | Q | A | -2.6670 | |
| 227 | K | A | -2.6308 | |
| 228 | K | A | -2.6543 | |
| 229 | F | A | 0.0000 | |
| 230 | V | A | 0.0000 | |
| 231 | P | A | 0.0000 | |
| 232 | V | A | 0.0000 | |
| 233 | G | A | 0.0000 | |
| 234 | P | A | 0.0000 | |
| 235 | L | A | -0.4220 | |
| 236 | V | A | -0.4914 | |
| 237 | Q | A | -1.2593 | |
| 238 | E | A | -2.1436 | |
| 239 | L | A | -1.3118 | |
| 240 | G | A | -2.0428 | |
| 241 | K | A | -2.6454 | |
| 242 | N | A | -2.5127 | |
| 243 | V | A | -1.9333 | |
| 244 | E | A | -3.3886 | |
| 245 | K | A | -3.9016 | |
| 246 | E | A | -3.7487 | |
| 247 | G | A | -2.6924 | |
| 248 | N | A | -2.0882 | |
| 249 | E | A | -1.9845 | |
| 250 | D | A | -2.0797 | |
| 251 | M | A | -0.8312 | |
| 252 | I | A | 0.0000 | |
| 253 | V | A | -1.4684 | |
| 254 | E | A | -2.2303 | |
| 255 | W | A | -1.5970 | |
| 256 | L | A | 0.0000 | |
| 257 | D | A | -3.7068 | |
| 258 | R | A | -3.7720 | |
| 259 | R | A | -3.5897 | |
| 260 | D | A | -3.7636 | |
| 261 | R | A | -3.5398 | |
| 262 | R | A | -1.6647 | |
| 263 | S | A | -1.2441 | |
| 264 | T | A | 0.0000 | |
| 265 | V | A | 0.0000 | |
| 266 | F | A | 0.0000 | |
| 267 | A | A | 0.0000 | |
| 268 | S | A | -0.0463 | |
| 269 | F | A | 0.0000 | |
| 270 | G | A | -0.5114 | |
| 271 | S | A | -0.9033 | |
| 272 | E | A | -1.5529 | |
| 273 | Y | A | -0.2769 | |
| 274 | F | A | 0.2682 | |
| 275 | L | A | 0.0000 | |
| 276 | S | A | -1.0879 | |
| 277 | E | A | -2.4586 | |
| 278 | N | A | -2.4641 | |
| 279 | E | A | 0.0000 | |
| 280 | I | A | 0.0000 | |
| 281 | E | A | -2.4836 | |
| 282 | E | A | -2.2034 | |
| 283 | I | A | 0.0000 | |
| 284 | A | A | 0.0000 | |
| 285 | H | A | -0.8468 | |
| 286 | G | A | 0.0000 | |
| 287 | L | A | 0.0000 | |
| 288 | E | A | -0.4370 | |
| 289 | M | A | -0.1560 | |
| 290 | S | A | 0.0000 | |
| 291 | G | A | -0.3951 | |
| 292 | V | A | 0.0000 | |
| 293 | G | A | -0.6698 | |
| 294 | F | A | 0.0000 | |
| 295 | V | A | 0.0000 | |
| 296 | W | A | 0.0000 | |
| 297 | V | A | 0.0000 | |
| 298 | V | A | 0.0000 | |
| 299 | R | A | -0.8129 | |
| 300 | F | A | -0.6399 | |
| 301 | P | A | -0.4929 | |
| 302 | A | A | -0.6133 | |
| 303 | G | A | -0.9534 | |
| 304 | E | A | -1.2936 | |
| 305 | S | A | -1.4516 | |
| 306 | K | A | -2.3078 | |
| 307 | T | A | -1.8091 | |
| 308 | M | A | -1.5159 | |
| 309 | G | A | -1.8584 | |
| 310 | E | A | -2.9449 | |
| 311 | K | A | -2.4849 | |
| 312 | L | A | 0.0000 | |
| 313 | P | A | -1.9112 | |
| 314 | E | A | -2.7558 | |
| 315 | G | A | -2.0276 | |
| 316 | F | A | 0.0000 | |
| 317 | L | A | -0.4461 | |
