| Chain sequence(s) | MSSDMAADESEAPVLSEDEVWEFCLDKTEDGGGSPGSDVTDTCEPPCGCWELNPNSLEEEHVLFTADPYLELHNDDTRVVRVKVIAGIGLAKKDILGASDPYVRVTLYDPMSGILTSVQTKTIKKSLNPKWNEEILFRVLPQRHRILFEVFDENRLTRDDFLGQVDVPLYPLPTENPRMERPYTFKDFVLHPRSHKSRVKGYLRLKMTYLPKNGSEDENADQAEELEPGWVVLDQPDAATHLPHPPEPSPLPPGWEERQDVLGRTYYVNHESRRTQWKRPSPDDDLTDEDNDDMQLQAQRAFTTRRQISEDVDGPDNRESPENWEIVREDENTEYSGQAVQSPPSGHIDVQTHLAEEFNTRLAVCGNPATSQPVTSSNHSSRGGSLQTCIFEEQPTLPVLLPTSSGLPPGWEEKQDDRGRSYYVDHNSKTTTWSKPTMQDDPRSKIPAHLRGKTDSNDLGPLPPGWEERTHTDGRVFFINHNIKKTQWEDPRLQNVAITGPAVPYSRDYKRKYEFFRRKLKKQTDIPNKFEMKLRRANILEDSYRRIMGVKRADLLKARLWIEFDGEKGLDYGGVAREWFFLISKEMFNPYYGLFEYSATDNYTLQINPNSGLCNEDHLSYFKFIGRVAGMAVYHGKLLDGFFIRPFYKMMLQKLITLHDMESVDSEYYSSLRWILENDPTELDLRFIIDEELFGQTHQHELKTGGSEIVVTNKNKKEYIYLVIQWRFVNRIQKQMAAFKEGFFELIPQDLIKIFDENELELLMCGLGDVDVNDWREHTKYKNGYSMNHQVIHWFWKAVWMMDSEKRIRLLQFVTGTSRVPMNGFAELYGSNGPQSFTVEQWGTPDKLPRAHTCFNRLDLPPYESFDELWDKLQMAIENTQGFDGVD 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 partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:06)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:37:50)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/3ff66678159cf5/tmp/folded.pdb (00:37:50)
[INFO] Main: Simulation completed successfully. (00:58:57)
|
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 | 0.6913 | |
| 2 | S | A | -0.1027 | |
| 3 | S | A | -0.8712 | |
| 4 | D | A | -1.3296 | |
| 5 | M | A | -0.0177 | |
| 6 | A | A | -0.5327 | |
| 7 | A | A | -0.9297 | |
| 8 | D | A | -2.5503 | |
| 9 | E | A | -3.1921 | |
| 10 | S | A | -2.3770 | |
| 11 | E | A | -2.1504 | |
| 12 | A | A | -0.2892 | |
| 13 | P | A | 0.5437 | |
| 14 | V | A | 1.9210 | |
| 15 | L | A | 1.8486 | |
| 16 | S | A | -0.1561 | |
| 17 | E | A | -2.4361 | |
| 18 | D | A | -3.2058 | |
| 19 | E | A | -2.0235 | |
| 20 | V | A | 0.5448 | |
| 21 | W | A | 1.2405 | |
| 22 | E | A | 0.5191 | |
| 23 | F | A | 2.0152 | |
| 24 | C | A | 1.3556 | |
| 25 | L | A | 0.8981 | |
| 26 | D | A | -1.4563 | |
| 27 | K | A | -2.6376 | |
| 28 | T | A | -2.5181 | |
| 29 | E | A | -3.2658 | |
| 30 | D | A | -3.0192 | |
| 31 | G | A | -2.0497 | |
| 32 | G | A | -1.6423 | |
| 33 | G | A | -0.9467 | |
| 34 | S | A | -0.7443 | |
| 35 | P | A | -0.7181 | |
| 36 | G | A | -1.1329 | |
| 37 | S | A | -1.0250 | |
| 38 | D | A | -1.0661 | |
| 39 | V | A | 0.3243 | |
| 40 | T | A | -0.5270 | |
| 41 | D | A | -1.2891 | |
| 42 | T | A | -0.9781 | |
| 43 | C | A | -0.6403 | |
| 44 | E | A | -1.6593 | |
| 45 | P | A | -0.9722 | |
| 46 | P | A | -0.3564 | |
| 47 | C | A | 0.6132 | |
| 48 | G | A | 0.2261 | |
| 49 | C | A | 0.9198 | |
| 50 | W | A | 0.8083 | |
| 51 | E | A | -0.7009 | |
| 52 | L | A | 0.1513 | |
| 53 | N | A | -1.2185 | |
| 54 | P | A | -1.0494 | |
| 55 | N | A | -1.5056 | |
| 56 | S | A | -1.0023 | |
| 57 | L | A | -0.7905 | |
| 58 | E | A | -2.8005 | |
| 59 | E | A | -3.2470 | |
| 60 | E | A | -2.8638 | |
| 61 | H | A | -1.4243 | |
| 62 | V | A | 0.7358 | |
| 63 | L | A | 1.1377 | |
| 64 | F | A | 0.9643 | |
| 65 | T | A | -0.0217 | |
| 66 | A | A | 0.0000 | |
| 67 | D | A | -1.2785 | |
| 68 | P | A | -0.5681 | |
| 69 | Y | A | 0.3703 | |
| 70 | L | A | -1.0024 | |
| 71 | E | A | -1.4091 | |
| 72 | L | A | -0.0129 | |
| 73 | H | A | -1.6396 | |
| 74 | N | A | -2.7334 | |
| 75 | D | A | -3.2331 | |
