| Chain sequence(s) | MGLQTTKWPGRGAFILKFWLIISLGLYLQVSKLLACPSVCRCDRNFVYCNERSLTSVPLGIPEGVTVLYLHNNQINNAGFPAELHNVQSVHTVYLYGNQLDEFPMNLPKNVRVLHLQENNIQTISRAALAQLLKLEELHLDDNSISTVGVEDGAFREAISLKLLFLSKNHLSSVPVGLPVDLQELRVDENRIAVISDMAFQNLTSLERLIVDGNLLTNKGIAEGTFSHLTKLKEFSIVRNSLSHPPPDLPGTHLIRLYLQDNQINHIPLTAFANLRKLERLDISNNQLRMLTQGVFDHLSNLKQLTARNNPWFCDCSIKWVTEWLKYIPSSLNVRGFMCQGPEQVRGMAVRELNMNLLSCPTTTPGLPVFTPAPSTVSPTTQSPTLSVPSPSRGSVPPAPTPSKLPTIPDWDGRERVTPPISERIQLSIHFVNDTSIQVSWLSLFTVMAYKLTWVKMGHSLVGGIVQERIVSGEKQHLSLVNLEPRSTYRICLVPLDAFNYRTVEDTICSEATTHASYLNNGSNTASSHEQTTSHSMGSPFLLAGLIGGAVIFVLVVLLSVFCWHMHKKGRYTSQKWKYNRGRRKDDYCEAGTKKDNSILEMTETSFQIVSLNNDQLLKGDFRLQPIYTPNGGINYTDCHIPNNMRYCNSSVPDLEHCHT 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 (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:14:15)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/cd54dd7565c3b1/tmp/folded.pdb (00:14:15)
[INFO] Main: Simulation completed successfully. (00:24:58)
|
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 | 1.1552 | |
| 2 | G | A | 0.5092 | |
| 3 | L | A | 0.9333 | |
| 4 | Q | A | -0.8051 | |
| 5 | T | A | -0.6993 | |
| 6 | T | A | -0.7830 | |
| 7 | K | A | -1.4427 | |
| 8 | W | A | -0.2360 | |
| 9 | P | A | -1.0165 | |
| 10 | G | A | -1.0833 | |
| 11 | R | A | -1.2794 | |
| 12 | G | A | -0.4002 | |
| 13 | A | A | 0.5824 | |
| 14 | F | A | 2.0392 | |
| 15 | I | A | 2.3336 | |
| 16 | L | A | 2.8940 | |
| 17 | K | A | 2.2058 | |
| 18 | F | A | 4.0144 | |
| 19 | W | A | 4.2710 | |
| 20 | L | A | 4.6282 | |
| 21 | I | A | 4.8152 | |
| 22 | I | A | 4.6451 | |
| 23 | S | A | 3.6537 | |
| 24 | L | A | 4.3508 | |
| 25 | G | A | 3.3759 | |
| 26 | L | A | 3.5480 | |
| 27 | Y | A | 3.7309 | |
| 28 | L | A | 2.7682 | |
| 29 | Q | A | 1.4746 | |
| 30 | V | A | 2.4696 | |
| 31 | S | A | 1.6572 | |
| 32 | K | A | 0.3507 | |
| 33 | L | A | 1.7207 | |
| 34 | L | A | 1.5840 | |
| 35 | A | A | 0.8395 | |
| 36 | C | A | 0.4636 | |
| 37 | P | A | 0.0000 | |
| 38 | S | A | 0.1645 | |
| 39 | V | A | 0.6566 | |
| 40 | C | A | -0.4454 | |
| 41 | R | A | -1.5022 | |
| 42 | C | A | -1.4053 | |
| 43 | D | A | -2.6635 | |
| 44 | R | A | -2.7210 | |
| 45 | N | A | -2.2440 | |
| 46 | F | A | -0.8935 | |
| 47 | V | A | 0.0000 | |
| 48 | Y | A | -0.4550 | |
| 49 | C | A | 0.0000 | |
| 50 | N | A | -1.5344 | |
| 51 | E | A | -2.6305 | |
| 52 | R | A | -1.7163 | |
| 53 | S | A | -1.4292 | |
| 54 | L | A | -0.8716 | |
| 55 | T | A | -0.7679 | |
| 56 | S | A | -0.2507 | |
