| Chain sequence(s) | MDDTADGVKMDAGEVTLVNHGSTFRTHRPPQSGFPEEQLLLSDQQSLPFRQGTLDGSFTCSTRSPAYRPDYHSDNPSSDSFLGSGDVRTFGQSANGQWRNSTPASGSAPQKPRNSRSLCLETRKTSSGLSNTFVGKSNHHCHMSAYEKSFPIKPAPSPSWSGSCRRSLLSPKKTQRRHFSTAEETVQEEEKEIYRQLLQMVTGKQFCVAKPTTHFPLRLSRCLSSNKNSLKDSLLRNGNSCASHVIGSDTSSSGSASILTAQEQLSHSAHSLSSGTPDVAFGSKDSDPHHHLAAPHQPNSLPASNTQSEGSDSVILLKVKESQTPASSPTFFQAELWIKELTSVYDSRARERLRRIEEQKALALQLQNQRLQEQEHAVLDSVELHLRVPLEKEIPVTAAQETRKKSHQLTDSEDEFPEITEEMEKEIKNVFRNGNQDEVLSEAFRLTITRKDIQTLNHLNWLNDEIINFYMNMLMERSKEKGFPSVHAFNTFFFTKLKTAGYQAVKRWTKKVDVFSVDILLVPIHLGVHWCLAVVDFRRKSITYYDSMGGINNEACRILLQYLKQESVDKKRKEFDTNGWQLFSKKSQEIPQQMNGSDCGMFACKYADCITKDRPINFTQQHMPYFRKRMVWEILHRKLL 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 (00:18:39)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/53eca7edc00d52/tmp/folded.pdb (00:18:39)
[INFO] Main: Simulation completed successfully. (00:35:34)
|
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 | -0.3897 | |
| 2 | D | A | -2.2219 | |
| 3 | D | A | -2.5660 | |
| 4 | T | A | -1.7978 | |
| 5 | A | A | -1.5186 | |
| 6 | D | A | -1.6258 | |
| 7 | G | A | -0.8376 | |
| 8 | V | A | 0.5551 | |
| 9 | K | A | -0.8366 | |
| 10 | M | A | -0.4878 | |
| 11 | D | A | -1.6193 | |
| 12 | A | A | -1.1649 | |
| 13 | G | A | -1.1909 | |
| 14 | E | A | -1.2001 | |
| 15 | V | A | 1.2628 | |
| 16 | T | A | 1.5531 | |
| 17 | L | A | 2.4345 | |
| 18 | V | A | 1.8474 | |
| 19 | N | A | -0.6814 | |
| 20 | H | A | -1.4819 | |
| 21 | G | A | -1.3891 | |
| 22 | S | A | -0.4471 | |
| 23 | T | A | 0.1870 | |
| 24 | F | A | 0.7595 | |
| 25 | R | A | -1.0798 | |
| 26 | T | A | -1.4636 | |
| 27 | H | A | -2.1574 | |
| 28 | R | A | -2.5028 | |
| 29 | P | A | -1.8453 | |
| 30 | P | A | -1.4035 | |
| 31 | Q | A | -1.5784 | |
| 32 | S | A | -0.6958 | |
| 33 | G | A | 0.0002 | |
| 34 | F | A | 1.1229 | |
| 35 | P | A | -0.4939 | |
| 36 | E | A | -2.6803 | |
| 37 | E | A | -2.8502 | |
| 38 | Q | A | -1.1462 | |
| 39 | L | A | 1.7429 | |
| 40 | L | A | 2.3039 | |
| 41 | L | A | 1.8741 | |
| 42 | S | A | -0.0112 | |
| 43 | D | A | -2.1526 | |
| 44 | Q | A | -2.5660 | |
| 45 | Q | A | -1.9280 | |
| 46 | S | A | -0.3842 | |
| 47 | L | A | 1.3837 | |
| 48 | P | A | 0.9123 | |
| 49 | F | A | 0.9517 | |
| 50 | R | A | -1.4478 | |
| 51 | Q | A | -1.8591 | |
| 52 | G | A | -0.9263 | |
| 53 | T | A | -0.2777 | |
| 54 | L | A | 0.4193 | |
| 55 | D | A | -1.1441 | |