| 76 | D | A | -3.1973 | |
| 77 | T | A | -2.4779 | |
| 78 | R | A | -1.5138 | |
| 79 | V | A | -0.2138 | |
| 80 | V | A | 0.0000 | |
| 81 | R | A | -0.4978 | |
| 82 | V | A | 0.0000 | |
| 83 | K | A | -0.9803 | |
| 84 | V | A | 0.0000 | |
| 85 | I | A | -1.1744 | |
| 86 | A | A | -1.1416 | |
| 87 | G | A | 0.0000 | |
| 88 | I | A | -0.0102 | |
| 89 | G | A | -0.4056 | |
| 90 | L | A | 0.0000 | |
| 91 | A | A | 0.0000 | |
| 92 | K | A | -2.1604 | |
| 93 | K | A | -1.3388 | |
| 94 | D | A | -0.3849 | |
| 95 | I | A | 2.1029 | |
| 96 | L | A | 1.9294 | |
| 97 | G | A | 0.0261 | |
| 98 | A | A | -1.1677 | |
| 99 | S | A | 0.0000 | |
| 100 | D | A | -2.7114 | |
| 101 | P | A | 0.0000 | |
| 102 | Y | A | 0.0000 | |
| 103 | V | A | 0.0000 | |
| 104 | R | A | -1.4045 | |
| 105 | V | A | 0.0000 | |
| 106 | T | A | 0.0000 | |
| 107 | L | A | 0.0000 | |
| 108 | Y | A | 0.0000 | |
| 109 | D | A | 0.0000 | |
| 110 | P | A | 0.1980 | |
| 111 | M | A | 1.0021 | |
| 112 | S | A | 0.6588 | |
| 113 | G | A | 0.0000 | |
| 114 | I | A | 1.7648 | |
| 115 | L | A | 0.7867 | |
| 116 | T | A | 0.5201 | |
| 117 | S | A | -0.0197 | |
| 118 | V | A | -0.5412 | |
| 119 | Q | A | -1.8578 | |
| 120 | T | A | 0.0000 | |
| 121 | K | A | -2.5399 | |
| 122 | T | A | -1.9699 | |
| 123 | I | A | -1.9028 | |
| 124 | K | A | -2.8319 | |
| 125 | K | A | -2.8530 | |
| 126 | S | A | -1.9000 | |
| 127 | L | A | -1.1600 | |
| 128 | N | A | -1.1143 | |
| 129 | P | A | 0.0000 | |
| 130 | K | A | -2.3093 | |
| 131 | W | A | 0.0000 | |
| 132 | N | A | -2.3229 | |
| 133 | E | A | -2.0330 | |
| 134 | E | A | -1.1923 | |
| 135 | I | A | 0.0000 | |
| 136 | L | A | 0.3895 | |
| 137 | F | A | 0.0000 | |
| 138 | R | A | -0.5212 | |
| 139 | V | A | 0.0000 | |
| 140 | L | A | -1.2310 | |
| 141 | P | A | -0.7734 | |
| 142 | Q | A | -1.4813 | |
| 143 | R | A | -1.2521 | |
| 144 | H | A | 0.0000 | |
| 145 | R | A | -0.6219 | |
| 146 | I | A | 0.0000 | |
| 147 | L | A | 0.0000 | |
| 148 | F | A | 0.0000 | |
| 149 | E | A | 0.0000 | |
| 150 | V | A | 0.0000 | |
| 151 | F | A | 0.0000 | |
| 152 | D | A | 0.0000 | |
| 153 | E | A | -2.8145 | |
| 154 | N | A | -2.4454 | |
| 155 | R | A | -2.1467 | |
| 156 | L | A | -0.1698 | |
| 157 | T | A | -1.2436 | |
| 158 | R | A | -2.5572 | |
| 159 | D | A | -2.4616 | |
| 160 | D | A | -2.0779 | |
| 161 | F | A | 0.0000 | |
| 162 | L | A | 0.0000 | |
| 163 | G | A | 0.0000 | |
| 164 | Q | A | -0.9871 | |
| 165 | V | A | 0.0000 | |
| 166 | D | A | -1.0938 | |
| 167 | V | A | 0.0000 | |
| 168 | P | A | -0.3755 | |
| 169 | L | A | 0.0000 | |
| 170 | Y | A | 0.6971 | |
| 171 | P | A | 0.3618 | |
| 172 | L | A | 0.3405 | |
| 173 | P | A | 0.0735 | |
| 174 | T | A | -0.5129 | |
| 175 | E | A | -0.6957 | |
| 176 | N | A | -1.5490 | |
| 177 | P | A | -1.8189 | |
| 178 | R | A | -2.6664 | |
| 179 | M | A | -2.2267 | |
| 180 | E | A | -3.0459 | |
| 181 | R | A | -2.8413 | |
| 182 | P | A | -1.5124 | |
| 183 | Y | A | -0.1723 | |
| 184 | T | A | 0.2165 | |
| 185 | F | A | 0.8010 | |
| 186 | K | A | -0.2020 | |
| 187 | D | A | -0.3329 | |
| 188 | F | A | 0.3711 | |
| 189 | V | A | 0.5304 | |
| 190 | L | A | 0.0000 | |
| 191 | H | A | -1.1665 | |
| 192 | P | A | -2.3049 | |
| 193 | R | A | -2.4052 | |
| 194 | S | A | -2.3920 | |
| 195 | H | A | -2.4987 | |
| 196 | K | A | -2.9518 | |