| 57 | V | A | 0.0000 | |
| 58 | P | A | 0.8329 | |
| 59 | L | A | 1.1747 | |
| 60 | G | A | -0.0440 | |
| 61 | I | A | -0.1904 | |
| 62 | P | A | -0.4306 | |
| 63 | E | A | -2.3674 | |
| 64 | G | A | -1.5378 | |
| 65 | V | A | 0.0000 | |
| 66 | T | A | -0.9903 | |
| 67 | V | A | 0.2057 | |
| 68 | L | A | 0.0000 | |
| 69 | Y | A | 0.2517 | |
| 70 | L | A | 0.0000 | |
| 71 | H | A | 0.0000 | |
| 72 | N | A | -2.1377 | |
| 73 | N | A | 0.0000 | |
| 74 | Q | A | -1.7578 | |
| 75 | I | A | 0.0000 | |
| 76 | N | A | -1.7747 | |
| 77 | N | A | -1.1823 | |
| 78 | A | A | -0.2240 | |
| 79 | G | A | 0.0000 | |
| 80 | F | A | 0.0000 | |
| 81 | P | A | -0.3406 | |
| 82 | A | A | -0.9792 | |
| 83 | E | A | -2.0811 | |
| 84 | L | A | 0.0000 | |
| 85 | H | A | -2.1245 | |
| 86 | N | A | -2.9119 | |
| 87 | V | A | 0.0000 | |
| 88 | Q | A | -2.5626 | |
| 89 | S | A | -1.8374 | |
| 90 | V | A | 0.0000 | |
| 91 | H | A | -1.3587 | |
| 92 | T | A | -0.2299 | |
| 93 | V | A | 0.0000 | |
| 94 | Y | A | 0.3232 | |
| 95 | L | A | 0.0000 | |
| 96 | Y | A | -0.9012 | |
| 97 | G | A | -1.8225 | |
| 98 | N | A | 0.0000 | |
| 99 | Q | A | -2.3875 | |
| 100 | L | A | 0.0000 | |
| 101 | D | A | -2.7662 | |
| 102 | E | A | -2.5931 | |
| 103 | F | A | 0.0000 | |
| 104 | P | A | 0.0000 | |
| 105 | M | A | 0.0059 | |
| 106 | N | A | -0.9165 | |
| 107 | L | A | 0.0000 | |
| 108 | P | A | 0.0000 | |
| 109 | K | A | -2.4641 | |
| 110 | N | A | -1.9789 | |
| 111 | V | A | 0.0000 | |
| 112 | R | A | -1.8566 | |
| 113 | V | A | -0.6420 | |
| 114 | L | A | 0.0000 | |
| 115 | H | A | -0.2492 | |
| 116 | L | A | 0.0000 | |
| 117 | Q | A | -1.7186 | |
| 118 | E | A | -2.9434 | |
| 119 | N | A | -2.7117 | |
| 120 | N | A | -2.7062 | |
| 121 | I | A | 0.0000 | |
| 122 | Q | A | -1.7466 | |
| 123 | T | A | -1.2235 | |
| 124 | I | A | 0.0000 | |
| 125 | S | A | -1.4747 | |
| 126 | R | A | -2.3080 | |
| 127 | A | A | -0.7893 | |
| 128 | A | A | 0.0000 | |
| 129 | L | A | 0.0000 | |
| 130 | A | A | -0.6930 | |
| 131 | Q | A | -0.8512 | |
| 132 | L | A | 0.0000 | |
| 133 | L | A | 0.2372 | |
| 134 | K | A | -1.3434 | |
| 135 | L | A | 0.0000 | |
| 136 | E | A | -1.1700 | |
| 137 | E | A | -0.9648 | |
| 138 | L | A | 0.0000 | |
| 139 | H | A | -0.5926 | |
| 140 | L | A | 0.0000 | |
| 141 | D | A | -1.7984 | |
| 142 | D | A | -2.7471 | |
| 143 | N | A | 0.0000 | |
| 144 | S | A | -1.9234 | |
| 145 | I | A | 0.0000 | |
| 146 | S | A | -0.3463 | |
