| Chain sequence(s) | MMDQARSAFSNLFGGEPLSYTRFSLARQVDGDNSHVEMKLAADEEENADSNMKASVRKPKRFNGRLCFATIAVVIFFLIGFMIGYLGYCKRVEQKEECVRLAEAEEADKSENDETEYVPKSSRLFWADLKTLLSEKLNSIEFTDIIKQLSQNTYTPREAGSQKDENLAYYIENLFHDFKFSKVWRDEHYVKIQVKNSVSQNLVTINSGSNIDPVEAPEGYVAFSKAGEVTGKLVHANFGTKKDFEELNYSVNGSLVIVRAGKITFAEKVANAQSFNAIGVLIYMDRNTFPVVEADLQFFGHAHLGTGDPYTPGFPSFNHTQFPPSQSSGLPSIPVQTISRAAAEKLFKNMEGNCPPSWNIDSSCKLELSQNQNVKLTVNNVLKETRILNIFGVIKGYEEPDRYIVVGAQRDAWGPGVAKSSVGTGLLLKLAQVFSDMISKDGFRPSRSIIFASWTAGDYGAVGATEWLEGYLSSLHLKAFTYINLDKVVLGTSNFKVSASPLLYTLMGKIMQDVKHPIDGKYLYRDSNWISKIEELSLDNAAFPFLAYSGIPAVSFCFCEDEDYPYLGTKLDTYEILIQKVPQLNQMVRTAAEVAGQFIIKLTHDIELTLDYEMYNSKLLSFMKDLNQFKADIKDMGLSLQWLYSARGDYFRATSRLTTDFHNAEKTNRFVMREINDRIMKVEYHFLSPYVSPRESPFRHIFWGSGSHTLSALVENLRLRQKNITAFNETLFRNQLALATWTIQGVANALSGDIWNIDNEF 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:09)
[INFO] FoldX: Starting FoldX energy minimization (00:00:09)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:42:34)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fba3d24a633eec/tmp/folded.pdb (00:42:34)
[INFO] Main: Simulation completed successfully. (00:54:04)
|
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 | 0.4056 | |
| 2 | M | A | -0.1476 | |
| 3 | D | A | -2.0278 | |
| 4 | Q | A | -1.7813 | |
| 5 | A | A | -1.0060 | |
| 6 | R | A | -1.9404 | |
| 7 | S | A | -1.3491 | |
| 8 | A | A | -0.1260 | |
| 9 | F | A | 1.3247 | |
| 10 | S | A | 0.3349 | |
| 11 | N | A | -0.1517 | |
| 12 | L | A | 2.0557 | |
| 13 | F | A | 2.0820 | |
| 14 | G | A | -0.1207 | |
| 15 | G | A | -0.8278 | |
| 16 | E | A | -1.8035 | |
| 17 | P | A | -0.4384 | |
| 18 | L | A | 1.1291 | |
| 19 | S | A | 0.5751 | |
| 20 | Y | A | 1.3260 | |
| 21 | T | A | 0.3399 | |
| 22 | R | A | -0.4899 | |
| 23 | F | A | 1.5317 | |
| 24 | S | A | 0.7442 | |
| 25 | L | A | 1.1230 | |
| 26 | A | A | -0.0088 | |
| 27 | R | A | -1.7249 | |
| 28 | Q | A | -1.5638 | |
| 29 | V | A | -0.4984 | |
| 30 | D | A | -2.2403 | |
| 31 | G | A | -2.3158 | |
| 32 | D | A | -3.0253 | |
| 33 | N | A | -2.5984 | |
| 34 | S | A | -1.5761 | |
| 35 | H | A | -1.2120 | |
| 36 | V | A | 0.2649 | |
| 37 | E | A | -1.0425 | |
| 38 | M | A | 0.1230 | |
| 39 | K | A | -0.6843 | |
| 40 | L | A | 0.6221 | |
| 41 | A | A | -0.2128 | |
| 42 | A | A | -1.1825 | |
| 43 | D | A | -3.0987 | |
| 44 | E | A | -4.2002 | |
| 45 | E | A | -4.3232 | |
| 46 | E | A | -3.9925 | |
| 47 | N | A | -3.1849 | |
| 48 | A | A | -1.9259 | |
| 49 | D | A | -2.4000 | |
| 50 | S | A | -1.5738 | |
| 51 | N | A | -1.6527 | |
| 52 | M | A | -0.4521 | |
| 53 | K | A | -1.4884 | |
| 54 | A | A | -0.2377 | |
| 55 | S | A | -0.0911 | |
| 56 | V | A | 0.4175 | |
| 57 | R | A | -2.1032 | |
| 58 | K | A | -2.6657 | |
| 59 | P | A | -2.5458 | |
| 60 | K | A | -2.9217 | |
| 61 | R | A | -2.1795 | |
| 62 | F | A | -0.0780 | |
| 63 | N | A | -1.3374 | |
