| Chain sequence(s) | MMDQARSAFSNLFGGEPLSYTRFSLARQVDGDNSHVEMKLAADEEENADNNMKASVRKPKRFNGRLCFAAIALVIFFLIGFMSGYLGYCKRVEQKEECVKLAETEETDKSETMETEDVPTSSRLYWADLKTLLSEKLNSIEFADTIKQLSQNTYTPREAGSQKDESLAYYIENQFHEFKFSKVWRDEHYVKIQVKSSIGQNMVTIVQSNGNLDPVESPEGYVAFSKPTEVSGKLVHANFGTKKDFEELSYSVNGSLVIVRAGEITFAEKVANAQSFNAIGVLIYMDKNKFPVVEADLALFGHAHLGTGDPYTPGFPSFNHTQFPPSQSSGLPNIPVQTISRAAAEKLFGKMEGSCPARWNIDSSCKLELSQNQNVKLIVKNVLKERRILNIFGVIKGYEEPDRYVVVGAQRDALGAGVAAKSSVGTGLLLKLAQVFSDMISKDGFRPSRSIIFASWTAGDFGAVGATEWLEGYLSSLHLKAFTYINLDKVVLGTSNFKVSASPLLYTLMGKIMQDVKHPVDGKSLYRDSNWISKVEKLSFDNAAYPFLAYSGIPAVSFCFCEDADYPYLGTRLDTYEALTQKVPQLNQMVRTAAEVAGQLIIKLTHDVELNLDYEMYNSKLLSFMKDLNQFKTDIRDMGLSLQWLYSARGDYFRATSRLTTDFHNAEKTNRFVMREINDRIMKVEYHFLSPYVSPRESPFRHIFWGSGSHTLSALVENLKLRQKNITAFNETLFRNQLALATWTIQGVANALSGDIWNIDNEF 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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:19:39)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/beef9925252f8d/tmp/folded.pdb (00:19:39)
[INFO] Main: Simulation completed successfully. (00:34:33)
|
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 | 0.3305 | |
| 2 | M | A | -0.2948 | |
| 3 | D | A | -2.0975 | |
| 4 | Q | A | -1.7918 | |
| 5 | A | A | -1.0246 | |
| 6 | R | A | -1.9719 | |
| 7 | S | A | -1.3682 | |
| 8 | A | A | -0.0487 | |
| 9 | F | A | 1.3074 | |
| 10 | S | A | 0.4239 | |
| 11 | N | A | 0.0493 | |
| 12 | L | A | 2.0665 | |
| 13 | F | A | 2.0967 | |
| 14 | G | A | -0.0828 | |
| 15 | G | A | -0.7866 | |
| 16 | E | A | -1.6621 | |
| 17 | P | A | -0.4534 | |
| 18 | L | A | 1.1606 | |
| 19 | S | A | 0.3599 | |
| 20 | Y | A | 1.5567 | |
| 21 | T | A | 0.8588 | |
| 22 | R | A | 0.5707 | |
| 23 | F | A | 2.0779 | |
| 24 | S | A | 1.0467 | |
| 25 | L | A | 1.1448 | |
| 26 | A | A | 0.1012 | |
| 27 | R | A | -1.6753 | |
| 28 | Q | A | -1.5700 | |
| 29 | V | A | -0.6170 | |
| 30 | D | A | -2.2433 | |
| 31 | G | A | -2.1708 | |
| 32 | D | A | -2.9763 | |
| 33 | N | A | -2.5723 | |
| 34 | S | A | -1.5189 | |
| 35 | H | A | -1.2299 | |
| 36 | V | A | 0.2575 | |
| 37 | E | A | -1.0446 | |
| 38 | M | A | 0.1264 | |
| 39 | K | A | -0.6933 | |
| 40 | L | A | 0.6055 | |
| 41 | A | A | -0.2098 | |
| 42 | A | A | -1.3388 | |
| 43 | D | A | -3.1763 | |
| 44 | E | A | -4.1594 | |
| 45 | E | A | -4.3701 | |
| 46 | E | A | -4.2016 | |
| 47 | N | A | -3.4469 | |
| 48 | A | A | -2.4856 | |
| 49 | D | A | -3.0720 | |
| 50 | N | A | -2.8739 | |
| 51 | N | A | -2.1935 | |
| 52 | M | A | -0.8831 | |
| 53 | K | A | -1.4762 | |
| 54 | A | A | -0.5010 | |
| 55 | S | A | -0.3893 | |
| 56 | V | A | 0.0672 | |
| 57 | R | A | -2.1669 | |
| 58 | K | A | -2.9076 | |
| 59 | P | A | -2.3433 | |
| 60 | K | A | -2.9643 | |
| 61 | R | A | -2.2809 | |
| 62 | F | A | 0.0948 | |
| 63 | N | A | -0.6311 | |
| 64 | G | A | -0.1626 | |
| 65 | R | A | -0.4160 | |