| 56 | G | A | -0.6643 | |
| 57 | S | A | 0.1801 | |
| 58 | F | A | 1.6772 | |
| 59 | T | A | 1.1139 | |
| 60 | C | A | 0.7947 | |
| 61 | S | A | -0.3149 | |
| 62 | T | A | -0.9279 | |
| 63 | R | A | -2.0170 | |
| 64 | S | A | -1.1235 | |
| 65 | P | A | -0.6718 | |
| 66 | A | A | -0.1557 | |
| 67 | Y | A | 0.0860 | |
| 68 | R | A | -1.7151 | |
| 69 | P | A | -1.4519 | |
| 70 | D | A | -1.9224 | |
| 71 | Y | A | -0.5763 | |
| 72 | H | A | -1.5031 | |
| 73 | S | A | -1.8267 | |
| 74 | D | A | -2.6940 | |
| 75 | N | A | -2.5142 | |
| 76 | P | A | -1.4453 | |
| 77 | S | A | -1.3728 | |
| 78 | S | A | -1.5288 | |
| 79 | D | A | -1.6604 | |
| 80 | S | A | -0.0645 | |
| 81 | F | A | 2.1672 | |
| 82 | L | A | 2.1884 | |
| 83 | G | A | 0.4663 | |
| 84 | S | A | -0.7163 | |
| 85 | G | A | -0.9751 | |
| 86 | D | A | -1.5372 | |
| 87 | V | A | -0.1049 | |
| 88 | R | A | -0.9950 | |
| 89 | T | A | 0.1523 | |
| 90 | F | A | 0.9584 | |
| 91 | G | A | -0.0485 | |
| 92 | Q | A | -1.2154 | |
| 93 | S | A | -1.0427 | |
| 94 | A | A | -1.2550 | |
| 95 | N | A | -1.9447 | |
| 96 | G | A | -1.6595 | |
| 97 | Q | A | -1.8259 | |
| 98 | W | A | -0.8134 | |
| 99 | R | A | -2.3552 | |
| 100 | N | A | -2.3037 | |
| 101 | S | A | -1.3400 | |
| 102 | T | A | -0.7551 | |
| 103 | P | A | -0.3540 | |
| 104 | A | A | -0.2832 | |
| 105 | S | A | -0.5085 | |
| 106 | G | A | -0.6457 | |
| 107 | S | A | -0.5069 | |
| 108 | A | A | -0.4842 | |
| 109 | P | A | -1.1847 | |
| 110 | Q | A | -2.3819 | |
| 111 | K | A | -3.0991 | |
| 112 | P | A | -2.5612 | |
| 113 | R | A | -3.3858 | |
| 114 | N | A | -3.0395 | |
| 115 | S | A | -2.1866 | |
| 116 | R | A | -2.2671 | |
| 117 | S | A | -0.4088 | |
| 118 | L | A | 1.6182 | |
| 119 | C | A | 1.9251 | |
| 120 | L | A | 1.4462 | |
| 121 | E | A | -1.1456 | |
| 122 | T | A | -1.8865 | |
| 123 | R | A | -3.0833 | |
| 124 | K | A | -2.6972 | |
| 125 | T | A | -1.4274 | |
| 126 | S | A | -0.7927 | |
| 127 | S | A | -0.2338 | |
| 128 | G | A | 0.2402 | |
| 129 | L | A | 0.8719 | |
| 130 | S | A | -0.2548 | |
| 131 | N | A | -0.7233 | |
| 132 | T | A | 0.6251 | |
| 133 | F | A | 2.3964 | |
| 134 | V | A | 2.0758 | |
| 135 | G | A | -0.0451 | |
| 136 | K | A | -1.8813 | |
| 137 | S | A | -2.0928 | |
| 138 | N | A | -2.4282 | |
| 139 | H | A | -2.0531 | |
| 140 | H | A | -1.5439 | |
| 141 | C | A | -0.2372 | |
| 142 | H | A | -0.5211 | |
| 143 | M | A | 0.6881 | |