| 64 | G | A | -0.5104 | |
| 65 | R | A | -0.5977 | |
| 66 | L | A | 1.6815 | |
| 67 | C | A | 2.1533 | |
| 68 | F | A | 2.9486 | |
| 69 | A | A | 2.4098 | |
| 70 | T | A | 2.9799 | |
| 71 | I | A | 4.5153 | |
| 72 | A | A | 3.9801 | |
| 73 | V | A | 4.9754 | |
| 74 | V | A | 5.2397 | |
| 75 | I | A | 5.4013 | |
| 76 | F | A | 5.7890 | |
| 77 | F | A | 5.6058 | |
| 78 | L | A | 5.1360 | |
| 79 | I | A | 5.0062 | |
| 80 | G | A | 3.8973 | |
| 81 | F | A | 4.6211 | |
| 82 | M | A | 4.0247 | |
| 83 | I | A | 3.9572 | |
| 84 | G | A | 2.8112 | |
| 85 | Y | A | 3.1334 | |
| 86 | L | A | 2.5748 | |
| 87 | G | A | 1.4362 | |
| 88 | Y | A | 1.5535 | |
| 89 | C | A | 0.1327 | |
| 90 | K | A | -1.6475 | |
| 91 | R | A | -1.9902 | |
| 92 | V | A | -1.2086 | |
| 93 | E | A | -3.1894 | |
| 94 | Q | A | -3.6850 | |
| 95 | K | A | -3.7713 | |
| 96 | E | A | -3.7072 | |
| 97 | E | A | -2.6942 | |
| 98 | C | A | -0.2095 | |
| 99 | V | A | 0.9087 | |
| 100 | R | A | -0.4963 | |
| 101 | L | A | 0.7965 | |
| 102 | A | A | -0.5492 | |
| 103 | E | A | -2.2880 | |
| 104 | A | A | -1.8858 | |
| 105 | E | A | -3.1234 | |
| 106 | E | A | -3.5001 | |
| 107 | A | A | -2.4991 | |
| 108 | D | A | -3.2869 | |
| 109 | K | A | -3.5337 | |
| 110 | S | A | -2.9342 | |
| 111 | E | A | -3.8637 | |
| 112 | N | A | -3.7671 | |
| 113 | D | A | -4.0489 | |
| 114 | E | A | -3.6652 | |
| 115 | T | A | -1.9539 | |
| 116 | E | A | -1.5458 | |
| 117 | Y | A | 0.6202 | |
| 118 | V | A | 1.2131 | |
| 119 | P | A | -0.1590 | |
| 120 | K | A | -1.4585 | |
| 121 | S | A | -1.3056 | |
| 122 | S | A | -1.3354 | |
| 123 | R | A | -1.4917 | |
| 124 | L | A | -0.0617 | |
| 125 | F | A | 1.4124 | |
| 126 | W | A | 0.5469 | |
| 127 | A | A | 0.1480 | |
| 128 | D | A | -0.5304 | |
| 129 | L | A | 0.0000 | |
| 130 | K | A | -0.7045 | |
| 131 | T | A | -1.0624 | |
| 132 | L | A | -1.2190 | |
| 133 | L | A | 0.0000 | |
| 134 | S | A | -1.6750 | |
| 135 | E | A | -2.5118 | |
| 136 | K | A | -1.9209 | |
| 137 | L | A | 0.0000 | |
| 138 | N | A | -2.5285 | |
| 139 | S | A | -1.7304 | |
| 140 | I | A | -1.8957 | |
| 141 | E | A | -2.6574 | |
| 142 | F | A | 0.0000 | |
| 143 | T | A | -2.0381 | |
| 144 | D | A | -2.9762 | |
| 145 | I | A | -1.8199 | |
| 146 | I | A | 0.0000 | |
| 147 | K | A | -3.0408 | |
| 148 | Q | A | -2.3799 | |
| 149 | L | A | 0.0000 | |
| 150 | S | A | -1.9628 | |
| 151 | Q | A | -2.2334 | |
| 152 | N | A | -1.9311 | |
| 153 | T | A | -1.2518 | |
| 154 | Y | A | -1.3072 | |
| 155 | T | A | -1.0455 | |
| 156 | P | A | -1.1067 | |
| 157 | R | A | 0.0000 | |
| 158 | E | A | -0.8580 | |
| 159 | A | A | 0.0000 | |
| 160 | G | A | -1.1227 | |
| 161 | S | A | -1.2788 | |
| 162 | Q | A | -1.8477 | |
| 163 | K | A | -1.6813 | |
| 164 | D | A | 0.0000 | |
| 165 | E | A | -1.1218 | |
| 166 | N | A | -1.0543 | |