| 66 | L | A | 1.7921 | |
| 67 | C | A | 2.2641 | |
| 68 | F | A | 2.9123 | |
| 69 | A | A | 2.4155 | |
| 70 | A | A | 3.0795 | |
| 71 | I | A | 4.7357 | |
| 72 | A | A | 4.0814 | |
| 73 | L | A | 4.4922 | |
| 74 | V | A | 5.4414 | |
| 75 | I | A | 5.5097 | |
| 76 | F | A | 5.8311 | |
| 77 | F | A | 5.9050 | |
| 78 | L | A | 5.2992 | |
| 79 | I | A | 4.9581 | |
| 80 | G | A | 3.5550 | |
| 81 | F | A | 4.1294 | |
| 82 | M | A | 3.1055 | |
| 83 | S | A | 2.0077 | |
| 84 | G | A | 1.5341 | |
| 85 | Y | A | 2.1244 | |
| 86 | L | A | 1.4772 | |
| 87 | G | A | 0.6304 | |
| 88 | Y | A | 0.9980 | |
| 89 | C | A | 0.2042 | |
| 90 | K | A | -1.7828 | |
| 91 | R | A | -1.7867 | |
| 92 | V | A | -0.6422 | |
| 93 | E | A | -2.9807 | |
| 94 | Q | A | -3.7153 | |
| 95 | K | A | -3.7132 | |
| 96 | E | A | -3.9993 | |
| 97 | E | A | -2.7811 | |
| 98 | C | A | -0.1887 | |
| 99 | V | A | 1.2189 | |
| 100 | K | A | -0.0919 | |
| 101 | L | A | 0.8628 | |
| 102 | A | A | -0.3075 | |
| 103 | E | A | -1.8754 | |
| 104 | T | A | -2.1014 | |
| 105 | E | A | -3.1894 | |
| 106 | E | A | -3.1643 | |
| 107 | T | A | -2.7274 | |
| 108 | D | A | -3.2997 | |
| 109 | K | A | -3.1777 | |
| 110 | S | A | -2.2654 | |
| 111 | E | A | -2.5486 | |
| 112 | T | A | -1.2694 | |
| 113 | M | A | -0.7138 | |
| 114 | E | A | -2.4434 | |
| 115 | T | A | -1.8224 | |
| 116 | E | A | -2.6179 | |
| 117 | D | A | -2.2161 | |
| 118 | V | A | 0.1512 | |
| 119 | P | A | -0.3693 | |
| 120 | T | A | -0.4370 | |
| 121 | S | A | -0.8870 | |
| 122 | S | A | -1.1928 | |
| 123 | R | A | -1.8443 | |
| 124 | L | A | -0.6587 | |
| 125 | Y | A | 0.6715 | |
| 126 | W | A | 0.1591 | |
| 127 | A | A | -0.0627 | |
| 128 | D | A | -0.6755 | |
| 129 | L | A | 0.0000 | |
| 130 | K | A | -0.8426 | |
| 131 | T | A | -1.0807 | |
| 132 | L | A | -1.2719 | |
| 133 | L | A | 0.0000 | |
| 134 | S | A | -1.6712 | |
| 135 | E | A | -2.5180 | |
| 136 | K | A | -1.8484 | |
| 137 | L | A | 0.0000 | |
| 138 | N | A | -2.5841 | |
| 139 | S | A | -1.8128 | |
| 140 | I | A | 0.0000 | |
| 141 | E | A | -2.8063 | |
| 142 | F | A | 0.0000 | |
| 143 | A | A | -1.9954 | |
| 144 | D | A | -2.8625 | |
| 145 | T | A | -1.8586 | |
| 146 | I | A | 0.0000 | |
| 147 | K | A | -2.2424 | |
| 148 | Q | A | -1.9883 | |
| 149 | L | A | 0.0000 | |
| 150 | S | A | -1.4908 | |
| 151 | Q | A | -1.6055 | |
| 152 | N | A | -1.7126 | |
| 153 | T | A | -1.0119 | |
| 154 | Y | A | -1.0360 | |
| 155 | T | A | -0.9038 | |
| 156 | P | A | -1.0227 | |
| 157 | R | A | 0.0000 | |
| 158 | E | A | -0.6932 | |
| 159 | A | A | 0.0000 | |
| 160 | G | A | -1.1245 | |
| 161 | S | A | -1.1624 | |
| 162 | Q | A | -1.6397 | |
| 163 | K | A | -1.3540 | |
| 164 | D | A | 0.0000 | |
| 165 | E | A | -0.8850 | |
| 166 | S | A | -0.4890 | |
| 167 | L | A | 0.0000 | |
| 168 | A | A | 0.0000 | |
| 169 | Y | A | -0.0795 | |