| 144 | S | A | 0.2220 | |
| 145 | A | A | 0.0861 | |
| 146 | Y | A | 0.1379 | |
| 147 | E | A | -1.8688 | |
| 148 | K | A | -2.0029 | |
| 149 | S | A | -0.6168 | |
| 150 | F | A | 1.6056 | |
| 151 | P | A | 0.9815 | |
| 152 | I | A | 1.4566 | |
| 153 | K | A | -0.9000 | |
| 154 | P | A | -0.6586 | |
| 155 | A | A | -0.4100 | |
| 156 | P | A | -0.4422 | |
| 157 | S | A | -0.3750 | |
| 158 | P | A | -0.2766 | |
| 159 | S | A | 0.1620 | |
| 160 | W | A | 0.8112 | |
| 161 | S | A | 0.0421 | |
| 162 | G | A | -0.4690 | |
| 163 | S | A | -0.5248 | |
| 164 | C | A | -0.8502 | |
| 165 | R | A | -2.5030 | |
| 166 | R | A | -2.3193 | |
| 167 | S | A | -0.4170 | |
| 168 | L | A | 1.6981 | |
| 169 | L | A | 1.8983 | |
| 170 | S | A | 0.1107 | |
| 171 | P | A | -1.0994 | |
| 172 | K | A | -2.6852 | |
| 173 | K | A | -3.2641 | |
| 174 | T | A | -2.6913 | |
| 175 | Q | A | -3.4069 | |
| 176 | R | A | -3.7005 | |
| 177 | R | A | -3.2176 | |
| 178 | H | A | -2.0096 | |
| 179 | F | A | -0.7891 | |
| 180 | S | A | -0.8588 | |
| 181 | T | A | -1.0146 | |
| 182 | A | A | -1.1654 | |
| 183 | E | A | -2.4765 | |
| 184 | E | A | -3.2614 | |
| 185 | T | A | -2.7636 | |
| 186 | V | A | -2.4241 | |
| 187 | Q | A | -4.1455 | |
| 188 | E | A | -4.6405 | |
| 189 | E | A | -4.2704 | |
| 190 | E | A | -4.0537 | |
| 191 | K | A | -3.8080 | |
| 192 | E | A | -2.8298 | |
| 193 | I | A | -1.4650 | |
| 194 | Y | A | -0.3725 | |
| 195 | R | A | -0.7899 | |
| 196 | Q | A | -0.5664 | |
| 197 | L | A | 0.8591 | |
| 198 | L | A | 0.6159 | |
| 199 | Q | A | -0.5667 | |
| 200 | M | A | 1.0023 | |
| 201 | V | A | 1.7056 | |
| 202 | T | A | 0.0014 | |
| 203 | G | A | -0.8281 | |
| 204 | K | A | -1.9735 | |
| 205 | Q | A | -1.6102 | |
| 206 | F | A | 0.1595 | |
| 207 | C | A | 1.1981 | |
| 208 | V | A | 1.7223 | |
| 209 | A | A | 0.2876 | |
| 210 | K | A | -1.2561 | |
| 211 | P | A | -1.0144 | |
| 212 | T | A | -0.7178 | |
| 213 | T | A | -0.4301 | |
| 214 | H | A | -0.0360 | |
| 215 | F | A | 1.5038 | |
| 216 | P | A | 0.8400 | |
| 217 | L | A | 1.2618 | |
| 218 | R | A | -0.2384 | |
| 219 | L | A | 0.4996 | |
| 220 | S | A | -0.5103 | |
| 221 | R | A | -0.9874 | |
| 222 | C | A | 0.4488 | |
| 223 | L | A | 1.3688 | |
| 224 | S | A | 0.4656 | |
| 225 | S | A | -0.9064 | |
| 226 | N | A | -2.5209 | |
| 227 | K | A | -3.0589 | |
| 228 | N | A | -2.1977 | |
| 229 | S | A | -0.8111 | |