| 167 | L | A | 0.0000 | |
| 168 | A | A | 0.0000 | |
| 169 | Y | A | -0.1947 | |
| 170 | Y | A | -0.0644 | |
| 171 | I | A | 0.0000 | |
| 172 | E | A | -1.0720 | |
| 173 | N | A | -1.9141 | |
| 174 | L | A | -1.4129 | |
| 175 | F | A | 0.0000 | |
| 176 | H | A | -2.9624 | |
| 177 | D | A | -3.0260 | |
| 178 | F | A | -2.2033 | |
| 179 | K | A | -3.0903 | |
| 180 | F | A | 0.0000 | |
| 181 | S | A | -1.8670 | |
| 182 | K | A | -2.2589 | |
| 183 | V | A | -1.3891 | |
| 184 | W | A | -1.0052 | |
| 185 | R | A | -1.5494 | |
| 186 | D | A | -1.6436 | |
| 187 | E | A | -2.1288 | |
| 188 | H | A | 0.0000 | |
| 189 | Y | A | -0.7836 | |
| 190 | V | A | 0.0000 | |
| 191 | K | A | -1.1359 | |
| 192 | I | A | 0.0000 | |
| 193 | Q | A | 0.0000 | |
| 194 | V | A | -0.1038 | |
| 195 | K | A | -0.7605 | |
| 196 | N | A | -0.2359 | |
| 197 | S | A | 0.2210 | |
| 198 | V | A | 1.2049 | |
| 199 | S | A | 0.1192 | |
| 200 | Q | A | -0.9584 | |
| 201 | N | A | 0.0000 | |
| 202 | L | A | -0.4870 | |
| 203 | V | A | 0.0000 | |
| 204 | T | A | 0.0000 | |
| 205 | I | A | 0.0000 | |
| 206 | N | A | -1.0610 | |
| 207 | S | A | -1.2611 | |
| 208 | G | A | -1.1918 | |
| 209 | S | A | -0.9137 | |
| 210 | N | A | -1.2805 | |
| 211 | I | A | -0.1683 | |
| 212 | D | A | -0.9245 | |
| 213 | P | A | -0.5239 | |
| 214 | V | A | -0.3652 | |
| 215 | E | A | -0.6636 | |
| 216 | A | A | -0.4921 | |
| 217 | P | A | 0.0000 | |
| 218 | E | A | -1.6842 | |
| 219 | G | A | 0.0000 | |
| 220 | Y | A | 0.0000 | |
| 221 | V | A | 0.0000 | |
| 222 | A | A | 0.0000 | |
| 223 | F | A | 0.0000 | |
| 224 | S | A | 0.0000 | |
| 225 | K | A | -1.4398 | |
| 226 | A | A | -0.8995 | |
| 227 | G | A | -1.4072 | |
| 228 | E | A | -1.9366 | |
| 229 | V | A | -0.7186 | |
| 230 | T | A | -0.7745 | |
| 231 | G | A | 0.0000 | |
| 232 | K | A | -1.9145 | |
| 233 | L | A | 0.0000 | |
| 234 | V | A | 0.0000 | |
| 235 | H | A | 0.0000 | |
| 236 | A | A | 0.0000 | |
| 237 | N | A | 0.0000 | |
| 238 | F | A | -0.5066 | |
| 239 | G | A | 0.0000 | |
| 240 | T | A | -1.8559 | |
| 241 | K | A | -3.2136 | |
| 242 | K | A | -3.5597 | |
| 243 | D | A | 0.0000 | |
| 244 | F | A | 0.0000 | |
| 245 | E | A | -3.7057 | |
| 246 | E | A | -3.3128 | |
| 247 | L | A | -1.9257 | |
| 248 | N | A | -1.8055 | |
| 249 | Y | A | -1.0851 | |
| 250 | S | A | -1.1003 | |
| 251 | V | A | 0.0000 | |
| 252 | N | A | -1.9804 | |
| 253 | G | A | -1.3025 | |
| 254 | S | A | 0.0000 | |
| 255 | L | A | 0.0000 | |
| 256 | V | A | 0.0000 | |
| 257 | I | A | 0.0000 | |
| 258 | V | A | 0.0000 | |
| 259 | R | A | 0.0000 | |
| 260 | A | A | 0.0000 | |
| 261 | G | A | -0.9579 | |
| 262 | K | A | -1.6511 | |
| 263 | I | A | -0.6847 | |
| 264 | T | A | -0.5409 | |
| 265 | F | A | -0.1355 | |
| 266 | A | A | 0.0000 | |
| 267 | E | A | -0.5240 | |
| 268 | K | A | 0.0000 | |