| 318 | E | A | -1.7881 | |
| 319 | R | A | -1.6402 | |
| 320 | V | A | 0.0000 | |
| 321 | I | A | 0.6804 | |
| 322 | Q | A | -0.7805 | |
| 323 | R | A | -0.6833 | |
| 324 | G | A | -0.1012 | |
| 325 | M | A | 0.5435 | |
| 326 | V | A | 0.3044 | |
| 327 | V | A | 0.0000 | |
| 328 | E | A | -1.6417 | |
| 329 | G | A | -0.6376 | |
| 330 | W | A | 0.2885 | |
| 331 | A | A | 0.0000 | |
| 332 | P | A | 0.0000 | |
| 333 | Q | A | -0.2100 | |
| 334 | R | A | 0.0000 | |
| 335 | R | A | -0.6757 | |
| 336 | I | A | 0.0000 | |
| 337 | L | A | 0.0000 | |
| 338 | S | A | -0.3486 | |
| 339 | R | A | -1.2323 | |
| 340 | A | A | -1.5902 | |
| 341 | S | A | 0.0000 | |
| 342 | V | A | 0.0000 | |
| 343 | G | A | 0.0000 | |
| 344 | G | A | 0.0000 | |
| 345 | F | A | 0.0000 | |
| 346 | M | A | 0.0000 | |
| 347 | S | A | 0.0000 | |
| 348 | H | A | -0.1447 | |
| 349 | C | A | 0.0000 | |
| 350 | G | A | -0.2122 | |
| 351 | W | A | 0.0000 | |
| 352 | S | A | -0.1463 | |
| 353 | S | A | 0.0000 | |
| 354 | V | A | 0.0000 | |
| 355 | M | A | 0.0000 | |
| 356 | E | A | 0.0000 | |
| 357 | G | A | 0.0000 | |
| 358 | A | A | 0.0000 | |
| 359 | Y | A | -0.7454 | |
| 360 | C | A | -0.4988 | |
| 361 | G | A | 0.0000 | |
| 362 | V | A | 0.0000 | |
| 363 | P | A | 0.0000 | |
| 364 | I | A | 0.0000 | |
| 365 | I | A | 0.0000 | |
| 366 | A | A | 0.0000 | |
| 367 | V | A | 0.0000 | |
| 368 | P | A | 0.0000 | |
| 369 | M | A | 0.0000 | |
| 370 | H | A | 0.1853 | |
| 371 | L | A | 0.3832 | |
| 372 | D | A | -0.1314 | |
| 373 | Q | A | 0.0000 | |
| 374 | P | A | 0.0000 | |
| 375 | L | A | 0.0000 | |
| 376 | N | A | 0.0000 | |
| 377 | A | A | 0.0000 | |
| 378 | R | A | -0.5710 | |
| 379 | L | A | 0.0000 | |
| 380 | V | A | 0.0000 | |
| 381 | E | A | -0.9489 | |
| 382 | E | A | -1.0013 | |
| 383 | V | A | -0.7254 | |
| 384 | G | A | 0.0000 | |
| 385 | I | A | 0.0000 | |
| 386 | G | A | 0.0000 | |
| 387 | E | A | -0.3872 | |
| 388 | E | A | 0.0000 | |
| 389 | V | A | 0.0000 | |
| 390 | V | A | 0.0913 | |
| 391 | R | A | -1.3326 | |
| 392 | S | A | -1.8857 | |
| 393 | R | A | -2.4713 | |
| 394 | A | A | -1.5882 | |
| 395 | G | A | -2.0693 | |
| 396 | R | A | -2.7892 | |
| 397 | L | A | 0.0000 | |
| 398 | E | A | -2.6417 | |
| 399 | R | A | -2.0149 | |
| 400 | G | A | -1.3175 | |
| 401 | E | A | -1.3533 | |
| 402 | L | A | 0.0000 | |
| 403 | A | A | 0.0000 | |
| 404 | R | A | -1.7723 | |
| 405 | V | A | 0.0000 | |
| 406 | V | A | 0.0000 | |
| 407 | R | A | -1.2632 | |
| 408 | K | A | -1.6055 | |
| 409 | V | A | 0.0000 | |