| 230 | L | A | 0.0097 | |
| 231 | K | A | -1.9127 | |
| 232 | D | A | -2.1190 | |
| 233 | S | A | -0.5522 | |
| 234 | L | A | 1.5424 | |
| 235 | L | A | 1.2907 | |
| 236 | R | A | -1.4741 | |
| 237 | N | A | -2.4130 | |
| 238 | G | A | -2.2499 | |
| 239 | N | A | -1.7400 | |
| 240 | S | A | -0.6492 | |
| 241 | C | A | 0.3571 | |
| 242 | A | A | 0.0606 | |
| 243 | S | A | -0.1755 | |
| 244 | H | A | 0.2013 | |
| 245 | V | A | 2.2302 | |
| 246 | I | A | 2.4728 | |
| 247 | G | A | 0.4561 | |
| 248 | S | A | -0.8980 | |
| 249 | D | A | -2.0648 | |
| 250 | T | A | -1.1873 | |
| 251 | S | A | -0.7758 | |
| 252 | S | A | -0.5485 | |
| 253 | S | A | -0.6452 | |
| 254 | G | A | -0.7063 | |
| 255 | S | A | -0.4984 | |
| 256 | A | A | 0.1595 | |
| 257 | S | A | 1.0509 | |
| 258 | I | A | 2.6568 | |
| 259 | L | A | 2.4553 | |
| 260 | T | A | 0.8502 | |
| 261 | A | A | -0.5944 | |
| 262 | Q | A | -2.3054 | |
| 263 | E | A | -2.6803 | |
| 264 | Q | A | -1.7110 | |
| 265 | L | A | 0.2990 | |
| 266 | S | A | -0.2370 | |
| 267 | H | A | -0.9131 | |
| 268 | S | A | -0.9473 | |
| 269 | A | A | -0.7614 | |
| 270 | H | A | -0.8109 | |
| 271 | S | A | -0.0610 | |
| 272 | L | A | 1.0958 | |
| 273 | S | A | 0.3909 | |
| 274 | S | A | -0.2779 | |
| 275 | G | A | -0.7148 | |
| 276 | T | A | -0.8130 | |
| 277 | P | A | -0.8997 | |
| 278 | D | A | -1.0219 | |
| 279 | V | A | 1.2160 | |
| 280 | A | A | 1.3289 | |
| 281 | F | A | 1.9971 | |
| 282 | G | A | 0.1914 | |
| 283 | S | A | -1.2968 | |
| 284 | K | A | -2.9063 | |
| 285 | D | A | -3.2156 | |
| 286 | S | A | -2.4306 | |
| 287 | D | A | -2.5835 | |
| 288 | P | A | -1.8250 | |
| 289 | H | A | -2.2214 | |
| 290 | H | A | -1.7431 | |
| 291 | H | A | -0.8111 | |
| 292 | L | A | 0.8224 | |
| 293 | A | A | 0.5428 | |
| 294 | A | A | 0.0439 | |
| 295 | P | A | -0.9256 | |
| 296 | H | A | -1.8149 | |
| 297 | Q | A | -2.1701 | |
| 298 | P | A | -1.5433 | |
| 299 | N | A | -1.4082 | |
| 300 | S | A | -0.0958 | |
| 301 | L | A | 1.0045 | |
| 302 | P | A | 0.5694 | |
| 303 | A | A | -0.1031 | |
| 304 | S | A | -0.9815 | |
| 305 | N | A | -1.7279 | |
| 306 | T | A | -1.5676 | |
| 307 | Q | A | -2.1915 | |
| 308 | S | A | -1.9913 | |
| 309 | E | A | -2.7361 | |
| 310 | G | A | -2.1303 | |
| 311 | S | A | -1.6730 | |
| 312 | D | A | -1.6604 | |
| 313 | S | A | 0.3895 | |
| 314 | V | A | 2.7579 | |
| 315 | I | A | 3.5764 | |