| 269 | V | A | 0.0000 | |
| 270 | A | A | -0.5668 | |
| 271 | N | A | 0.0000 | |
| 272 | A | A | 0.0000 | |
| 273 | Q | A | -1.1234 | |
| 274 | S | A | -1.0134 | |
| 275 | F | A | -1.2446 | |
| 276 | N | A | -1.8213 | |
| 277 | A | A | 0.0000 | |
| 278 | I | A | -0.5150 | |
| 279 | G | A | 0.0000 | |
| 280 | V | A | 0.0000 | |
| 281 | L | A | 0.0000 | |
| 282 | I | A | 0.0000 | |
| 283 | Y | A | 0.0000 | |
| 284 | M | A | 0.0000 | |
| 285 | D | A | 0.0000 | |
| 286 | R | A | -2.2116 | |
| 287 | N | A | -2.6816 | |
| 288 | T | A | -2.1765 | |
| 289 | F | A | 0.0000 | |
| 290 | P | A | -1.3777 | |
| 291 | V | A | 0.0000 | |
| 292 | V | A | 0.5153 | |
| 293 | E | A | -1.2871 | |
| 294 | A | A | -1.5606 | |
| 295 | D | A | -2.1011 | |
| 296 | L | A | -1.4126 | |
| 297 | Q | A | -1.3817 | |
| 298 | F | A | 0.0000 | |
| 299 | F | A | -0.2016 | |
| 300 | G | A | -0.1056 | |
| 301 | H | A | 0.0000 | |
| 302 | A | A | 0.0000 | |
| 303 | H | A | 0.0000 | |
| 304 | L | A | 0.3486 | |
| 305 | G | A | 0.0000 | |
| 306 | T | A | 0.0000 | |
| 307 | G | A | 0.0000 | |
| 308 | D | A | 0.0000 | |
| 309 | P | A | 0.0000 | |
| 310 | Y | A | -0.4632 | |
| 311 | T | A | -0.0812 | |
| 312 | P | A | 0.0000 | |
| 313 | G | A | -0.7270 | |
| 314 | F | A | 0.6730 | |
| 315 | P | A | 0.5712 | |
| 316 | S | A | 0.0000 | |
| 317 | F | A | 0.6536 | |
| 318 | N | A | -1.4866 | |
| 319 | H | A | -1.2229 | |
| 320 | T | A | -0.9090 | |
| 321 | Q | A | -1.2254 | |
| 322 | F | A | 0.3124 | |
| 323 | P | A | -0.3468 | |
| 324 | P | A | -0.5124 | |
| 325 | S | A | 0.0000 | |
| 326 | Q | A | -1.6560 | |
| 327 | S | A | -1.2178 | |
| 328 | S | A | -0.9911 | |
| 329 | G | A | -0.3003 | |
| 330 | L | A | -0.2239 | |
| 331 | P | A | -0.4390 | |
| 332 | S | A | -0.5816 | |
| 333 | I | A | 0.0000 | |
| 334 | P | A | 0.0000 | |
| 335 | V | A | 0.0000 | |
| 336 | Q | A | 0.0000 | |
| 337 | T | A | 0.0000 | |
| 338 | I | A | 0.0000 | |
| 339 | S | A | 0.0000 | |
| 340 | R | A | -1.5798 | |
| 341 | A | A | -1.4052 | |
| 342 | A | A | 0.0000 | |
| 343 | A | A | 0.0000 | |
| 344 | E | A | -2.0390 | |
| 345 | K | A | -1.8141 | |
| 346 | L | A | 0.0000 | |
| 347 | F | A | 0.0000 | |
| 348 | K | A | -2.7375 | |
| 349 | N | A | -2.0454 | |
| 350 | M | A | 0.0000 | |
| 351 | E | A | -2.9975 | |
| 352 | G | A | -2.0389 | |
| 353 | N | A | -2.0665 | |
| 354 | C | A | -1.3493 | |
| 355 | P | A | -0.7629 | |
| 356 | P | A | -0.9874 | |
| 357 | S | A | -0.7073 | |
| 358 | W | A | 0.0000 | |
| 359 | N | A | -1.7382 | |
| 360 | I | A | -1.5492 | |
| 361 | D | A | -1.8297 | |
| 362 | S | A | -1.0316 | |
| 363 | S | A | -1.3085 | |
| 364 | C | A | 0.0000 | |
| 365 | K | A | -2.1072 | |
| 366 | L | A | -1.1782 | |
| 367 | E | A | -1.7153 | |
| 368 | L | A | 0.0000 | |
| 369 | S | A | -2.2026 | |
| 370 | Q | A | -2.4169 | |
| 371 | N | A | -2.3361 | |