| 197 | S | A | -2.7975 | |
| 198 | R | A | -3.2735 | |
| 199 | V | A | 0.0000 | |
| 200 | K | A | -1.8143 | |
| 201 | G | A | -0.3122 | |
| 202 | Y | A | 0.3483 | |
| 203 | L | A | 0.0000 | |
| 204 | R | A | -0.5022 | |
| 205 | L | A | 0.0000 | |
| 206 | K | A | -0.3515 | |
| 207 | M | A | 0.0000 | |
| 208 | T | A | 0.0000 | |
| 209 | Y | A | 0.0000 | |
| 210 | L | A | -0.6434 | |
| 211 | P | A | -1.5394 | |
| 212 | K | A | -2.5681 | |
| 213 | N | A | -2.6265 | |
| 214 | G | A | -2.2697 | |
| 215 | S | A | -2.8008 | |
| 216 | E | A | -3.4535 | |
| 217 | D | A | -3.9394 | |
| 218 | E | A | -3.9875 | |
| 219 | N | A | -3.3329 | |
| 220 | A | A | -2.5146 | |
| 221 | D | A | -3.2702 | |
| 222 | Q | A | -2.9843 | |
| 223 | A | A | -2.4363 | |
| 224 | E | A | -3.2201 | |
| 225 | E | A | -2.5907 | |
| 226 | L | A | -0.8400 | |
| 227 | E | A | -1.8427 | |
| 228 | P | A | -0.6256 | |
| 229 | G | A | 0.3033 | |
| 230 | W | A | 2.0691 | |
| 231 | V | A | 3.1671 | |
| 232 | V | A | 2.9211 | |
| 233 | L | A | 1.8775 | |
| 234 | D | A | -0.7986 | |
| 235 | Q | A | -1.9205 | |
| 236 | P | A | -1.8975 | |
| 237 | D | A | -2.1467 | |
| 238 | A | A | -1.0692 | |
| 239 | A | A | -0.4315 | |
| 240 | T | A | -0.2005 | |
| 241 | H | A | -0.4319 | |
| 242 | L | A | 0.6687 | |
| 243 | P | A | -0.3146 | |
| 244 | H | A | -1.3639 | |
| 245 | P | A | -1.2403 | |
| 246 | P | A | -1.6415 | |
| 247 | E | A | -2.3646 | |
| 248 | P | A | -1.3850 | |
| 249 | S | A | -0.9414 | |
| 250 | P | A | -0.5258 | |
| 251 | L | A | -0.4405 | |
| 252 | P | A | -0.7102 | |
| 253 | P | A | -0.6732 | |
| 254 | G | A | -1.2206 | |
| 255 | W | A | -1.4982 | |
| 256 | E | A | -1.6505 | |
| 257 | E | A | -2.6153 | |
| 258 | R | A | -2.8812 | |
| 259 | Q | A | -2.3235 | |
| 260 | D | A | -0.5712 | |
| 261 | V | A | 1.0059 | |
| 262 | L | A | 0.3898 | |
| 263 | G | A | -1.0399 | |
| 264 | R | A | -0.6926 | |
| 265 | T | A | -1.4847 | |
| 266 | Y | A | -1.3991 | |
| 267 | Y | A | 0.0000 | |
| 268 | V | A | -1.7714 | |
| 269 | N | A | -2.3139 | |
| 270 | H | A | -2.5126 | |
| 271 | E | A | -2.9750 | |
| 272 | S | A | -2.4871 | |
| 273 | R | A | -3.2771 | |
| 274 | R | A | -2.6365 | |
| 275 | T | A | -1.5069 | |
| 276 | Q | A | -0.7576 | |
| 277 | W | A | 0.0166 | |
| 278 | K | A | -1.5516 | |
| 279 | R | A | -1.5623 | |
| 280 | P | A | 0.0000 | |
| 281 | S | A | -2.0819 | |
| 282 | P | A | -1.8968 | |
| 283 | D | A | -2.9953 | |
| 284 | D | A | -3.3704 | |
| 285 | D | A | -2.8212 | |
| 286 | L | A | -0.9847 | |
| 287 | T | A | -2.1095 | |
| 288 | D | A | -4.0309 | |
| 289 | E | A | -4.4195 | |
| 290 | D | A | -4.5012 | |
| 291 | N | A | -4.1323 | |
| 292 | D | A | -4.5435 | |
| 293 | D | A | -3.4046 | |
| 294 | M | A | -1.7042 | |
| 295 | Q | A | -2.3424 | |
| 296 | L | A | -1.9985 | |
| 297 | Q | A | -2.2018 | |
| 298 | A | A | -1.3543 | |
| 299 | Q | A | -2.0364 | |
| 300 | R | A | -2.5454 | |
| 301 | A | A | -1.5795 | |
| 302 | F | A | -0.8368 | |
| 303 | T | A | -1.7078 | |
| 304 | T | A | -1.8059 | |
| 305 | R | A | -2.6008 | |
| 306 | R | A | -2.7649 | |
| 307 | Q | A | -2.3561 | |
| 308 | I | A | -1.0283 | |
| 309 | S | A | -1.5764 | |
| 310 | E | A | -2.3802 | |
| 311 | D | A | -2.2275 | |
| 312 | V | A | -0.5078 | |
| 313 | D | A | -1.8100 | |
| 314 | G | A | -1.6510 | |