| 316 | L | A | 3.4646 | |
| 317 | L | A | 2.5187 | |
| 318 | K | A | -0.0643 | |
| 319 | V | A | 0.2826 | |
| 320 | K | A | -2.0325 | |
| 321 | E | A | -2.7998 | |
| 322 | S | A | -1.8751 | |
| 323 | Q | A | -1.8096 | |
| 324 | T | A | -1.0661 | |
| 325 | P | A | -0.5933 | |
| 326 | A | A | -0.2587 | |
| 327 | S | A | -0.4292 | |
| 328 | S | A | -0.1844 | |
| 329 | P | A | 0.3607 | |
| 330 | T | A | 1.0417 | |
| 331 | F | A | 2.4740 | |
| 332 | F | A | 2.5288 | |
| 333 | Q | A | 0.8977 | |
| 334 | A | A | 0.4145 | |
| 335 | E | A | -0.5510 | |
| 336 | L | A | 0.4217 | |
| 337 | W | A | 0.3151 | |
| 338 | I | A | -0.3743 | |
| 339 | K | A | -1.6110 | |
| 340 | E | A | -1.6113 | |
| 341 | L | A | -0.2351 | |
| 342 | T | A | -0.5803 | |
| 343 | S | A | -1.0083 | |
| 344 | V | A | -0.1798 | |
| 345 | Y | A | -0.4723 | |
| 346 | D | A | -1.8769 | |
| 347 | S | A | -2.0588 | |
| 348 | R | A | -3.1151 | |
| 349 | A | A | -2.5825 | |
| 350 | R | A | -4.0512 | |
| 351 | E | A | -4.7370 | |
| 352 | R | A | -3.8259 | |
| 353 | L | A | -2.9855 | |
| 354 | R | A | -5.1205 | |
| 355 | R | A | -4.8628 | |
| 356 | I | A | -3.2019 | |
| 357 | E | A | -4.3947 | |
| 358 | E | A | -4.1547 | |
| 359 | Q | A | -3.3607 | |
| 360 | K | A | -3.0131 | |
| 361 | A | A | -1.6007 | |
| 362 | L | A | -0.5047 | |
| 363 | A | A | -0.7041 | |
| 364 | L | A | -0.1693 | |
| 365 | Q | A | -1.0655 | |
| 366 | L | A | -0.7614 | |
| 367 | Q | A | -1.5500 | |
| 368 | N | A | -2.2090 | |
| 369 | Q | A | -3.1325 | |
| 370 | R | A | -3.6936 | |
| 371 | L | A | -2.4270 | |
| 372 | Q | A | -3.6556 | |
| 373 | E | A | -4.2614 | |
| 374 | Q | A | -3.1672 | |
| 375 | E | A | -3.1001 | |
| 376 | H | A | -2.5507 | |
| 377 | A | A | -1.0904 | |
| 378 | V | A | 0.3090 | |
| 379 | L | A | 0.7658 | |
| 380 | D | A | -0.8490 | |
| 381 | S | A | 0.2758 | |
| 382 | V | A | 1.7033 | |
| 383 | E | A | -0.2013 | |
| 384 | L | A | 0.7457 | |
| 385 | H | A | 0.1266 | |
| 386 | L | A | 0.9044 | |
| 387 | R | A | -0.4018 | |
| 388 | V | A | 1.1730 | |
| 389 | P | A | 0.6362 | |
| 390 | L | A | 0.5849 | |
| 391 | E | A | -2.0889 | |
| 392 | K | A | -2.7546 | |
| 393 | E | A | -1.8822 | |
| 394 | I | A | 0.8729 | |
| 395 | P | A | 1.0764 | |
| 396 | V | A | 1.8868 | |
| 397 | T | A | 0.9707 | |
| 398 | A | A | -0.0679 | |
| 399 | A | A | -0.8276 | |
| 400 | Q | A | -2.3096 | |
| 401 | E | A | -3.1632 | |
| 402 | T | A | -2.9005 | |