| 372 | Q | A | -2.0524 | |
| 373 | N | A | -1.5814 | |
| 374 | V | A | 0.0000 | |
| 375 | K | A | -0.8152 | |
| 376 | L | A | 0.0000 | |
| 377 | T | A | -1.0642 | |
| 378 | V | A | 0.0000 | |
| 379 | N | A | -0.7432 | |
| 380 | N | A | 0.0000 | |
| 381 | V | A | 0.2860 | |
| 382 | L | A | -0.1092 | |
| 383 | K | A | -1.5792 | |
| 384 | E | A | -2.5038 | |
| 385 | T | A | -1.5199 | |
| 386 | R | A | -1.3975 | |
| 387 | I | A | 0.0000 | |
| 388 | L | A | 0.0000 | |
| 389 | N | A | 0.0000 | |
| 390 | I | A | 0.0000 | |
| 391 | F | A | 0.0000 | |
| 392 | G | A | 0.0000 | |
| 393 | V | A | 0.0000 | |
| 394 | I | A | 0.0000 | |
| 395 | K | A | -1.8976 | |
| 396 | G | A | 0.0000 | |
| 397 | Y | A | -0.4491 | |
| 398 | E | A | -1.1271 | |
| 399 | E | A | 0.0000 | |
| 400 | P | A | -1.0452 | |
| 401 | D | A | -1.2420 | |
| 402 | R | A | 0.0000 | |
| 403 | Y | A | -0.3587 | |
| 404 | I | A | 0.0000 | |
| 405 | V | A | 0.0000 | |
| 406 | V | A | 0.0000 | |
| 407 | G | A | 0.0000 | |
| 408 | A | A | 0.0000 | |
| 409 | Q | A | 0.0000 | |
| 410 | R | A | 0.0000 | |
| 411 | D | A | 0.0000 | |
| 412 | A | A | 0.0000 | |
| 413 | W | A | 0.0000 | |
| 414 | G | A | 0.0000 | |
| 415 | P | A | -0.7794 | |
| 416 | G | A | 0.0000 | |
| 417 | V | A | 0.0000 | |
| 418 | A | A | 0.0000 | |
| 419 | K | A | -0.3761 | |
| 420 | S | A | 0.0000 | |
| 421 | S | A | 0.0000 | |
| 422 | V | A | 0.0000 | |
| 423 | G | A | 0.0000 | |
| 424 | T | A | 0.0000 | |
| 425 | G | A | 0.0000 | |
| 426 | L | A | 0.0000 | |
| 427 | L | A | 0.0000 | |
| 428 | L | A | 0.0000 | |
| 429 | K | A | -0.6849 | |
| 430 | L | A | 0.0000 | |
| 431 | A | A | 0.0000 | |
| 432 | Q | A | -1.1500 | |
| 433 | V | A | 0.0000 | |
| 434 | F | A | 0.0000 | |
| 435 | S | A | -1.4298 | |
| 436 | D | A | -1.9970 | |
| 437 | M | A | 0.0000 | |
| 438 | I | A | -1.4583 | |
| 439 | S | A | -1.9287 | |
| 440 | K | A | -2.5142 | |
| 441 | D | A | -2.1283 | |
| 442 | G | A | -1.9659 | |
| 443 | F | A | 0.0000 | |
| 444 | R | A | -2.2452 | |
| 445 | P | A | 0.0000 | |
| 446 | S | A | 0.0000 | |
| 447 | R | A | 0.0000 | |
| 448 | S | A | 0.0000 | |
| 449 | I | A | 0.0000 | |
| 450 | I | A | 0.0000 | |
| 451 | F | A | 0.0000 | |
| 452 | A | A | 0.0000 | |
| 453 | S | A | 0.0000 | |
| 454 | W | A | 0.0000 | |
| 455 | T | A | 0.0000 | |
| 456 | A | A | 0.0000 | |
| 457 | G | A | -0.4801 | |
| 458 | D | A | 0.0000 | |
| 459 | Y | A | 0.0000 | |
| 460 | G | A | 0.0000 | |
| 461 | A | A | 0.0000 | |
| 462 | V | A | 0.0000 | |
| 463 | G | A | 0.0000 | |
| 464 | A | A | 0.0000 | |
| 465 | T | A | 0.0000 | |
| 466 | E | A | 0.0000 | |
| 467 | W | A | 0.0000 | |
| 468 | L | A | 0.0000 | |
| 469 | E | A | 0.0000 | |
| 470 | G | A | 0.2820 | |
| 471 | Y | A | 0.8333 | |
| 472 | L | A | 0.6291 | |
| 473 | S | A | 0.2379 | |
| 474 | S | A | 0.3310 | |