| 315 | P | A | -1.9780 | |
| 316 | D | A | -3.0215 | |
| 317 | N | A | -3.6097 | |
| 318 | R | A | -3.8612 | |
| 319 | E | A | -3.1193 | |
| 320 | S | A | -1.9609 | |
| 321 | P | A | -1.8788 | |
| 322 | E | A | -2.3944 | |
| 323 | N | A | -2.0709 | |
| 324 | W | A | -0.2868 | |
| 325 | E | A | -0.1602 | |
| 326 | I | A | 1.9101 | |
| 327 | V | A | 1.1062 | |
| 328 | R | A | -2.0029 | |
| 329 | E | A | -3.7353 | |
| 330 | D | A | -4.3779 | |
| 331 | E | A | -3.8474 | |
| 332 | N | A | -3.0069 | |
| 333 | T | A | -1.7954 | |
| 334 | E | A | -1.5813 | |
| 335 | Y | A | 0.2100 | |
| 336 | S | A | -0.4149 | |
| 337 | G | A | -0.8209 | |
| 338 | Q | A | -1.0622 | |
| 339 | A | A | -0.0969 | |
| 340 | V | A | 0.9134 | |
| 341 | Q | A | -0.4633 | |
| 342 | S | A | -0.6217 | |
| 343 | P | A | -0.8172 | |
| 344 | P | A | -0.6432 | |
| 345 | S | A | -0.8337 | |
| 346 | G | A | -0.6365 | |
| 347 | H | A | -0.7043 | |
| 348 | I | A | 0.8583 | |
| 349 | D | A | -0.5129 | |
| 350 | V | A | 0.6338 | |
| 351 | Q | A | -0.6522 | |
| 352 | T | A | -0.7609 | |
| 353 | H | A | -0.8925 | |
| 354 | L | A | 0.3031 | |
| 355 | A | A | -0.7038 | |
| 356 | E | A | -2.2285 | |
| 357 | E | A | -2.1343 | |
| 358 | F | A | -0.0388 | |
| 359 | N | A | -1.4899 | |
| 360 | T | A | -1.3658 | |
| 361 | R | A | -1.0759 | |
| 362 | L | A | 1.1051 | |
| 363 | A | A | 1.4408 | |
| 364 | V | A | 2.1321 | |
| 365 | C | A | 1.2761 | |
| 366 | G | A | -0.4022 | |
| 367 | N | A | -1.4723 | |
| 368 | P | A | -1.0459 | |
| 369 | A | A | -0.4102 | |
| 370 | T | A | -0.4352 | |
| 371 | S | A | -0.9320 | |
| 372 | Q | A | -1.1309 | |
| 373 | P | A | -0.0325 | |
| 374 | V | A | 1.3522 | |
| 375 | T | A | 0.6195 | |
| 376 | S | A | -0.2195 | |
| 377 | S | A | -1.2374 | |
| 378 | N | A | -1.9516 | |
| 379 | H | A | -1.8027 | |
| 380 | S | A | -1.4486 | |
| 381 | S | A | -1.5072 | |
| 382 | R | A | -2.3568 | |
| 383 | G | A | -1.8491 | |
| 384 | G | A | -0.8807 | |
| 385 | S | A | -0.0845 | |
| 386 | L | A | 0.7066 | |
| 387 | Q | A | -0.3256 | |
| 388 | T | A | 0.4897 | |
| 389 | C | A | 1.8360 | |
| 390 | I | A | 2.8993 | |
| 391 | F | A | 1.8390 | |
| 392 | E | A | -1.5692 | |
| 393 | E | A | -2.9861 | |
| 394 | Q | A | -2.4758 | |
| 395 | P | A | -0.9431 | |
| 396 | T | A | 0.2648 | |
| 397 | L | A | 1.8345 | |
| 398 | P | A | 1.9304 | |
| 399 | V | A | 3.1096 | |
| 400 | L | A | 3.1642 | |
| 401 | L | A | 2.4794 | |
| 402 | P | A | 0.8725 | |
| 403 | T | A | -0.0633 | |
| 404 | S | A | -0.3478 | |
| 405 | S | A | -0.8517 | |
| 406 | G | A | -0.7449 | |
| 407 | L | A | 0.0000 | |
| 408 | P | A | 0.1372 | |
| 409 | P | A | 0.2665 | |
| 410 | G | A | -1.0022 | |
| 411 | W | A | -1.3727 | |
| 412 | E | A | -1.8374 | |
| 413 | E | A | -1.9742 | |
| 414 | K | A | -2.2257 | |
| 415 | Q | A | -3.0866 | |
| 416 | D | A | -3.0783 | |
| 417 | D | A | -3.4319 | |
| 418 | R | A | -3.5729 | |
| 419 | G | A | -2.9715 | |
| 420 | R | A | -2.5622 | |
| 421 | S | A | -1.7506 | |
| 422 | Y | A | -0.9405 | |
| 423 | Y | A | 0.0000 | |
| 424 | V | A | -1.1908 | |
| 425 | D | A | 0.0000 | |
| 426 | H | A | -2.0803 | |
| 427 | N | A | -2.1764 | |
| 428 | S | A | -1.8085 | |
| 429 | K | A | -2.3996 | |
| 430 | T | A | -1.2362 | |
| 431 | T | A | -0.5049 | |
| 432 | T | A | 0.2670 | |