| 147 | T | A | -0.0062 | |
| 148 | V | A | 1.0493 | |
| 149 | G | A | -0.2559 | |
| 150 | V | A | 0.0000 | |
| 151 | E | A | -1.7873 | |
| 152 | D | A | -2.4044 | |
| 153 | G | A | -2.1445 | |
| 154 | A | A | 0.0000 | |
| 155 | F | A | 0.0000 | |
| 156 | R | A | -2.0750 | |
| 157 | E | A | -1.2749 | |
| 158 | A | A | 0.0000 | |
| 159 | I | A | 1.0155 | |
| 160 | S | A | -0.2895 | |
| 161 | L | A | 0.0000 | |
| 162 | K | A | -1.1733 | |
| 163 | L | A | -0.7598 | |
| 164 | L | A | 0.0000 | |
| 165 | F | A | 0.0000 | |
| 166 | L | A | 0.0000 | |
| 167 | S | A | 0.0000 | |
| 168 | K | A | -2.6263 | |
| 169 | N | A | 0.0000 | |
| 170 | H | A | -1.8899 | |
| 171 | L | A | 0.0000 | |
| 172 | S | A | -0.3609 | |
| 173 | S | A | 0.0431 | |
| 174 | V | A | 0.0000 | |
| 175 | P | A | 0.0000 | |
| 176 | V | A | -0.4170 | |
| 177 | G | A | -1.0259 | |
| 178 | L | A | 0.0000 | |
| 179 | P | A | 0.0000 | |
| 180 | V | A | -0.1757 | |
| 181 | D | A | -1.4401 | |
| 182 | L | A | 0.0000 | |
| 183 | Q | A | -1.4451 | |
| 184 | E | A | -1.2593 | |
| 185 | L | A | 0.0000 | |
| 186 | R | A | -0.9532 | |
| 187 | V | A | 0.0000 | |
| 188 | D | A | 0.0000 | |
| 189 | E | A | -2.0143 | |
| 190 | N | A | 0.0000 | |
| 191 | R | A | -2.1423 | |
| 192 | I | A | 0.0000 | |
| 193 | A | A | -0.0863 | |
| 194 | V | A | 0.1946 | |
| 195 | I | A | 0.0000 | |
| 196 | S | A | -0.6606 | |
| 197 | D | A | -2.1051 | |
| 198 | M | A | -0.2981 | |
| 199 | A | A | 0.0000 | |
| 200 | F | A | 0.0000 | |
| 201 | Q | A | -1.7362 | |
| 202 | N | A | -1.7102 | |
| 203 | L | A | 0.0000 | |
| 204 | T | A | -1.3486 | |
| 205 | S | A | -1.3767 | |
| 206 | L | A | 0.0000 | |
| 207 | E | A | -1.9019 | |
| 208 | R | A | -1.7050 | |
| 209 | L | A | 0.0000 | |
| 210 | I | A | 0.0000 | |
| 211 | V | A | 0.0000 | |
| 212 | D | A | -0.8721 | |
| 213 | G | A | -1.3952 | |
| 214 | N | A | 0.0000 | |
| 215 | L | A | -0.3753 | |
| 216 | L | A | 0.0000 | |
| 217 | T | A | -0.5559 | |
| 218 | N | A | -1.1388 | |
| 219 | K | A | -1.6937 | |
| 220 | G | A | -0.6249 | |
| 221 | I | A | -0.9423 | |
| 222 | A | A | -1.6031 | |
| 223 | E | A | -3.1305 | |
| 224 | G | A | -2.1688 | |
| 225 | T | A | 0.0000 | |
| 226 | F | A | 0.0000 | |
| 227 | S | A | -1.7583 | |
| 228 | H | A | -2.0972 | |
| 229 | L | A | 0.0000 | |
| 230 | T | A | -1.2024 | |
| 231 | K | A | -1.9539 | |
| 232 | L | A | 0.0000 | |
| 233 | K | A | -1.8220 | |
| 234 | E | A | -1.3479 | |
| 235 | F | A | 0.0000 | |
| 236 | S | A | 0.0000 | |