| 410 | V | A | 0.0000 | |
| 411 | V | A | 0.0965 | |
| 412 | E | A | -1.9435 | |
| 413 | K | A | -2.8363 | |
| 414 | S | A | -2.1264 | |
| 415 | G | A | 0.0000 | |
| 416 | E | A | -3.5277 | |
| 417 | R | A | -3.7427 | |
| 418 | V | A | 0.0000 | |
| 419 | R | A | -2.8703 | |
| 420 | R | A | -3.9644 | |
| 421 | R | A | -3.4525 | |
| 422 | A | A | 0.0000 | |
| 423 | E | A | -2.8620 | |
| 424 | E | A | -2.9086 | |
| 425 | M | A | -2.4725 | |
| 426 | S | A | 0.0000 | |
| 427 | K | A | -4.0395 | |
| 428 | R | A | -4.1446 | |
| 429 | M | A | 0.0000 | |
| 430 | R | A | -4.2173 | |
| 431 | E | A | -4.6601 | |
| 432 | R | A | -4.6840 | |
| 433 | G | A | -3.1817 | |
| 434 | E | A | -3.3185 | |
| 435 | A | A | -2.2569 | |
| 436 | E | A | -1.7344 | |
| 437 | V | A | 0.0000 | |
| 438 | D | A | -2.1424 | |
| 439 | G | A | -1.6242 | |
| 440 | V | A | 0.0000 | |
| 441 | V | A | -1.8216 | |
| 442 | E | A | -2.7616 | |
| 443 | E | A | -2.2540 | |
| 444 | V | A | 0.0000 | |
| 445 | E | A | -2.4295 | |
| 446 | G | A | -1.9614 | |
| 447 | L | A | 0.0000 | |
| 448 | C | A | -1.9832 | |
| 449 | S | A | -2.5299 | |
| 450 | R | A | -3.3364 | |
| 451 | R | A | -2.5072 | |
| 452 | E | A | -2.8895 | |
| 453 | R | A | -2.3989 | |
| 454 | C | A | -0.8747 | |
| 455 | N | A | -1.4963 | |
| 456 | L | A | 0.0844 | |
| 457 | V | A | 0.8263 | |
| 458 | S | A | -0.7317 | |
| 459 | E | A | -1.7391 | |
| 460 | N | A | -1.7963 | |
| 461 | S | A | -1.2403 | |
| 462 | M | A | -0.7395 | |
| 463 | D | A | -2.5668 | |
| 464 | R | A | -1.8999 | |
| 465 | L | A | 0.1066 | |
| 466 | D | A | -1.0004 | |
| 467 | V | A | -0.0359 | |
| 468 | L | A | 0.6519 | |
| 469 | V | A | 0.1283 | |
| 470 | Q | A | -2.1647 | |
| 471 | E | A | -2.8034 | |
| 472 | N | A | -2.4358 | |
| 473 | R | A | -2.9444 | |
| 474 | E | A | -3.5298 | |
| 475 | K | A | -3.3549 | |
| 476 | M | A | -1.5415 | |
| 477 | L | A | -0.6862 | |
| 478 | S | A | -1.7039 | |
| 479 | E | A | -2.3396 | |
| 480 | N | A | -1.7107 | |
| 481 | T | A | -0.8571 |
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 | -0.9165 | 2.7456 | View | CSV | PDB |
| 4.5 | -0.9973 | 2.671 | View | CSV | PDB |
| 5.0 | -1.1011 | 2.5656 | View | CSV | PDB |
| 5.5 | -1.2102 | 2.4471 | View | CSV | PDB |
| 6.0 | -1.3071 | 2.3906 | View | CSV | PDB |
| 6.5 | -1.378 | 2.3404 | View | CSV | PDB |
| 7.0 | -1.4181 | 2.2902 | View | CSV | PDB |
| 7.5 | -1.4343 | 2.2403 | View | CSV | PDB |
| 8.0 | -1.4363 | 2.1914 | View | CSV | PDB |
| 8.5 | -1.4287 | 2.2248 | View | CSV | PDB |
| 9.0 | -1.4123 | 2.4291 | View | CSV | PDB |