| 403 | R | A | -3.9437 | |
| 404 | K | A | -3.9217 | |
| 405 | K | A | -3.7075 | |
| 406 | S | A | -2.4545 | |
| 407 | H | A | -1.9770 | |
| 408 | Q | A | -1.5325 | |
| 409 | L | A | -0.0265 | |
| 410 | T | A | -1.0234 | |
| 411 | D | A | -2.6967 | |
| 412 | S | A | -2.6620 | |
| 413 | E | A | -3.8178 | |
| 414 | D | A | -3.9060 | |
| 415 | E | A | -3.4359 | |
| 416 | F | A | -1.4480 | |
| 417 | P | A | -1.1922 | |
| 418 | E | A | -2.0274 | |
| 419 | I | A | -1.6153 | |
| 420 | T | A | -2.1840 | |
| 421 | E | A | -3.5514 | |
| 422 | E | A | -3.6983 | |
| 423 | M | A | -2.8691 | |
| 424 | E | A | -3.3322 | |
| 425 | K | A | -4.1822 | |
| 426 | E | A | -3.3358 | |
| 427 | I | A | 0.0000 | |
| 428 | K | A | -3.3320 | |
| 429 | N | A | -3.3284 | |
| 430 | V | A | 0.0000 | |
| 431 | F | A | -2.0907 | |
| 432 | R | A | -3.2124 | |
| 433 | N | A | -2.7119 | |
| 434 | G | A | -2.7452 | |
| 435 | N | A | -3.0422 | |
| 436 | Q | A | -2.9480 | |
| 437 | D | A | -3.0316 | |
| 438 | E | A | -2.2498 | |
| 439 | V | A | -0.5855 | |
| 440 | L | A | -0.3421 | |
| 441 | S | A | 0.0000 | |
| 442 | E | A | -1.9088 | |
| 443 | A | A | -1.3789 | |
| 444 | F | A | -0.6400 | |
| 445 | R | A | -1.8040 | |
| 446 | L | A | -1.0439 | |
| 447 | T | A | -0.9858 | |
| 448 | I | A | 0.0000 | |
| 449 | T | A | -1.6079 | |
| 450 | R | A | -2.3101 | |
| 451 | K | A | -2.6307 | |
| 452 | D | A | -1.6595 | |
| 453 | I | A | 0.0000 | |
| 454 | Q | A | -1.5076 | |
| 455 | T | A | -0.6721 | |
| 456 | L | A | 0.0000 | |
| 457 | N | A | -0.7446 | |
| 458 | H | A | -0.6556 | |
| 459 | L | A | 0.7257 | |
| 460 | N | A | -0.0244 | |
| 461 | W | A | 0.9395 | |
| 462 | L | A | 0.0000 | |
| 463 | N | A | -0.9450 | |
| 464 | D | A | -1.2982 | |
| 465 | E | A | -1.1305 | |
| 466 | I | A | 0.0000 | |
| 467 | I | A | 0.0000 | |
| 468 | N | A | 0.0000 | |
| 469 | F | A | 0.0000 | |
| 470 | Y | A | 0.0000 | |
| 471 | M | A | 0.0000 | |
| 472 | N | A | -0.4792 | |
| 473 | M | A | 0.0000 | |
| 474 | L | A | 0.0000 | |
| 475 | M | A | -0.9261 | |
| 476 | E | A | -2.0580 | |
| 477 | R | A | 0.0000 | |
| 478 | S | A | -1.9582 | |
| 479 | K | A | -3.1988 | |
| 480 | E | A | -3.5867 | |
| 481 | K | A | -3.0462 | |
| 482 | G | A | -1.9399 | |
| 483 | F | A | -1.3718 | |
| 484 | P | A | 0.0000 | |
| 485 | S | A | -1.0103 | |
| 486 | V | A | 0.0000 | |
| 487 | H | A | -0.3343 | |
| 488 | A | A | 0.0000 | |