| 237 | I | A | 0.0000 | |
| 238 | V | A | -0.9512 | |
| 239 | R | A | -2.0030 | |
| 240 | N | A | 0.0000 | |
| 241 | S | A | -0.4485 | |
| 242 | L | A | 0.0000 | |
| 243 | S | A | -1.2185 | |
| 244 | H | A | -0.9571 | |
| 245 | P | A | 0.0000 | |
| 246 | P | A | 0.0000 | |
| 247 | P | A | -1.5360 | |
| 248 | D | A | -2.5684 | |
| 249 | L | A | 0.0000 | |
| 250 | P | A | 0.0000 | |
| 251 | G | A | -1.7996 | |
| 252 | T | A | -1.3648 | |
| 253 | H | A | -1.7180 | |
| 254 | L | A | 0.0000 | |
| 255 | I | A | -1.4145 | |
| 256 | R | A | -1.4278 | |
| 257 | L | A | 0.0000 | |
| 258 | Y | A | -0.4322 | |
| 259 | L | A | 0.0000 | |
| 260 | Q | A | -1.5336 | |
| 261 | D | A | -2.0677 | |
| 262 | N | A | 0.0000 | |
| 263 | Q | A | -1.8607 | |
| 264 | I | A | 0.0000 | |
| 265 | N | A | -2.1081 | |
| 266 | H | A | -1.4093 | |
| 267 | I | A | 0.0000 | |
| 268 | P | A | 0.4061 | |
| 269 | L | A | 0.8897 | |
| 270 | T | A | 0.0096 | |
| 271 | A | A | 0.0000 | |
| 272 | F | A | 0.0000 | |
| 273 | A | A | -1.4622 | |
| 274 | N | A | -2.7099 | |
| 275 | L | A | 0.0000 | |
| 276 | R | A | -3.6040 | |
| 277 | K | A | -3.0074 | |
| 278 | L | A | 0.0000 | |
| 279 | E | A | -2.2825 | |
| 280 | R | A | -2.1756 | |
| 281 | L | A | 0.0000 | |
| 282 | D | A | -1.1254 | |
| 283 | I | A | 0.0000 | |
| 284 | S | A | 0.0000 | |
| 285 | N | A | -2.2919 | |
| 286 | N | A | 0.0000 | |
| 287 | Q | A | -2.0518 | |
| 288 | L | A | 0.0000 | |
| 289 | R | A | -1.4545 | |
| 290 | M | A | -0.4570 | |
| 291 | L | A | 0.0000 | |
| 292 | T | A | -0.2984 | |
| 293 | Q | A | -1.3572 | |
| 294 | G | A | -1.1812 | |
| 295 | V | A | 0.0000 | |
| 296 | F | A | 0.0000 | |
| 297 | D | A | -2.6020 | |
| 298 | H | A | -2.8165 | |
| 299 | L | A | 0.0000 | |
| 300 | S | A | -2.3935 | |
| 301 | N | A | -2.4989 | |
| 302 | L | A | 0.0000 | |
| 303 | K | A | -2.4123 | |
| 304 | Q | A | -2.3985 | |
| 305 | L | A | 0.0000 | |
| 306 | T | A | -1.8685 | |
| 307 | A | A | 0.0000 | |
| 308 | R | A | -3.0241 | |
| 309 | N | A | -2.6102 | |
| 310 | N | A | 0.0000 | |
| 311 | P | A | -1.2242 | |
| 312 | W | A | 0.0000 | |
| 313 | F | A | -0.0359 | |
| 314 | C | A | 0.0000 | |
| 315 | D | A | -0.3664 | |
| 316 | C | A | -0.2108 | |
| 317 | S | A | -0.5032 | |
| 318 | I | A | 0.0000 | |
| 319 | K | A | -2.0245 | |
| 320 | W | A | -1.4791 | |
| 321 | V | A | 0.0000 | |
| 322 | T | A | 0.0000 | |
| 323 | E | A | -2.6836 | |
| 324 | W | A | -1.2637 | |
| 325 | L | A | 0.0000 | |