| 170 | Y | A | -0.0963 | |
| 171 | I | A | 0.0000 | |
| 172 | E | A | -1.1502 | |
| 173 | N | A | -2.0781 | |
| 174 | Q | A | -1.8666 | |
| 175 | F | A | 0.0000 | |
| 176 | H | A | -2.9110 | |
| 177 | E | A | -3.1344 | |
| 178 | F | A | -2.2019 | |
| 179 | K | A | -3.0293 | |
| 180 | F | A | 0.0000 | |
| 181 | S | A | -1.8280 | |
| 182 | K | A | -2.1954 | |
| 183 | V | A | -1.4361 | |
| 184 | W | A | -0.9031 | |
| 185 | R | A | -1.7857 | |
| 186 | D | A | -1.6074 | |
| 187 | E | A | -2.1571 | |
| 188 | H | A | -1.3361 | |
| 189 | Y | A | -0.9877 | |
| 190 | V | A | 0.0000 | |
| 191 | K | A | -1.3482 | |
| 192 | I | A | 0.0000 | |
| 193 | Q | A | 0.0000 | |
| 194 | V | A | 0.0000 | |
| 195 | K | A | -0.6149 | |
| 196 | S | A | -0.1187 | |
| 197 | S | A | 0.3517 | |
| 198 | I | A | 1.4676 | |
| 199 | G | A | -0.0633 | |
| 200 | Q | A | -1.2431 | |
| 201 | N | A | 0.0000 | |
| 202 | M | A | -0.5960 | |
| 203 | V | A | 0.0000 | |
| 204 | T | A | 0.0000 | |
| 205 | I | A | 0.0000 | |
| 206 | V | A | -1.0191 | |
| 207 | Q | A | -1.5487 | |
| 208 | S | A | -1.8465 | |
| 209 | N | A | -2.0281 | |
| 210 | G | A | -1.6100 | |
| 211 | N | A | -1.4711 | |
| 212 | L | A | 0.0197 | |
| 213 | D | A | -0.6731 | |
| 214 | P | A | -0.4048 | |
| 215 | V | A | -0.3263 | |
| 216 | E | A | -0.7645 | |
| 217 | S | A | -0.6036 | |
| 218 | P | A | 0.0000 | |
| 219 | E | A | -1.0794 | |
| 220 | G | A | 0.0000 | |
| 221 | Y | A | 0.0000 | |
| 222 | V | A | 0.0000 | |
| 223 | A | A | 0.0000 | |
| 224 | F | A | 0.0000 | |
| 225 | S | A | 0.0000 | |
| 226 | K | A | -1.5536 | |
| 227 | P | A | -1.2379 | |
| 228 | T | A | -1.4738 | |
| 229 | E | A | -1.9312 | |
| 230 | V | A | -0.8101 | |
| 231 | S | A | -0.9324 | |
| 232 | G | A | 0.0000 | |
| 233 | K | A | -1.8778 | |
| 234 | L | A | 0.0000 | |
| 235 | V | A | 0.0000 | |
| 236 | H | A | 0.0000 | |
| 237 | A | A | 0.0000 | |
| 238 | N | A | 0.0000 | |
| 239 | F | A | 0.0000 | |
| 240 | G | A | 0.0000 | |
| 241 | T | A | -1.9216 | |
| 242 | K | A | -3.0722 | |
| 243 | K | A | -3.2797 | |
| 244 | D | A | 0.0000 | |
| 245 | F | A | 0.0000 | |
| 246 | E | A | -2.9650 | |
| 247 | E | A | -2.1269 | |
| 248 | L | A | -0.8132 | |
| 249 | S | A | -0.3621 | |
| 250 | Y | A | -0.1648 | |
| 251 | S | A | -0.8000 | |
| 252 | V | A | 0.0000 | |
| 253 | N | A | -1.9009 | |
| 254 | G | A | -1.2529 | |
| 255 | S | A | 0.0000 | |
| 256 | L | A | 0.0000 | |
| 257 | V | A | 0.0000 | |
| 258 | I | A | 0.0000 | |
| 259 | V | A | 0.0000 | |
| 260 | R | A | -0.7077 | |
| 261 | A | A | 0.0000 | |
| 262 | G | A | -1.0846 | |
| 263 | E | A | -1.7926 | |
| 264 | I | A | -0.7040 | |
| 265 | T | A | -0.5055 | |
| 266 | F | A | -0.1784 | |
| 267 | A | A | 0.0000 | |
| 268 | E | A | -0.4954 | |
| 269 | K | A | 0.0000 | |
| 270 | V | A | 0.0000 | |
| 271 | A | A | -0.6540 | |