| 475 | L | A | 0.0000 | |
| 476 | H | A | 0.2635 | |
| 477 | L | A | 0.5002 | |
| 478 | K | A | -0.4092 | |
| 479 | A | A | 0.0000 | |
| 480 | F | A | 0.0000 | |
| 481 | T | A | 0.0000 | |
| 482 | Y | A | 0.0000 | |
| 483 | I | A | 0.0000 | |
| 484 | N | A | 0.0000 | |
| 485 | L | A | 0.0000 | |
| 486 | D | A | -0.4647 | |
| 487 | K | A | -0.5416 | |
| 488 | V | A | 0.0000 | |
| 489 | V | A | 0.0000 | |
| 490 | L | A | 0.0000 | |
| 491 | G | A | 0.0000 | |
| 492 | T | A | -0.5894 | |
| 493 | S | A | -0.7476 | |
| 494 | N | A | -0.9426 | |
| 495 | F | A | -0.4353 | |
| 496 | K | A | -1.1812 | |
| 497 | V | A | 0.0000 | |
| 498 | S | A | 0.0000 | |
| 499 | A | A | 0.0000 | |
| 500 | S | A | 0.0000 | |
| 501 | P | A | 0.0000 | |
| 502 | L | A | 0.0000 | |
| 503 | L | A | 0.0000 | |
| 504 | Y | A | 0.0000 | |
| 505 | T | A | -0.3964 | |
| 506 | L | A | 0.0000 | |
| 507 | M | A | 0.0000 | |
| 508 | G | A | 0.0000 | |
| 509 | K | A | -1.9148 | |
| 510 | I | A | 0.0000 | |
| 511 | M | A | 0.0000 | |
| 512 | Q | A | -2.0877 | |
| 513 | D | A | -1.7104 | |
| 514 | V | A | 0.0000 | |
| 515 | K | A | -2.0392 | |
| 516 | H | A | 0.0000 | |
| 517 | P | A | -0.5731 | |
| 518 | I | A | 0.3272 | |
| 519 | D | A | -0.9015 | |
| 520 | G | A | -1.2969 | |
| 521 | K | A | -2.2180 | |
| 522 | Y | A | -1.4063 | |
| 523 | L | A | 0.0000 | |
| 524 | Y | A | -1.5926 | |
| 525 | R | A | -2.1171 | |
| 526 | D | A | -1.9674 | |
| 527 | S | A | -1.3075 | |
| 528 | N | A | -1.8530 | |
| 529 | W | A | 0.0000 | |
| 530 | I | A | -0.4439 | |
| 531 | S | A | -1.2126 | |
| 532 | K | A | -2.4070 | |
| 533 | I | A | -1.7418 | |
| 534 | E | A | -2.7099 | |
| 535 | E | A | -2.6908 | |
| 536 | L | A | 0.0000 | |
| 537 | S | A | -1.3307 | |
| 538 | L | A | -0.8908 | |
| 539 | D | A | -1.7308 | |
| 540 | N | A | -1.3457 | |
| 541 | A | A | 0.0000 | |
| 542 | A | A | 0.0000 | |
| 543 | F | A | 0.0000 | |
| 544 | P | A | 0.0000 | |
| 545 | F | A | 0.0000 | |
| 546 | L | A | 0.0000 | |
| 547 | A | A | 0.0000 | |
| 548 | Y | A | 0.0000 | |
| 549 | S | A | 0.0000 | |
| 550 | G | A | 0.0000 | |
| 551 | I | A | 0.0000 | |
| 552 | P | A | 0.0000 | |
| 553 | A | A | 0.0000 | |
| 554 | V | A | 0.0000 | |
| 555 | S | A | 0.0000 | |
| 556 | F | A | 0.0000 | |
| 557 | C | A | -0.2996 | |
| 558 | F | A | 0.0000 | |
| 559 | C | A | -1.5207 | |
| 560 | E | A | -2.7272 | |
| 561 | D | A | -3.4640 | |
| 562 | E | A | -3.8679 | |
| 563 | D | A | -3.2363 | |
| 564 | Y | A | 0.0000 | |
| 565 | P | A | -0.7246 | |
| 566 | Y | A | 0.0000 | |
| 567 | L | A | -0.1945 | |
| 568 | G | A | -0.1741 | |
| 569 | T | A | 0.0000 | |
| 570 | K | A | -1.1481 | |
| 571 | L | A | -0.6081 | |
| 572 | D | A | 0.0000 | |
| 573 | T | A | -0.8053 | |
| 574 | Y | A | 0.0000 | |
| 575 | E | A | -2.0528 | |
| 576 | I | A | -1.0019 | |
| 577 | L | A | 0.0000 | |