| 326 | K | A | -2.2344 | |
| 327 | Y | A | 0.2112 | |
| 328 | I | A | 0.0037 | |
| 329 | P | A | -0.4072 | |
| 330 | S | A | -0.5283 | |
| 331 | S | A | -1.0630 | |
| 332 | L | A | -1.6880 | |
| 333 | N | A | -2.2160 | |
| 334 | V | A | -1.7958 | |
| 335 | R | A | -2.5224 | |
| 336 | G | A | -2.0447 | |
| 337 | F | A | 0.0000 | |
| 338 | M | A | -1.2154 | |
| 339 | C | A | 0.0000 | |
| 340 | Q | A | -2.0429 | |
| 341 | G | A | -1.8238 | |
| 342 | P | A | -1.8997 | |
| 343 | E | A | -3.2037 | |
| 344 | Q | A | -2.5279 | |
| 345 | V | A | 0.0000 | |
| 346 | R | A | -3.1165 | |
| 347 | G | A | -1.7620 | |
| 348 | M | A | -1.5468 | |
| 349 | A | A | -1.5033 | |
| 350 | V | A | 0.0000 | |
| 351 | R | A | -3.6376 | |
| 352 | E | A | -3.3211 | |
| 353 | L | A | 0.0000 | |
| 354 | N | A | -1.9927 | |
| 355 | M | A | -1.2390 | |
| 356 | N | A | -0.9143 | |
| 357 | L | A | 0.2825 | |
| 358 | L | A | 0.0000 | |
| 359 | S | A | -0.1649 | |
| 360 | C | A | -0.2856 | |
| 361 | P | A | -0.2536 | |
| 362 | T | A | -0.2751 | |
| 363 | T | A | -0.3609 | |
| 364 | T | A | -0.2265 | |
| 365 | P | A | -0.1396 | |
| 366 | G | A | 0.3416 | |
| 367 | L | A | 1.9846 | |
| 368 | P | A | 1.8027 | |
| 369 | V | A | 2.9656 | |
| 370 | F | A | 2.8861 | |
| 371 | T | A | 1.2473 | |
| 372 | P | A | 0.4130 | |
| 373 | A | A | -0.0123 | |
| 374 | P | A | -0.4248 | |
| 375 | S | A | -0.0284 | |
| 376 | T | A | 0.5828 | |
| 377 | V | A | 1.5231 | |
| 378 | S | A | 0.5740 | |
| 379 | P | A | -0.1645 | |
| 380 | T | A | -0.5339 | |
| 381 | T | A | -0.8267 | |
| 382 | Q | A | -1.4325 | |
| 383 | S | A | -0.9463 | |
| 384 | P | A | -0.2887 | |
| 385 | T | A | 0.4656 | |
| 386 | L | A | 1.7584 | |
| 387 | S | A | 1.3317 | |
| 388 | V | A | 1.8439 | |
| 389 | P | A | 0.4345 | |
| 390 | S | A | -0.0792 | |
| 391 | P | A | -0.9177 | |
| 392 | S | A | -1.4402 | |
| 393 | R | A | -2.2874 | |
| 394 | G | A | -1.1783 | |
| 395 | S | A | -0.0459 | |
| 396 | V | A | 1.3859 | |
| 397 | P | A | 0.3639 | |
| 398 | P | A | -0.0033 | |
| 399 | A | A | -0.0677 | |
| 400 | P | A | -0.4314 | |
| 401 | T | A | -0.3824 | |
| 402 | P | A | -0.6716 | |
| 403 | S | A | -0.9316 | |
| 404 | K | A | -1.1781 | |
| 405 | L | A | 0.7559 | |
| 406 | P | A | 0.4829 | |
| 407 | T | A | 0.6897 | |
| 408 | I | A | 1.6881 | |
| 409 | P | A | -0.1021 | |
| 410 | D | A | -1.3948 | |
| 411 | W | A | -0.7310 | |
| 412 | D | A | -2.3675 | |
| 413 | G | A | -2.7122 | |
| 414 | R | A | -3.4243 | |