| 272 | N | A | 0.0000 | |
| 273 | A | A | 0.0000 | |
| 274 | Q | A | -1.1297 | |
| 275 | S | A | -0.9178 | |
| 276 | F | A | -1.1608 | |
| 277 | N | A | -1.7454 | |
| 278 | A | A | 0.0000 | |
| 279 | I | A | -0.6407 | |
| 280 | G | A | 0.0000 | |
| 281 | V | A | 0.0000 | |
| 282 | L | A | 0.0000 | |
| 283 | I | A | 0.0000 | |
| 284 | Y | A | 0.0000 | |
| 285 | M | A | 0.0000 | |
| 286 | D | A | -1.9078 | |
| 287 | K | A | -2.4769 | |
| 288 | N | A | -2.5693 | |
| 289 | K | A | -2.1422 | |
| 290 | F | A | 0.0000 | |
| 291 | P | A | -1.1966 | |
| 292 | V | A | 0.0000 | |
| 293 | V | A | 0.4463 | |
| 294 | E | A | -1.3293 | |
| 295 | A | A | -1.6997 | |
| 296 | D | A | -2.1918 | |
| 297 | L | A | 0.0000 | |
| 298 | A | A | 0.0000 | |
| 299 | L | A | 0.0000 | |
| 300 | F | A | -0.1153 | |
| 301 | G | A | -0.1853 | |
| 302 | H | A | -0.1783 | |
| 303 | A | A | 0.0000 | |
| 304 | H | A | 0.0000 | |
| 305 | L | A | 0.1805 | |
| 306 | G | A | 0.0000 | |
| 307 | T | A | -0.1681 | |
| 308 | G | A | 0.0000 | |
| 309 | D | A | 0.0000 | |
| 310 | P | A | 0.0000 | |
| 311 | Y | A | -0.4622 | |
| 312 | T | A | 0.0000 | |
| 313 | P | A | -0.9657 | |
| 314 | G | A | -0.7632 | |
| 315 | F | A | 0.6193 | |
| 316 | P | A | 0.3441 | |
| 317 | S | A | 0.0000 | |
| 318 | F | A | 0.1486 | |
| 319 | N | A | -1.1952 | |
| 320 | H | A | -0.7546 | |
| 321 | T | A | -0.5678 | |
| 322 | Q | A | -0.6579 | |
| 323 | F | A | 0.9897 | |
| 324 | P | A | 0.1456 | |
| 325 | P | A | -0.3652 | |
| 326 | S | A | -0.6694 | |
| 327 | Q | A | -1.3134 | |
| 328 | S | A | -1.2061 | |
| 329 | S | A | -0.8847 | |
| 330 | G | A | -0.3102 | |
| 331 | L | A | -0.4898 | |
| 332 | P | A | -0.8596 | |
| 333 | N | A | -1.5310 | |
| 334 | I | A | 0.0000 | |
| 335 | P | A | 0.0000 | |
| 336 | V | A | 0.0000 | |
| 337 | Q | A | 0.0000 | |
| 338 | T | A | 0.0000 | |
| 339 | I | A | 0.0000 | |
| 340 | S | A | 0.0000 | |
| 341 | R | A | -1.7719 | |
| 342 | A | A | -1.7294 | |
| 343 | A | A | 0.0000 | |
| 344 | A | A | 0.0000 | |
| 345 | E | A | -2.5266 | |
| 346 | K | A | -2.1226 | |
| 347 | L | A | 0.0000 | |
| 348 | F | A | -1.7919 | |
| 349 | G | A | -2.0788 | |
| 350 | K | A | -2.3731 | |
| 351 | M | A | 0.0000 | |
| 352 | E | A | -2.7331 | |
| 353 | G | A | -1.5472 | |
| 354 | S | A | -0.9427 | |
| 355 | C | A | -1.0724 | |
| 356 | P | A | -0.8656 | |
| 357 | A | A | -1.3650 | |
| 358 | R | A | -2.1973 | |
| 359 | W | A | 0.0000 | |
| 360 | N | A | -1.9906 | |
| 361 | I | A | -1.4045 | |
| 362 | D | A | -2.0985 | |
| 363 | S | A | -1.2598 | |
| 364 | S | A | -1.1464 | |
| 365 | C | A | -1.1306 | |
| 366 | K | A | -1.6317 | |
| 367 | L | A | -0.8929 | |
| 368 | E | A | -1.5917 | |
| 369 | L | A | 0.0000 | |
| 370 | S | A | -2.2877 | |
| 371 | Q | A | -2.5513 | |
| 372 | N | A | -2.4803 | |
| 373 | Q | A | -2.2190 | |