| 433 | W | A | 0.4764 | |
| 434 | S | A | -0.1442 | |
| 435 | K | A | -1.1290 | |
| 436 | P | A | -0.8236 | |
| 437 | T | A | -0.6009 | |
| 438 | M | A | -0.2702 | |
| 439 | Q | A | -2.0404 | |
| 440 | D | A | -3.3546 | |
| 441 | D | A | -3.4822 | |
| 442 | P | A | -2.9876 | |
| 443 | R | A | -3.2109 | |
| 444 | S | A | -1.9843 | |
| 445 | K | A | -1.3612 | |
| 446 | I | A | 0.9238 | |
| 447 | P | A | 0.0874 | |
| 448 | A | A | -0.1365 | |
| 449 | H | A | -0.4327 | |
| 450 | L | A | 0.1030 | |
| 451 | R | A | -1.8723 | |
| 452 | G | A | -2.1104 | |
| 453 | K | A | -2.7459 | |
| 454 | T | A | -2.0698 | |
| 455 | D | A | -3.0720 | |
| 456 | S | A | -2.0693 | |
| 457 | N | A | -2.7082 | |
| 458 | D | A | -2.5081 | |
| 459 | L | A | -0.5501 | |
| 460 | G | A | -0.6769 | |
| 461 | P | A | -0.3154 | |
| 462 | L | A | -0.0180 | |
| 463 | P | A | 0.0000 | |
| 464 | P | A | -0.5820 | |
| 465 | G | A | -0.7555 | |
| 466 | W | A | -0.8465 | |
| 467 | E | A | -1.3040 | |
| 468 | E | A | -1.5301 | |
| 469 | R | A | -2.0855 | |
| 470 | T | A | -1.8206 | |
| 471 | H | A | -2.0544 | |
| 472 | T | A | -1.7875 | |
| 473 | D | A | -2.6402 | |
| 474 | G | A | -2.2810 | |
| 475 | R | A | -2.2477 | |
| 476 | V | A | -1.1018 | |
| 477 | F | A | -0.9312 | |
| 478 | F | A | 0.0000 | |
| 479 | I | A | -1.2384 | |
| 480 | N | A | 0.0000 | |
| 481 | H | A | -1.3871 | |
| 482 | N | A | -1.1965 | |
| 483 | I | A | 0.2113 | |
| 484 | K | A | -1.6645 | |
| 485 | K | A | -1.3454 | |
| 486 | T | A | -1.0010 | |
| 487 | Q | A | -0.4690 | |
| 488 | W | A | -0.5939 | |
| 489 | E | A | -1.4265 | |
| 490 | D | A | -0.7574 | |
| 491 | P | A | 0.0000 | |
| 492 | R | A | 0.3003 | |
| 493 | L | A | 0.6795 | |
| 494 | Q | A | -0.7986 | |
| 495 | N | A | 0.1966 | |
| 496 | V | A | 1.8132 | |
| 497 | A | A | 1.3441 | |
| 498 | I | A | 2.0658 | |
| 499 | T | A | 1.1780 | |
| 500 | G | A | 0.3655 | |
| 501 | P | A | 0.1591 | |
| 502 | A | A | 0.6974 | |
| 503 | V | A | 1.3491 | |
| 504 | P | A | 0.5545 | |
| 505 | Y | A | 0.8292 | |
| 506 | S | A | -0.8373 | |
| 507 | R | A | -2.3638 | |
| 508 | D | A | -2.2482 | |
| 509 | Y | A | 0.0000 | |
| 510 | K | A | -3.5434 | |
| 511 | R | A | -3.7871 | |
| 512 | K | A | -2.4862 | |
| 513 | Y | A | -2.3336 | |
| 514 | E | A | -3.5982 | |
| 515 | F | A | -2.1235 | |
| 516 | F | A | 0.0000 | |
| 517 | R | A | -3.3719 | |
| 518 | R | A | -3.7834 | |
| 519 | K | A | -3.3216 | |
| 520 | L | A | -2.8623 | |
| 521 | K | A | -3.6247 | |
| 522 | K | A | -3.4757 | |
| 523 | Q | A | -2.2981 | |
| 524 | T | A | -1.8991 | |
| 525 | D | A | -2.2363 | |
| 526 | I | A | -1.7619 | |
| 527 | P | A | -1.5510 | |
| 528 | N | A | -2.2989 | |
| 529 | K | A | -2.0437 | |
| 530 | F | A | 0.0000 | |
| 531 | E | A | -1.9223 | |
| 532 | M | A | 0.0000 | |
| 533 | K | A | -3.1421 | |
| 534 | L | A | 0.0000 | |
| 535 | R | A | -3.1713 | |
| 536 | R | A | -2.2230 | |
| 537 | A | A | -1.0731 | |
| 538 | N | A | -1.3275 | |
| 539 | I | A | 0.0000 | |
| 540 | L | A | 0.0000 | |
| 541 | E | A | -1.2399 | |
| 542 | D | A | -1.5744 | |
| 543 | S | A | 0.0000 | |
| 544 | Y | A | -0.8049 | |
| 545 | R | A | -1.3849 | |
| 546 | R | A | -1.6998 | |
| 547 | I | A | 0.0000 | |
| 548 | M | A | -1.0144 | |
| 549 | G | A | -1.4429 | |
| 550 | V | A | 0.0000 | |
| 551 | K | A | -2.2892 | |