| 415 | E | A | -3.4374 | |
| 416 | R | A | -2.5000 | |
| 417 | V | A | 0.1252 | |
| 418 | T | A | -0.0250 | |
| 419 | P | A | -0.3263 | |
| 420 | P | A | -0.3686 | |
| 421 | I | A | -0.6311 | |
| 422 | S | A | -1.3629 | |
| 423 | E | A | -2.0408 | |
| 424 | R | A | -0.8030 | |
| 425 | I | A | -0.1909 | |
| 426 | Q | A | -0.9219 | |
| 427 | L | A | -0.0883 | |
| 428 | S | A | -0.3135 | |
| 429 | I | A | -0.0745 | |
| 430 | H | A | -0.0749 | |
| 431 | F | A | 0.8133 | |
| 432 | V | A | 1.3810 | |
| 433 | N | A | -0.4378 | |
| 434 | D | A | -1.3613 | |
| 435 | T | A | -1.0774 | |
| 436 | S | A | 0.0000 | |
| 437 | I | A | 0.0000 | |
| 438 | Q | A | -0.1307 | |
| 439 | V | A | 0.0000 | |
| 440 | S | A | -0.9120 | |
| 441 | W | A | 0.0000 | |
| 442 | L | A | 0.6433 | |
| 443 | S | A | 0.6708 | |
| 444 | L | A | 1.4057 | |
| 445 | F | A | 1.2376 | |
| 446 | T | A | 0.3446 | |
| 447 | V | A | 0.0000 | |
| 448 | M | A | 0.5277 | |
| 449 | A | A | 0.0000 | |
| 450 | Y | A | 0.0000 | |
| 451 | K | A | -0.7692 | |
| 452 | L | A | 0.0000 | |
| 453 | T | A | -1.0426 | |
| 454 | W | A | -0.7476 | |
| 455 | V | A | -0.2356 | |
| 456 | K | A | -1.0251 | |
| 457 | M | A | -0.6582 | |
| 458 | G | A | -0.5829 | |
| 459 | H | A | -0.6638 | |
| 460 | S | A | 0.4911 | |
| 461 | L | A | 1.7450 | |
| 462 | V | A | 2.1995 | |
| 463 | G | A | 1.0677 | |
| 464 | G | A | 1.2049 | |
| 465 | I | A | 2.2222 | |
| 466 | V | A | 1.4651 | |
| 467 | Q | A | -0.9037 | |
| 468 | E | A | -2.3087 | |
| 469 | R | A | -2.4652 | |
| 470 | I | A | -0.4253 | |
| 471 | V | A | 0.0000 | |
| 472 | S | A | -0.7302 | |
| 473 | G | A | -0.9746 | |
| 474 | E | A | -2.4485 | |
| 475 | K | A | -2.1748 | |
| 476 | Q | A | -1.8363 | |
| 477 | H | A | -1.6746 | |
| 478 | L | A | -0.7719 | |
| 479 | S | A | 0.2886 | |
| 480 | L | A | 0.0000 | |
| 481 | V | A | 0.8517 | |
| 482 | N | A | -0.9376 | |
| 483 | L | A | 0.0000 | |
| 484 | E | A | -2.7732 | |
| 485 | P | A | -2.6060 | |
| 486 | R | A | -2.7503 | |
| 487 | S | A | 0.0000 | |
| 488 | T | A | -1.7068 | |
| 489 | Y | A | 0.0000 | |
| 490 | R | A | -1.6451 | |
| 491 | I | A | 0.0000 | |
| 492 | C | A | 0.0000 | |
| 493 | L | A | 0.0000 | |
| 494 | V | A | 0.5353 | |
| 495 | P | A | 0.0000 | |
| 496 | L | A | 0.5248 | |
| 497 | D | A | 0.4418 | |
| 498 | A | A | 0.8740 | |
| 499 | F | A | 1.3931 | |
| 500 | N | A | -0.0907 | |
| 501 | Y | A | 0.8261 | |
| 502 | R | A | -0.5372 | |
| 503 | T | A | -0.1599 | |