| 578 | I | A | -0.8837 | |
| 579 | Q | A | -2.0005 | |
| 580 | K | A | -2.1241 | |
| 581 | V | A | 0.0000 | |
| 582 | P | A | -1.0057 | |
| 583 | Q | A | -0.7974 | |
| 584 | L | A | 0.0000 | |
| 585 | N | A | -1.3047 | |
| 586 | Q | A | -1.2255 | |
| 587 | M | A | 0.0000 | |
| 588 | V | A | 0.0000 | |
| 589 | R | A | -1.1580 | |
| 590 | T | A | 0.0000 | |
| 591 | A | A | 0.0000 | |
| 592 | A | A | 0.0000 | |
| 593 | E | A | -0.7155 | |
| 594 | V | A | 0.0000 | |
| 595 | A | A | 0.0000 | |
| 596 | G | A | 0.0000 | |
| 597 | Q | A | 0.0000 | |
| 598 | F | A | 0.0000 | |
| 599 | I | A | 0.0000 | |
| 600 | I | A | 0.0000 | |
| 601 | K | A | -0.3664 | |
| 602 | L | A | 0.0000 | |
| 603 | T | A | 0.0000 | |
| 604 | H | A | -0.4893 | |
| 605 | D | A | -0.2359 | |
| 606 | I | A | -0.7728 | |
| 607 | E | A | -0.8722 | |
| 608 | L | A | 0.0000 | |
| 609 | T | A | -0.3254 | |
| 610 | L | A | 0.0000 | |
| 611 | D | A | -0.7835 | |
| 612 | Y | A | 0.0000 | |
| 613 | E | A | -1.0373 | |
| 614 | M | A | -0.7128 | |
| 615 | Y | A | 0.0000 | |
| 616 | N | A | -0.0648 | |
| 617 | S | A | -0.1364 | |
| 618 | K | A | -0.5579 | |
| 619 | L | A | 0.0000 | |
| 620 | L | A | -0.1430 | |
| 621 | S | A | -0.9377 | |
| 622 | F | A | 0.0000 | |
| 623 | M | A | 0.0000 | |
| 624 | K | A | -2.6022 | |
| 625 | D | A | -2.5650 | |
| 626 | L | A | 0.0000 | |
| 627 | N | A | -2.1864 | |
| 628 | Q | A | -2.3616 | |
| 629 | F | A | -1.7829 | |
| 630 | K | A | -1.8810 | |
| 631 | A | A | -1.5392 | |
| 632 | D | A | -1.8681 | |
| 633 | I | A | 0.0000 | |
| 634 | K | A | -2.7515 | |
| 635 | D | A | -2.8235 | |
| 636 | M | A | 0.0000 | |
| 637 | G | A | -1.5712 | |
| 638 | L | A | -1.3621 | |
| 639 | S | A | -1.0128 | |
| 640 | L | A | 0.0000 | |
| 641 | Q | A | -0.7260 | |
| 642 | W | A | 0.6692 | |
| 643 | L | A | 0.0000 | |
| 644 | Y | A | 0.1086 | |
| 645 | S | A | 0.0418 | |
| 646 | A | A | 0.0000 | |
| 647 | R | A | 0.0854 | |
| 648 | G | A | 0.0837 | |
| 649 | D | A | -0.7956 | |
| 650 | Y | A | 0.0000 | |
| 651 | F | A | 0.7848 | |
| 652 | R | A | -0.5888 | |
| 653 | A | A | 0.0000 | |
| 654 | T | A | 0.0000 | |
| 655 | S | A | -0.6184 | |
| 656 | R | A | -1.0344 | |
| 657 | L | A | 0.0000 | |
| 658 | T | A | -1.1494 | |
| 659 | T | A | -1.3354 | |
| 660 | D | A | -1.8408 | |
| 661 | F | A | -1.6894 | |
| 662 | H | A | -2.3083 | |
| 663 | N | A | -2.6269 | |
| 664 | A | A | -2.4381 | |
| 665 | E | A | -3.2132 | |
| 666 | K | A | -3.0229 | |
| 667 | T | A | -1.7430 | |
| 668 | N | A | -1.6547 | |
| 669 | R | A | -1.6663 | |
| 670 | F | A | 0.3914 | |
| 671 | V | A | -0.5845 | |
| 672 | M | A | 0.0000 | |
| 673 | R | A | -0.9730 | |
| 674 | E | A | -1.4500 | |
| 675 | I | A | 0.0000 | |
| 676 | N | A | 0.0000 | |
| 677 | D | A | -1.0524 | |
| 678 | R | A | -1.2367 | |
| 679 | I | A | 0.0000 | |
| 680 | M | A | 0.0000 | |