| 552 | R | A | -2.0468 | |
| 553 | A | A | -1.3093 | |
| 554 | D | A | -1.4067 | |
| 555 | L | A | -1.0550 | |
| 556 | L | A | 0.0000 | |
| 557 | K | A | -1.1859 | |
| 558 | A | A | 0.0000 | |
| 559 | R | A | -2.4873 | |
| 560 | L | A | 0.0000 | |
| 561 | W | A | -1.4155 | |
| 562 | I | A | 0.0000 | |
| 563 | E | A | -2.8514 | |
| 564 | F | A | 0.0000 | |
| 565 | D | A | -3.8558 | |
| 566 | G | A | -2.7844 | |
| 567 | E | A | -2.9835 | |
| 568 | K | A | -2.7251 | |
| 569 | G | A | -1.6089 | |
| 570 | L | A | -0.0007 | |
| 571 | D | A | -1.2844 | |
| 572 | Y | A | -0.9615 | |
| 573 | G | A | -1.3443 | |
| 574 | G | A | -1.3676 | |
| 575 | V | A | -0.9859 | |
| 576 | A | A | 0.0000 | |
| 577 | R | A | -1.8113 | |
| 578 | E | A | -0.9913 | |
| 579 | W | A | 0.0000 | |
| 580 | F | A | 0.0000 | |
| 581 | F | A | 0.0897 | |
| 582 | L | A | -0.4131 | |
| 583 | I | A | 0.0000 | |
| 584 | S | A | 0.0000 | |
| 585 | K | A | -1.5508 | |
| 586 | E | A | -1.0531 | |
| 587 | M | A | 0.0000 | |
| 588 | F | A | 0.0000 | |
| 589 | N | A | -0.7620 | |
| 590 | P | A | -0.2309 | |
| 591 | Y | A | 1.0719 | |
| 592 | Y | A | 0.5734 | |
| 593 | G | A | 0.2167 | |
| 594 | L | A | 0.0000 | |
| 595 | F | A | 0.0000 | |
| 596 | E | A | -1.4239 | |
| 597 | Y | A | -0.5923 | |
| 598 | S | A | -0.4150 | |
| 599 | A | A | -0.5653 | |
| 600 | T | A | -0.6184 | |
| 601 | D | A | -0.6701 | |
| 602 | N | A | -0.9708 | |
| 603 | Y | A | -0.2778 | |
| 604 | T | A | 0.0000 | |
| 605 | L | A | 0.0000 | |
| 606 | Q | A | -0.5655 | |
| 607 | I | A | 0.0000 | |
| 608 | N | A | -0.7581 | |
| 609 | P | A | -1.0840 | |
| 610 | N | A | -0.3973 | |
| 611 | S | A | 0.0000 | |
| 612 | G | A | -0.7636 | |
| 613 | L | A | 0.7619 | |
| 614 | C | A | 0.4697 | |
| 615 | N | A | -1.1863 | |
| 616 | E | A | -2.3455 | |
| 617 | D | A | -2.2966 | |
| 618 | H | A | -1.3709 | |
| 619 | L | A | -0.9643 | |
| 620 | S | A | -0.6953 | |
| 621 | Y | A | -0.4754 | |
| 622 | F | A | 0.0000 | |
| 623 | K | A | -0.9309 | |
| 624 | F | A | 0.0000 | |
| 625 | I | A | 0.0000 | |
| 626 | G | A | 0.0000 | |
| 627 | R | A | 0.0000 | |
| 628 | V | A | 0.0000 | |
| 629 | A | A | 0.0000 | |
| 630 | G | A | 0.0000 | |
| 631 | M | A | 0.0000 | |
| 632 | A | A | 0.0000 | |
| 633 | V | A | 0.0000 | |
| 634 | Y | A | 0.0000 | |
| 635 | H | A | -0.8931 | |
| 636 | G | A | -0.6076 | |
| 637 | K | A | -0.3822 | |
| 638 | L | A | 0.6258 | |
| 639 | L | A | 0.0000 | |
| 640 | D | A | -0.1503 | |
| 641 | G | A | 0.0000 | |
| 642 | F | A | 0.0000 | |
| 643 | F | A | 0.0000 | |
| 644 | I | A | 0.0000 | |
| 645 | R | A | -0.2802 | |
| 646 | P | A | 0.0000 | |
| 647 | F | A | 0.0000 | |
| 648 | Y | A | 0.0000 | |
| 649 | K | A | -0.4230 | |
| 650 | M | A | -0.4033 | |
| 651 | M | A | 0.0000 | |
| 652 | L | A | 0.0000 | |
| 653 | Q | A | -1.4281 | |
| 654 | K | A | -0.6434 | |
| 655 | L | A | 0.9372 | |
| 656 | I | A | 0.0000 | |
| 657 | T | A | -0.0650 | |
| 658 | L | A | -0.4695 | |
| 659 | H | A | -1.2422 | |
| 660 | D | A | 0.0000 | |
| 661 | M | A | 0.0000 | |
| 662 | E | A | 0.0000 | |
| 663 | S | A | -0.2590 | |
| 664 | V | A | 0.0000 | |
| 665 | D | A | -0.4252 | |
| 666 | S | A | -0.6536 | |
| 667 | E | A | -1.2154 | |
| 668 | Y | A | -0.1791 | |
| 669 | Y | A | -0.5953 | |
| 670 | S | A | -0.7421 | |