| 504 | V | A | 0.6329 | |
| 505 | E | A | -1.1260 | |
| 506 | D | A | -0.3391 | |
| 507 | T | A | 0.1592 | |
| 508 | I | A | 0.5201 | |
| 509 | C | A | 0.1729 | |
| 510 | S | A | -0.7986 | |
| 511 | E | A | -2.1888 | |
| 512 | A | A | 0.0000 | |
| 513 | T | A | -1.5259 | |
| 514 | T | A | 0.0000 | |
| 515 | H | A | -1.7495 | |
| 516 | A | A | -1.1127 | |
| 517 | S | A | -0.3106 | |
| 518 | Y | A | 1.2095 | |
| 519 | L | A | 1.1248 | |
| 520 | N | A | -0.9109 | |
| 521 | N | A | -1.5753 | |
| 522 | G | A | -1.6612 | |
| 523 | S | A | -1.5293 | |
| 524 | N | A | -1.5033 | |
| 525 | T | A | -0.8944 | |
| 526 | A | A | -0.4135 | |
| 527 | S | A | -0.5006 | |
| 528 | S | A | -1.2220 | |
| 529 | H | A | -2.4157 | |
| 530 | E | A | -3.0271 | |
| 531 | Q | A | -2.3883 | |
| 532 | T | A | -1.2653 | |
| 533 | T | A | -0.6729 | |
| 534 | S | A | -0.8102 | |
| 535 | H | A | -1.0067 | |
| 536 | S | A | -0.3333 | |
| 537 | M | A | 0.4616 | |
| 538 | G | A | 0.1129 | |
| 539 | S | A | 0.6248 | |
| 540 | P | A | 1.2267 | |
| 541 | F | A | 2.9890 | |
| 542 | L | A | 3.5212 | |
| 543 | L | A | 3.4991 | |
| 544 | A | A | 2.4702 | |
| 545 | G | A | 2.0194 | |
| 546 | L | A | 3.2938 | |
| 547 | I | A | 3.5442 | |
| 548 | G | A | 2.3240 | |
| 549 | G | A | 2.4706 | |
| 550 | A | A | 3.5089 | |
| 551 | V | A | 4.9447 | |
| 552 | I | A | 5.4772 | |
| 553 | F | A | 5.6157 | |
| 554 | V | A | 5.6312 | |
| 555 | L | A | 5.5231 | |
| 556 | V | A | 5.6713 | |
| 557 | V | A | 4.8905 | |
| 558 | L | A | 4.7783 | |
| 559 | L | A | 4.4060 | |
| 560 | S | A | 3.5235 | |
| 561 | V | A | 3.8207 | |
| 562 | F | A | 3.9695 | |
| 563 | C | A | 2.6970 | |
| 564 | W | A | 2.1569 | |
| 565 | H | A | 0.9021 | |
| 566 | M | A | 0.5619 | |
| 567 | H | A | -0.8030 | |
| 568 | K | A | -1.4081 | |
| 569 | K | A | -2.1391 | |
| 570 | G | A | -1.9774 | |
| 571 | R | A | -2.5687 | |
| 572 | Y | A | -1.0662 | |
| 573 | T | A | -1.1546 | |
| 574 | S | A | -1.4846 | |
| 575 | Q | A | -2.0775 | |
| 576 | K | A | -1.9122 | |
| 577 | W | A | -0.6523 | |
| 578 | K | A | -1.6287 | |
| 579 | Y | A | -0.5998 | |
| 580 | N | A | -2.1516 | |
| 581 | R | A | -3.1598 | |
| 582 | G | A | -3.0594 | |
| 583 | R | A | -3.9772 | |
| 584 | R | A | -4.5127 | |
| 585 | K | A | -4.1944 | |
| 586 | D | A | -3.4548 | |
| 587 | D | A | -2.7098 | |
| 588 | Y | A | -0.4642 | |
| 589 | C | A | -0.2369 | |
| 590 | E | A | -1.4186 | |
| 591 | A | A | -0.7877 | |
| 592 | G | A | -1.9860 | |