| 681 | K | A | -0.5130 | |
| 682 | V | A | 0.0000 | |
| 683 | E | A | 0.0000 | |
| 684 | Y | A | 0.1430 | |
| 685 | H | A | -0.3711 | |
| 686 | F | A | 0.0000 | |
| 687 | L | A | 0.0000 | |
| 688 | S | A | 0.0000 | |
| 689 | P | A | 0.4750 | |
| 690 | Y | A | 1.3382 | |
| 691 | V | A | 0.0044 | |
| 692 | S | A | -0.9639 | |
| 693 | P | A | -1.1994 | |
| 694 | R | A | -2.6151 | |
| 695 | E | A | -2.8510 | |
| 696 | S | A | -1.5950 | |
| 697 | P | A | -1.0273 | |
| 698 | F | A | 0.0000 | |
| 699 | R | A | 0.0000 | |
| 700 | H | A | 0.0000 | |
| 701 | I | A | 0.0000 | |
| 702 | F | A | 0.1848 | |
| 703 | W | A | 0.0000 | |
| 704 | G | A | -0.1992 | |
| 705 | S | A | -0.3570 | |
| 706 | G | A | -0.7471 | |
| 707 | S | A | -0.5869 | |
| 708 | H | A | 0.0000 | |
| 709 | T | A | 0.0000 | |
| 710 | L | A | 0.0000 | |
| 711 | S | A | -0.8694 | |
| 712 | A | A | -0.9715 | |
| 713 | L | A | 0.0000 | |
| 714 | V | A | 0.0000 | |
| 715 | E | A | -2.1136 | |
| 716 | N | A | 0.0000 | |
| 717 | L | A | 0.0000 | |
| 718 | R | A | -2.2205 | |
| 719 | L | A | -1.4714 | |
| 720 | R | A | -1.3437 | |
| 721 | Q | A | -2.0228 | |
| 722 | K | A | -2.3977 | |
| 723 | N | A | -1.2347 | |
| 724 | I | A | 0.5709 | |
| 725 | T | A | 0.3169 | |
| 726 | A | A | -0.0644 | |
| 727 | F | A | -0.3721 | |
| 728 | N | A | -0.9234 | |
| 729 | E | A | -1.2600 | |
| 730 | T | A | -1.0509 | |
| 731 | L | A | -0.7104 | |
| 732 | F | A | 0.0000 | |
| 733 | R | A | -1.5337 | |
| 734 | N | A | -1.5218 | |
| 735 | Q | A | 0.0000 | |
| 736 | L | A | 0.0000 | |
| 737 | A | A | -0.1479 | |
| 738 | L | A | 0.2750 | |
| 739 | A | A | 0.0000 | |
| 740 | T | A | 0.0000 | |
| 741 | W | A | 0.9087 | |
| 742 | T | A | 0.0000 | |
| 743 | I | A | 0.0000 | |
| 744 | Q | A | 0.0000 | |
| 745 | G | A | -0.1835 | |
| 746 | V | A | 0.0000 | |
| 747 | A | A | 0.0000 | |
| 748 | N | A | -0.6869 | |
| 749 | A | A | -0.4071 | |
| 750 | L | A | 0.0000 | |
| 751 | S | A | -0.7231 | |
| 752 | G | A | -0.8906 | |
| 753 | D | A | -0.6058 | |
| 754 | I | A | 1.4160 | |
| 755 | W | A | 1.2183 | |
| 756 | N | A | -0.1244 | |
| 757 | I | A | -0.5896 | |
| 758 | D | A | -1.9218 | |
| 759 | N | A | -1.9751 | |
| 760 | E | A | -1.7547 | |
| 761 | F | A | 0.7139 |
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 | -0.3838 | 10.124 | View | CSV | PDB |
| 4.5 | -0.4534 | 10.124 | View | CSV | PDB |
| 5.0 | -0.5375 | 10.124 | View | CSV | PDB |
| 5.5 | -0.6207 | 10.124 | View | CSV | PDB |
| 6.0 | -0.6873 | 10.124 | View | CSV | PDB |
| 6.5 | -0.7256 | 10.124 | View | CSV | PDB |
| 7.0 | -0.7342 | 10.124 | View | CSV | PDB |
| 7.5 | -0.7222 | 10.124 | View | CSV | PDB |
| 8.0 | -0.6987 | 10.124 | View | CSV | PDB |
| 8.5 | -0.6669 | 10.124 | View | CSV | PDB |
| 9.0 | -0.6263 | 10.124 | 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