| 671 | S | A | -0.3077 | |
| 672 | L | A | 0.0000 | |
| 673 | R | A | -1.5681 | |
| 674 | W | A | -0.8941 | |
| 675 | I | A | 0.0000 | |
| 676 | L | A | -1.6375 | |
| 677 | E | A | -2.3964 | |
| 678 | N | A | -2.1275 | |
| 679 | D | A | -2.5023 | |
| 680 | P | A | 0.0000 | |
| 681 | T | A | -1.8717 | |
| 682 | E | A | -2.1630 | |
| 683 | L | A | -0.9449 | |
| 684 | D | A | -1.7133 | |
| 685 | L | A | -0.4485 | |
| 686 | R | A | -0.7870 | |
| 687 | F | A | 0.0000 | |
| 688 | I | A | -1.2619 | |
| 689 | I | A | -1.6472 | |
| 690 | D | A | -3.3920 | |
| 691 | E | A | -2.7619 | |
| 692 | E | A | -2.6245 | |
| 693 | L | A | -0.7325 | |
| 694 | F | A | 1.0222 | |
| 695 | G | A | -0.6755 | |
| 696 | Q | A | -1.9254 | |
| 697 | T | A | -2.4939 | |
| 698 | H | A | -3.0573 | |
| 699 | Q | A | -3.2541 | |
| 700 | H | A | -2.4563 | |
| 701 | E | A | -2.1331 | |
| 702 | L | A | -0.9027 | |
| 703 | K | A | -1.0137 | |
| 704 | T | A | -0.7978 | |
| 705 | G | A | -1.0825 | |
| 706 | G | A | 0.0000 | |
| 707 | S | A | -1.4238 | |
| 708 | E | A | -1.7251 | |
| 709 | I | A | -0.3776 | |
| 710 | V | A | 0.1750 | |
| 711 | V | A | 0.0000 | |
| 712 | T | A | -1.7594 | |
| 713 | N | A | -2.8248 | |
| 714 | K | A | -2.9577 | |
| 715 | N | A | -2.1654 | |
| 716 | K | A | -2.3577 | |
| 717 | K | A | -2.5239 | |
| 718 | E | A | -2.0648 | |
| 719 | Y | A | 0.0000 | |
| 720 | I | A | 0.0000 | |
| 721 | Y | A | 0.0631 | |
| 722 | L | A | -0.2684 | |
| 723 | V | A | 0.0000 | |
| 724 | I | A | 0.0000 | |
| 725 | Q | A | -0.0513 | |
| 726 | W | A | 0.0000 | |
| 727 | R | A | -0.4329 | |
| 728 | F | A | 0.0000 | |
| 729 | V | A | -0.8373 | |
| 730 | N | A | -1.7635 | |
| 731 | R | A | -1.5718 | |
| 732 | I | A | 0.0000 | |
| 733 | Q | A | -2.3221 | |
| 734 | K | A | -2.4196 | |
| 735 | Q | A | 0.0000 | |
| 736 | M | A | 0.0000 | |
| 737 | A | A | -1.5436 | |
| 738 | A | A | 0.0000 | |
| 739 | F | A | 0.0000 | |
| 740 | K | A | -1.6399 | |
| 741 | E | A | -2.2779 | |
| 742 | G | A | 0.0000 | |
| 743 | F | A | 0.0000 | |
| 744 | F | A | -1.2592 | |
| 745 | E | A | -1.7315 | |
| 746 | L | A | 0.0000 | |
| 747 | I | A | 0.0000 | |
| 748 | P | A | -1.3770 | |
| 749 | Q | A | -1.9996 | |
| 750 | D | A | -2.4843 | |
| 751 | L | A | -1.5777 | |
| 752 | I | A | 0.0000 | |
| 753 | K | A | -2.4594 | |
| 754 | I | A | -0.6597 | |
| 755 | F | A | 0.0000 | |
| 756 | D | A | -0.7636 | |
| 757 | E | A | 0.0000 | |
| 758 | N | A | -0.4028 | |
| 759 | E | A | 0.0000 | |
| 760 | L | A | 0.0000 | |
| 761 | E | A | 0.0000 | |
| 762 | L | A | 0.0000 | |
| 763 | L | A | 0.0000 | |
| 764 | M | A | 0.0000 | |
| 765 | C | A | 0.0000 | |
| 766 | G | A | 0.0000 | |
| 767 | L | A | 0.0707 | |
| 768 | G | A | -1.1155 | |
| 769 | D | A | -2.2693 | |
| 770 | V | A | 0.0000 | |
| 771 | D | A | -2.8760 | |
| 772 | V | A | 0.0000 | |
| 773 | N | A | -2.9197 | |
| 774 | D | A | -2.7741 | |
| 775 | W | A | 0.0000 | |
| 776 | R | A | -3.1806 | |
| 777 | E | A | -3.2094 | |
| 778 | H | A | -2.3465 | |
| 779 | T | A | 0.0000 | |
| 780 | K | A | -2.3249 | |
| 781 | Y | A | -1.4157 | |
| 782 | K | A | -2.0820 | |
| 783 | N | A | -1.9783 | |
| 784 | G | A | -1.4352 | |
| 785 | Y | A | 0.0000 | |
| 786 | S | A | -1.3078 | |
| 787 | M | A | -1.0689 | |
| 788 | N | A | -1.6486 | |
| 789 | H | A | -1.5479 | |