| 593 | T | A | -2.3218 | |
| 594 | K | A | -3.2745 | |
| 595 | K | A | -3.7911 | |
| 596 | D | A | -3.7372 | |
| 597 | N | A | -2.6068 | |
| 598 | S | A | -1.0519 | |
| 599 | I | A | 0.1243 | |
| 600 | L | A | 0.3167 | |
| 601 | E | A | -0.0612 | |
| 602 | M | A | 0.3996 | |
| 603 | T | A | -0.5781 | |
| 604 | E | A | -1.5766 | |
| 605 | T | A | -0.2840 | |
| 606 | S | A | 0.1718 | |
| 607 | F | A | 0.8945 | |
| 608 | Q | A | 0.1241 | |
| 609 | I | A | 0.8949 | |
| 610 | V | A | 1.0307 | |
| 611 | S | A | 0.3091 | |
| 612 | L | A | 0.3410 | |
| 613 | N | A | -1.7112 | |
| 614 | N | A | -2.3369 | |
| 615 | D | A | -2.6631 | |
| 616 | Q | A | -1.7229 | |
| 617 | L | A | 0.4684 | |
| 618 | L | A | 0.4490 | |
| 619 | K | A | -1.1373 | |
| 620 | G | A | -1.1527 | |
| 621 | D | A | -1.5863 | |
| 622 | F | A | 0.2274 | |
| 623 | R | A | -1.0526 | |
| 624 | L | A | -0.0920 | |
| 625 | Q | A | -0.3906 | |
| 626 | P | A | 0.4957 | |
| 627 | I | A | 2.2634 | |
| 628 | Y | A | 1.5049 | |
| 629 | T | A | 0.1836 | |
| 630 | P | A | -0.4992 | |
| 631 | N | A | -1.2694 | |
| 632 | G | A | -0.9652 | |
| 633 | G | A | -0.3559 | |
| 634 | I | A | 1.0169 | |
| 635 | N | A | -0.1786 | |
| 636 | Y | A | 0.7269 | |
| 637 | T | A | -0.2899 | |
| 638 | D | A | -1.3187 | |
| 639 | C | A | -0.0699 | |
| 640 | H | A | -0.1834 | |
| 641 | I | A | 0.9095 | |
| 642 | P | A | -0.0698 | |
| 643 | N | A | -1.5017 | |
| 644 | N | A | -1.5837 | |
| 645 | M | A | -0.5445 | |
| 646 | R | A | -1.0477 | |
| 647 | Y | A | 0.6033 | |
| 648 | C | A | 0.2966 | |
| 649 | N | A | -0.7069 | |
| 650 | S | A | -0.3717 | |
| 651 | S | A | -0.4461 | |
| 652 | V | A | 0.9262 | |
| 653 | P | A | -0.4065 | |
| 654 | D | A | -1.6575 | |
| 655 | L | A | -0.3111 | |
| 656 | E | A | -1.8051 | |
| 657 | H | A | -1.6431 | |
| 658 | C | A | -0.6489 | |
| 659 | H | A | -0.9098 | |
| 660 | T | A | -0.3883 |
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 | -0.1728 | 8.3774 | View | CSV | PDB |
| 4.5 | -0.2266 | 8.3774 | View | CSV | PDB |
| 5.0 | -0.2915 | 8.3774 | View | CSV | PDB |
| 5.5 | -0.3536 | 8.3774 | View | CSV | PDB |
| 6.0 | -0.3984 | 8.3774 | View | CSV | PDB |
| 6.5 | -0.4189 | 8.3774 | View | CSV | PDB |
| 7.0 | -0.4193 | 8.3774 | View | CSV | PDB |
| 7.5 | -0.4086 | 8.3774 | View | CSV | PDB |
| 8.0 | -0.392 | 8.3774 | View | CSV | PDB |
| 8.5 | -0.3703 | 8.4964 | View | CSV | PDB |
| 9.0 | -0.342 | 8.6427 | 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