| 374 | N | A | -1.6251 | |
| 375 | V | A | 0.0000 | |
| 376 | K | A | -0.8751 | |
| 377 | L | A | 0.0000 | |
| 378 | I | A | -1.0704 | |
| 379 | V | A | 0.0000 | |
| 380 | K | A | -1.2930 | |
| 381 | N | A | 0.0000 | |
| 382 | V | A | 0.2683 | |
| 383 | L | A | -0.4050 | |
| 384 | K | A | -1.7656 | |
| 385 | E | A | -2.6875 | |
| 386 | R | A | -1.6867 | |
| 387 | R | A | -1.6625 | |
| 388 | I | A | 0.0000 | |
| 389 | L | A | 0.0000 | |
| 390 | N | A | 0.0000 | |
| 391 | I | A | 0.0000 | |
| 392 | F | A | 0.0000 | |
| 393 | G | A | 0.0000 | |
| 394 | V | A | 0.0000 | |
| 395 | I | A | 0.0000 | |
| 396 | K | A | -1.8808 | |
| 397 | G | A | 0.0000 | |
| 398 | Y | A | -0.2603 | |
| 399 | E | A | -1.1400 | |
| 400 | E | A | -1.1198 | |
| 401 | P | A | -1.0251 | |
| 402 | D | A | -1.1684 | |
| 403 | R | A | 0.0000 | |
| 404 | Y | A | -0.3408 | |
| 405 | V | A | 0.0000 | |
| 406 | V | A | 0.0000 | |
| 407 | V | A | 0.0000 | |
| 408 | G | A | 0.0000 | |
| 409 | A | A | 0.0000 | |
| 410 | Q | A | 0.0000 | |
| 411 | R | A | 0.0000 | |
| 412 | D | A | 0.0000 | |
| 413 | A | A | 0.0000 | |
| 414 | L | A | 0.0000 | |
| 415 | G | A | -0.5737 | |
| 416 | A | A | -0.7573 | |
| 417 | G | A | -0.5024 | |
| 418 | V | A | 0.0000 | |
| 419 | A | A | 0.0000 | |
| 420 | A | A | 0.0000 | |
| 421 | K | A | -0.3521 | |
| 422 | S | A | 0.0000 | |
| 423 | S | A | 0.0000 | |
| 424 | V | A | 0.0000 | |
| 425 | G | A | 0.0000 | |
| 426 | T | A | 0.0000 | |
| 427 | G | A | 0.0000 | |
| 428 | L | A | 0.0000 | |
| 429 | L | A | 0.0000 | |
| 430 | L | A | 0.0000 | |
| 431 | K | A | -0.7587 | |
| 432 | L | A | 0.0000 | |
| 433 | A | A | 0.0000 | |
| 434 | Q | A | -1.0698 | |
| 435 | V | A | 0.0000 | |
| 436 | F | A | 0.0000 | |
| 437 | S | A | -1.1798 | |
| 438 | D | A | -1.4894 | |
| 439 | M | A | 0.0000 | |
| 440 | I | A | -1.2246 | |
| 441 | S | A | -1.7247 | |
| 442 | K | A | -2.3563 | |
| 443 | D | A | -1.9969 | |
| 444 | G | A | -1.9728 | |
| 445 | F | A | 0.0000 | |
| 446 | R | A | -2.1289 | |
| 447 | P | A | 0.0000 | |
| 448 | S | A | 0.0000 | |
| 449 | R | A | 0.0000 | |
| 450 | S | A | 0.0000 | |
| 451 | I | A | 0.0000 | |
| 452 | I | A | 0.0000 | |
| 453 | F | A | 0.0000 | |
| 454 | A | A | 0.0000 | |
| 455 | S | A | 0.0000 | |
| 456 | W | A | 0.0000 | |
| 457 | T | A | 0.0000 | |
| 458 | A | A | 0.0000 | |
| 459 | G | A | -0.4507 | |
| 460 | D | A | -0.6037 | |
| 461 | F | A | 0.0000 | |
| 462 | G | A | 0.0000 | |
| 463 | A | A | 0.0000 | |
| 464 | V | A | 0.0000 | |
| 465 | G | A | 0.0000 | |
| 466 | A | A | 0.0000 | |
| 467 | T | A | 0.0000 | |
| 468 | E | A | 0.0000 | |
| 469 | W | A | 0.0000 | |
| 470 | L | A | 0.0000 | |
| 471 | E | A | 0.0000 | |
| 472 | G | A | 0.3015 | |
| 473 | Y | A | 0.6521 | |
| 474 | L | A | 0.5727 | |
| 475 | S | A | 0.2219 | |
| 476 | S | A | 0.3803 | |
| 477 | L | A | 0.0000 | |