| 790 | Q | A | -1.9480 | |
| 791 | V | A | 0.0000 | |
| 792 | I | A | 0.0000 | |
| 793 | H | A | -1.7685 | |
| 794 | W | A | -1.0780 | |
| 795 | F | A | 0.0000 | |
| 796 | W | A | 0.0000 | |
| 797 | K | A | -0.7177 | |
| 798 | A | A | 0.0000 | |
| 799 | V | A | 0.0000 | |
| 800 | W | A | 0.0564 | |
| 801 | M | A | 0.4260 | |
| 802 | M | A | 0.0000 | |
| 803 | D | A | -1.6123 | |
| 804 | S | A | -1.4662 | |
| 805 | E | A | 0.0000 | |
| 806 | K | A | -0.9980 | |
| 807 | R | A | -1.1143 | |
| 808 | I | A | 0.0000 | |
| 809 | R | A | -0.3608 | |
| 810 | L | A | 0.0000 | |
| 811 | L | A | 0.0000 | |
| 812 | Q | A | 0.0000 | |
| 813 | F | A | -0.1046 | |
| 814 | V | A | 0.0000 | |
| 815 | T | A | 0.0000 | |
| 816 | G | A | -0.1998 | |
| 817 | T | A | 0.0000 | |
| 818 | S | A | 0.0000 | |
| 819 | R | A | -0.6827 | |
| 820 | V | A | -0.6071 | |
| 821 | P | A | -0.1934 | |
| 822 | M | A | 0.2548 | |
| 823 | N | A | -0.9821 | |
| 824 | G | A | -0.9651 | |
| 825 | F | A | 0.0000 | |
| 826 | A | A | -0.9793 | |
| 827 | E | A | -0.9837 | |
| 828 | L | A | 0.0000 | |
| 829 | Y | A | -0.3591 | |
| 830 | G | A | 0.0000 | |
| 831 | S | A | -0.6992 | |
| 832 | N | A | -1.3494 | |
| 833 | G | A | -0.9639 | |
| 834 | P | A | -0.7138 | |
| 835 | Q | A | -0.7186 | |
| 836 | S | A | -0.6587 | |
| 837 | F | A | 0.0000 | |
| 838 | T | A | 0.0000 | |
| 839 | V | A | 0.0000 | |
| 840 | E | A | 0.0000 | |
| 841 | Q | A | -1.0163 | |
| 842 | W | A | -0.5807 | |
| 843 | G | A | -0.9643 | |
| 844 | T | A | -0.8929 | |
| 845 | P | A | -1.6231 | |
| 846 | D | A | -2.3165 | |
| 847 | K | A | -1.4142 | |
| 848 | L | A | -0.6950 | |
| 849 | P | A | 0.0000 | |
| 850 | R | A | -0.3273 | |
| 851 | A | A | -0.2970 | |
| 852 | H | A | -0.0646 | |
| 853 | T | A | 0.0292 | |
| 854 | C | A | 0.0000 | |
| 855 | F | A | 0.6353 | |
| 856 | N | A | 0.0000 | |
| 857 | R | A | -0.3563 | |
| 858 | L | A | 0.0000 | |
| 859 | D | A | 0.0000 | |
| 860 | L | A | 0.0000 | |
| 861 | P | A | 0.0000 | |
| 862 | P | A | -1.0859 | |
| 863 | Y | A | 0.0000 | |
| 864 | E | A | -2.4758 | |
| 865 | S | A | -1.6072 | |
| 866 | F | A | -1.6873 | |
| 867 | D | A | -2.5589 | |
| 868 | E | A | -2.4502 | |
| 869 | L | A | 0.0000 | |
| 870 | W | A | -1.3855 | |
| 871 | D | A | -2.2670 | |
| 872 | K | A | -1.4799 | |
| 873 | L | A | 0.0000 | |
| 874 | Q | A | 0.0000 | |
| 875 | M | A | -0.0302 | |
| 876 | A | A | 0.0000 | |
| 877 | I | A | 0.0000 | |
| 878 | E | A | -0.2568 | |
| 879 | N | A | -0.2386 | |
| 880 | T | A | -0.5856 | |
| 881 | Q | A | -1.4340 | |
| 882 | G | A | -1.0647 | |
| 883 | F | A | 0.2222 | |
| 884 | D | A | -1.5155 | |
| 885 | G | A | -0.6967 | |
| 886 | V | A | 0.1804 | |
| 887 | D | A | -1.4987 |
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 | -0.5022 | 6.06 | View | CSV | PDB |
| 4.5 | -0.6004 | 5.9042 | View | CSV | PDB |
| 5.0 | -0.7232 | 5.6785 | View | CSV | PDB |
| 5.5 | -0.8497 | 5.4193 | View | CSV | PDB |
| 6.0 | -0.9591 | 5.2911 | View | CSV | PDB |
| 6.5 | -1.0384 | 5.2172 | View | CSV | PDB |
| 7.0 | -1.0871 | 5.1723 | View | CSV | PDB |
| 7.5 | -1.114 | 5.1521 | View | CSV | PDB |
| 8.0 | -1.1275 | 5.1447 | View | CSV | PDB |
| 8.5 | -1.1294 | 5.1423 | View | CSV | PDB |
| 9.0 | -1.1177 | 5.1415 | 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