| 489 | F | A | 0.0000 | |
| 490 | N | A | -0.4024 | |
| 491 | T | A | 0.0000 | |
| 492 | F | A | 1.2962 | |
| 493 | F | A | 0.0000 | |
| 494 | F | A | 0.0000 | |
| 495 | T | A | -0.2739 | |
| 496 | K | A | -0.6693 | |
| 497 | L | A | 0.0000 | |
| 498 | K | A | -2.0187 | |
| 499 | T | A | -1.0742 | |
| 500 | A | A | -0.9055 | |
| 501 | G | A | -1.1165 | |
| 502 | Y | A | -1.4009 | |
| 503 | Q | A | -1.6852 | |
| 504 | A | A | -1.2095 | |
| 505 | V | A | 0.0000 | |
| 506 | K | A | -1.9201 | |
| 507 | R | A | -2.5385 | |
| 508 | W | A | -1.2154 | |
| 509 | T | A | 0.0000 | |
| 510 | K | A | -3.1043 | |
| 511 | K | A | -2.6684 | |
| 512 | V | A | -1.3299 | |
| 513 | D | A | -1.4412 | |
| 514 | V | A | 0.0000 | |
| 515 | F | A | -0.0590 | |
| 516 | S | A | -0.2051 | |
| 517 | V | A | -0.1856 | |
| 518 | D | A | -0.8115 | |
| 519 | I | A | 0.0000 | |
| 520 | L | A | 0.0000 | |
| 521 | L | A | 0.0000 | |
| 522 | V | A | 0.0000 | |
| 523 | P | A | 0.0000 | |
| 524 | I | A | 0.0000 | |
| 525 | H | A | 0.3797 | |
| 526 | L | A | 0.8236 | |
| 527 | G | A | 0.6134 | |
| 528 | V | A | 1.7456 | |
| 529 | H | A | 0.9040 | |
| 530 | W | A | 0.0000 | |
| 531 | C | A | 0.0000 | |
| 532 | L | A | 0.0000 | |
| 533 | A | A | 0.0000 | |
| 534 | V | A | 0.0000 | |
| 535 | V | A | 0.0000 | |
| 536 | D | A | 0.0000 | |
| 537 | F | A | -1.1538 | |
| 538 | R | A | -2.2341 | |
| 539 | R | A | -2.8064 | |
| 540 | K | A | -2.1729 | |
| 541 | S | A | 0.0000 | |
| 542 | I | A | 0.0000 | |
| 543 | T | A | 0.0000 | |
| 544 | Y | A | 0.0000 | |
| 545 | Y | A | -0.0920 | |
| 546 | D | A | 0.0000 | |
| 547 | S | A | 0.0000 | |
| 548 | M | A | 0.1813 | |
| 549 | G | A | -0.6958 | |
| 550 | G | A | 0.1963 | |
| 551 | I | A | 0.8640 | |
| 552 | N | A | -0.2246 | |
| 553 | N | A | -0.8428 | |
| 554 | E | A | -2.2096 | |
| 555 | A | A | 0.0000 | |
| 556 | C | A | 0.0000 | |
| 557 | R | A | -2.0903 | |
| 558 | I | A | -1.5220 | |
| 559 | L | A | 0.0000 | |
| 560 | L | A | -1.0568 | |
| 561 | Q | A | -1.5497 | |
| 562 | Y | A | 0.0000 | |
| 563 | L | A | 0.0000 | |
| 564 | K | A | -1.6835 | |
| 565 | Q | A | -1.6892 | |
| 566 | E | A | 0.0000 | |
| 567 | S | A | 0.0000 | |
| 568 | V | A | -1.7033 | |
| 569 | D | A | -1.6039 | |
| 570 | K | A | -1.9950 | |
| 571 | K | A | -2.5691 | |
| 572 | R | A | -3.2643 | |
| 573 | K | A | -3.7773 | |
| 574 | E | A | -3.4014 | |