| 478 | H | A | 0.0000 | |
| 479 | L | A | 0.7889 | |
| 480 | K | A | -0.2389 | |
| 481 | A | A | 0.0000 | |
| 482 | F | A | 0.0000 | |
| 483 | T | A | 0.0000 | |
| 484 | Y | A | 0.0000 | |
| 485 | I | A | 0.0000 | |
| 486 | N | A | 0.0000 | |
| 487 | L | A | 0.0000 | |
| 488 | D | A | 0.0000 | |
| 489 | K | A | -0.3581 | |
| 490 | V | A | 0.0000 | |
| 491 | V | A | 0.0000 | |
| 492 | L | A | 0.0000 | |
| 493 | G | A | 0.0000 | |
| 494 | T | A | -0.4416 | |
| 495 | S | A | -0.6706 | |
| 496 | N | A | -1.1186 | |
| 497 | F | A | -0.4706 | |
| 498 | K | A | -1.2268 | |
| 499 | V | A | 0.0000 | |
| 500 | S | A | 0.0000 | |
| 501 | A | A | 0.0000 | |
| 502 | S | A | 0.0000 | |
| 503 | P | A | 0.0000 | |
| 504 | L | A | 0.0000 | |
| 505 | L | A | 0.0000 | |
| 506 | Y | A | 0.0000 | |
| 507 | T | A | -0.4657 | |
| 508 | L | A | 0.0000 | |
| 509 | M | A | 0.0000 | |
| 510 | G | A | 0.0000 | |
| 511 | K | A | -1.6702 | |
| 512 | I | A | 0.0000 | |
| 513 | M | A | 0.0000 | |
| 514 | Q | A | -2.4811 | |
| 515 | D | A | -2.1844 | |
| 516 | V | A | 0.0000 | |
| 517 | K | A | -2.5596 | |
| 518 | H | A | 0.0000 | |
| 519 | P | A | -0.6525 | |
| 520 | V | A | 0.5170 | |
| 521 | D | A | -1.0501 | |
| 522 | G | A | -1.7193 | |
| 523 | K | A | -2.9122 | |
| 524 | S | A | -2.5717 | |
| 525 | L | A | 0.0000 | |
| 526 | Y | A | -1.9938 | |
| 527 | R | A | -2.4612 | |
| 528 | D | A | -1.9765 | |
| 529 | S | A | -1.3204 | |
| 530 | N | A | -1.8771 | |
| 531 | W | A | 0.0000 | |
| 532 | I | A | -0.4841 | |
| 533 | S | A | -1.2518 | |
| 534 | K | A | -2.4704 | |
| 535 | V | A | -1.7910 | |
| 536 | E | A | -2.7435 | |
| 537 | K | A | -2.6135 | |
| 538 | L | A | 0.0000 | |
| 539 | S | A | -1.0673 | |
| 540 | F | A | 0.0000 | |
| 541 | D | A | -1.3517 | |
| 542 | N | A | -1.1045 | |
| 543 | A | A | 0.0000 | |
| 544 | A | A | 0.0000 | |
| 545 | Y | A | 0.0000 | |
| 546 | P | A | 0.0000 | |
| 547 | F | A | 0.0000 | |
| 548 | L | A | 0.0000 | |
| 549 | A | A | 0.0000 | |
| 550 | Y | A | 0.0000 | |
| 551 | S | A | 0.0000 | |
| 552 | G | A | 0.0000 | |
| 553 | I | A | 0.0000 | |
| 554 | P | A | 0.0000 | |
| 555 | A | A | 0.0000 | |
| 556 | V | A | 0.0000 | |
| 557 | S | A | 0.0000 | |
| 558 | F | A | 0.0000 | |
| 559 | C | A | -0.2432 | |
| 560 | F | A | 0.0000 | |
| 561 | C | A | -1.0430 | |
| 562 | E | A | -1.8884 | |
| 563 | D | A | -2.3770 | |
| 564 | A | A | -1.7611 | |
| 565 | D | A | -1.6920 | |
| 566 | Y | A | 0.0000 | |
| 567 | P | A | 0.0000 | |
| 568 | Y | A | -0.0162 | |
| 569 | L | A | -0.0264 | |
| 570 | G | A | -0.1945 | |
| 571 | T | A | 0.0000 | |
| 572 | R | A | -1.1989 | |
| 573 | L | A | -0.6318 | |
| 574 | D | A | 0.0000 | |
| 575 | T | A | -0.9436 | |
| 576 | Y | A | -1.4064 | |
| 577 | E | A | -2.3591 | |
| 578 | A | A | -1.4794 | |
| 579 | L | A | 0.0000 | |
| 580 | T | A | -1.8249 | |
| 581 | Q | A | -2.3576 | |
| 582 | K | A | -2.0937 | |
| 583 | V | A | 0.0000 | |
| 584 | P | A | -1.4080 | |
| 585 | Q | A | -0.7725 | |
| 586 | L | A | 0.0000 | |
| 587 | N | A | -1.4472 | |
| 588 | Q | A | -1.2354 | |
| 589 | M | A | 0.0000 | |
| 590 | V | A | 0.0000 | |
| 591 | R | A | -1.2294 | |
| 592 | T | A | 0.0000 | |
| 593 | A | A | 0.0000 | |
| 594 | A | A | 0.0000 | |
| 595 | E | A | -0.7229 | |
| 596 | V | A | 0.0000 | |
| 597 | A | A | 0.0000 | |
| 598 | G | A | 0.0000 | |
| 599 | Q | A | 0.0000 | |
| 600 | L | A | 0.0000 | |
| 601 | I | A | 0.0000 | |
| 602 | I | A | 0.0000 | |
| 603 | K | A | -0.5258 | |
| 604 | L | A | 0.0000 | |
| 605 | T | A | 0.0000 | |
| 606 | H | A | -0.7079 | |
| 607 | D | A | -0.5160 | |
| 608 | V | A | -0.6846 | |
| 609 | E | A | -0.5888 | |
| 610 | L | A | 0.0000 | |
| 611 | N | A | -0.5293 | |
| 612 | L | A | 0.0000 | |
| 613 | D | A | -0.8560 | |
| 614 | Y | A | 0.0000 | |
| 615 | E | A | -1.2406 | |
| 616 | M | A | -0.8151 | |
| 617 | Y | A | 0.0000 | |
| 618 | N | A | -0.4205 | |
| 619 | S | A | -0.3153 | |
| 620 | K | A | -0.6931 | |
| 621 | L | A | 0.0000 | |
| 622 | L | A | -0.2124 | |
| 623 | S | A | -0.9666 | |
| 624 | F | A | 0.0000 | |
| 625 | M | A | 0.0000 | |
| 626 | K | A | -2.6245 | |
| 627 | D | A | -2.7081 | |
| 628 | L | A | 0.0000 | |
| 629 | N | A | -2.5541 | |
| 630 | Q | A | -2.6473 | |
| 631 | F | A | 0.0000 | |
| 632 | K | A | -2.9844 | |
| 633 | T | A | -2.2881 | |
| 634 | D | A | -2.3187 | |
| 635 | I | A | 0.0000 | |
| 636 | R | A | -3.2965 | |
| 637 | D | A | -3.0547 | |
| 638 | M | A | -1.8202 | |
| 639 | G | A | -1.6241 | |
| 640 | L | A | -1.5229 | |
| 641 | S | A | -1.1222 | |
| 642 | L | A | 0.0000 | |
| 643 | Q | A | -0.4739 | |
| 644 | W | A | 0.7051 | |
| 645 | L | A | 0.0000 | |
| 646 | Y | A | 0.2200 | |
| 647 | S | A | 0.0668 | |
| 648 | A | A | 0.0000 | |
| 649 | R | A | -0.1225 | |
| 650 | G | A | -0.2340 | |
| 651 | D | A | -1.2941 | |
| 652 | Y | A | 0.0000 | |
| 653 | F | A | -0.1890 | |
| 654 | R | A | -1.6250 | |
| 655 | A | A | 0.0000 | |
| 656 | T | A | 0.0000 | |
| 657 | S | A | -1.1703 | |
| 658 | R | A | -1.5421 | |
| 659 | L | A | 0.0000 | |
| 660 | T | A | -1.4334 | |
| 661 | T | A | -1.5656 | |
| 662 | D | A | -2.2358 | |
| 663 | F | A | -1.8636 | |
| 664 | H | A | -2.4436 | |
| 665 | N | A | -2.7466 | |
| 666 | A | A | -2.4928 | |
| 667 | E | A | -3.2202 | |
| 668 | K | A | -2.9556 | |
| 669 | T | A | -1.7223 | |
| 670 | N | A | -1.6344 | |
| 671 | R | A | -1.9582 | |
| 672 | F | A | 0.1969 | |
| 673 | V | A | -0.7113 | |
| 674 | M | A | 0.0000 | |
| 675 | R | A | -1.2684 | |
| 676 | E | A | -1.8164 | |
| 677 | I | A | 0.0000 | |
| 678 | N | A | 0.0000 | |
| 679 | D | A | -1.2053 | |
| 680 | R | A | -1.3641 | |
| 681 | I | A | 0.0000 | |
| 682 | M | A | 0.0000 | |