| 575 | F | A | -2.5314 | |
| 576 | D | A | -2.7925 | |
| 577 | T | A | -2.0208 | |
| 578 | N | A | -2.1250 | |
| 579 | G | A | -1.7709 | |
| 580 | W | A | -1.3760 | |
| 581 | Q | A | -0.7033 | |
| 582 | L | A | -0.0373 | |
| 583 | F | A | 0.5736 | |
| 584 | S | A | -0.0629 | |
| 585 | K | A | -1.3142 | |
| 586 | K | A | -2.3660 | |
| 587 | S | A | -1.9958 | |
| 588 | Q | A | -2.6275 | |
| 589 | E | A | -2.6601 | |
| 590 | I | A | 0.0000 | |
| 591 | P | A | -0.9216 | |
| 592 | Q | A | -0.6825 | |
| 593 | Q | A | 0.0000 | |
| 594 | M | A | 0.4564 | |
| 595 | N | A | 0.1601 | |
| 596 | G | A | 0.3160 | |
| 597 | S | A | 0.0000 | |
| 598 | D | A | 0.0000 | |
| 599 | C | A | 0.0000 | |
| 600 | G | A | 0.0000 | |
| 601 | M | A | 0.0000 | |
| 602 | F | A | 0.0000 | |
| 603 | A | A | 0.0000 | |
| 604 | C | A | 0.0000 | |
| 605 | K | A | 0.0000 | |
| 606 | Y | A | 0.0000 | |
| 607 | A | A | 0.0000 | |
| 608 | D | A | 0.0000 | |
| 609 | C | A | -1.0303 | |
| 610 | I | A | -0.8203 | |
| 611 | T | A | 0.0000 | |
| 612 | K | A | -1.6101 | |
| 613 | D | A | -2.5247 | |
| 614 | R | A | -2.5530 | |
| 615 | P | A | -1.4386 | |
| 616 | I | A | -0.8324 | |
| 617 | N | A | -1.3412 | |
| 618 | F | A | 0.0000 | |
| 619 | T | A | -0.6792 | |
| 620 | Q | A | -0.7528 | |
| 621 | Q | A | -1.3211 | |
| 622 | H | A | -0.8557 | |
| 623 | M | A | 0.0000 | |
| 624 | P | A | -0.6857 | |
| 625 | Y | A | -0.5350 | |
| 626 | F | A | 0.0000 | |
| 627 | R | A | 0.0000 | |
| 628 | K | A | -0.9353 | |
| 629 | R | A | 0.0000 | |
| 630 | M | A | 0.0000 | |
| 631 | V | A | 0.0000 | |
| 632 | W | A | -0.6907 | |
| 633 | E | A | 0.0000 | |
| 634 | I | A | 0.0000 | |
| 635 | L | A | -1.0435 | |
| 636 | H | A | -1.6394 | |
| 637 | R | A | -2.8746 | |
| 638 | K | A | -2.3257 | |
| 639 | L | A | -0.8826 | |
| 640 | L | A | 0.0394 |
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 | -0.7858 | 6.659 | View | CSV | PDB |
| 4.5 | -0.8671 | 6.6296 | View | CSV | PDB |
| 5.0 | -0.9691 | 6.5934 | View | CSV | PDB |
| 5.5 | -1.0698 | 6.5564 | View | CSV | PDB |
| 6.0 | -1.1457 | 6.5243 | View | CSV | PDB |
| 6.5 | -1.1827 | 6.5025 | View | CSV | PDB |
| 7.0 | -1.1833 | 6.4916 | View | CSV | PDB |
| 7.5 | -1.161 | 6.4873 | View | CSV | PDB |
| 8.0 | -1.1271 | 6.4859 | View | CSV | PDB |
| 8.5 | -1.0851 | 6.4854 | View | CSV | PDB |
| 9.0 | -1.034 | 6.4852 | 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