| 683 | K | A | -0.5565 | |
| 684 | V | A | 0.0000 | |
| 685 | E | A | 0.0000 | |
| 686 | Y | A | 0.2511 | |
| 687 | H | A | -0.3389 | |
| 688 | F | A | 0.0000 | |
| 689 | L | A | 0.0000 | |
| 690 | S | A | 0.0000 | |
| 691 | P | A | 0.4219 | |
| 692 | Y | A | 1.2432 | |
| 693 | V | A | 0.0031 | |
| 694 | S | A | -1.0565 | |
| 695 | P | A | -1.3396 | |
| 696 | R | A | -2.6556 | |
| 697 | E | A | -2.8389 | |
| 698 | S | A | -1.5354 | |
| 699 | P | A | -1.2403 | |
| 700 | F | A | 0.0000 | |
| 701 | R | A | -0.2971 | |
| 702 | H | A | 0.0000 | |
| 703 | I | A | 0.0000 | |
| 704 | F | A | 0.0620 | |
| 705 | W | A | 0.0000 | |
| 706 | G | A | -0.2559 | |
| 707 | S | A | -0.3969 | |
| 708 | G | A | -0.6756 | |
| 709 | S | A | -0.5339 | |
| 710 | H | A | 0.0000 | |
| 711 | T | A | 0.0000 | |
| 712 | L | A | 0.0000 | |
| 713 | S | A | -0.8536 | |
| 714 | A | A | -0.9866 | |
| 715 | L | A | 0.0000 | |
| 716 | V | A | 0.0000 | |
| 717 | E | A | -2.2288 | |
| 718 | N | A | 0.0000 | |
| 719 | L | A | 0.0000 | |
| 720 | K | A | -2.4551 | |
| 721 | L | A | -1.6989 | |
| 722 | R | A | -1.5301 | |
| 723 | Q | A | -2.1871 | |
| 724 | K | A | -2.5079 | |
| 725 | N | A | -1.3202 | |
| 726 | I | A | 0.4989 | |
| 727 | T | A | 0.2933 | |
| 728 | A | A | -0.0960 | |
| 729 | F | A | -0.4359 | |
| 730 | N | A | -0.9442 | |
| 731 | E | A | -1.2152 | |
| 732 | T | A | -1.0239 | |
| 733 | L | A | -0.6448 | |
| 734 | F | A | 0.0000 | |
| 735 | R | A | -1.5412 | |
| 736 | N | A | -1.5195 | |
| 737 | Q | A | 0.0000 | |
| 738 | L | A | 0.0000 | |
| 739 | A | A | -0.1870 | |
| 740 | L | A | 0.2048 | |
| 741 | A | A | 0.0000 | |
| 742 | T | A | 0.0000 | |
| 743 | W | A | 0.8493 | |
| 744 | T | A | 0.0000 | |
| 745 | I | A | 0.0000 | |
| 746 | Q | A | 0.0000 | |
| 747 | G | A | -0.2273 | |
| 748 | V | A | 0.0000 | |
| 749 | A | A | 0.0000 | |
| 750 | N | A | -0.7682 | |
| 751 | A | A | -0.4468 | |
| 752 | L | A | 0.0000 | |
| 753 | S | A | 0.0000 | |
| 754 | G | A | -0.9310 | |
| 755 | D | A | -0.6390 | |
| 756 | I | A | 1.3742 | |
| 757 | W | A | 1.1614 | |
| 758 | N | A | -0.2156 | |
| 759 | I | A | -0.7049 | |
| 760 | D | A | -2.0672 | |
| 761 | N | A | -2.1849 | |
| 762 | E | A | -1.8825 | |
| 763 | F | A | 0.5441 |
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 | -0.4339 | 10.6081 | View | CSV | PDB |
| 4.5 | -0.498 | 10.6081 | View | CSV | PDB |
| 5.0 | -0.5778 | 10.6081 | View | CSV | PDB |
| 5.5 | -0.6585 | 10.6081 | View | CSV | PDB |
| 6.0 | -0.7247 | 10.6081 | View | CSV | PDB |
| 6.5 | -0.764 | 10.6081 | View | CSV | PDB |
| 7.0 | -0.7738 | 10.6081 | View | CSV | PDB |
| 7.5 | -0.7617 | 10.6081 | View | CSV | PDB |
| 8.0 | -0.7368 | 10.6081 | View | CSV | PDB |
| 8.5 | -0.7032 | 10.6081 | View | CSV | PDB |
| 9.0 | -0.661 | 10.6081 | 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