| Chain sequence(s) | MLLWILLLETSLCFAAGNVTGDVCKEKICSCNEIEGDLHVDCEKKGFTSLQRFTAPTSQFYHLFLHGNSLTRLFPNEFANFYNAVSLHMENNGLHEIVPGAFLGLQLVKRLHINNNKIKSFRKQTFLGLDDLEYLQADFNLLRDIDPGAFQDLNKLEVLILNDNLISTLPANVFQYVPITHLDLRGNRLKTLPYEEVLEQIPGIAEILLEDNPWDCTCDLLSLKEWLENIPKNALIGRVVCEAPTRLQGKDLNETTEQDLCPLKNRVDSSLPAPPAQEETFAPGPLPTPFKTNGQDEHATPGAVPNGGTKIPGNWQLKIKPTPPIATGSARNKPPVHGLPCPGGCSCDHIPGSGLKMNCNNRNVSSLADLKPKLSNVQELFLRDNKIHSIRKSHFVDYKNLILLDLGNNNIANIENNTFKNLLDLRWLYMDSNYLDTLSREKFAGLQNLEYLNVEYNAIQLILPGTFNAMPKLRILILNNNLLRSLPVDVFAGVSLSKLSLHNNYFMYLPVAGVLDQLTSIIQIDLHGNPWECSCTIVPFKQWAERLGSEVLMSDLKCETPVNFFRKDFMLLSNEEICPQLYARISPTLTSHSKNSTGLAETGTHSNSYLDTSRVSISVLVPGLLLVFVTSAFTVVGMLVFILRNRKRSKRRDANSSASEINSLQTVCDSSYWHNGPYNADGSHRVYDCGSHSLSD 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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:20:44)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/85eea2b05e4505/tmp/folded.pdb (00:20:44)
[INFO] Main: Simulation completed successfully. (00:34:51)
|
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 | 3.1926 | |
| 2 | L | A | 4.0306 | |
| 3 | L | A | 4.1401 | |
| 4 | W | A | 3.9547 | |
| 5 | I | A | 3.3887 | |
| 6 | L | A | 3.4821 | |
| 7 | L | A | 3.2869 | |
| 8 | L | A | 2.4432 | |
| 9 | E | A | 0.8122 | |
| 10 | T | A | 1.4232 | |
| 11 | S | A | 1.7520 | |
| 12 | L | A | 2.2736 | |
| 13 | C | A | 2.0660 | |
| 14 | F | A | 2.5379 | |
| 15 | A | A | 1.4082 | |
| 16 | A | A | 0.9906 | |
| 17 | G | A | 0.0335 | |
| 18 | N | A | -1.0944 | |
| 19 | V | A | 0.6107 | |
| 20 | T | A | -0.6368 | |
| 21 | G | A | -1.2644 | |
| 22 | D | A | -1.6593 | |
| 23 | V | A | 0.0000 | |
| 24 | C | A | -2.0969 | |
| 25 | K | A | -3.0872 | |
| 26 | E | A | -3.3924 | |
| 27 | K | A | -2.9264 | |
| 28 | I | A | -1.5977 | |
| 29 | C | A | 0.0000 | |
| 30 | S | A | -1.5446 | |
| 31 | C | A | -1.4072 | |
| 32 | N | A | -2.4711 | |
| 33 | E | A | -3.0875 | |
| 34 | I | A | -2.0759 | |
| 35 | E | A | -2.7871 | |
| 36 | G | A | -2.4118 | |
| 37 | D | A | -2.3432 | |
| 38 | L | A | -1.6178 | |
| 39 | H | A | -1.2569 | |
| 40 | V | A | 0.0000 | |
| 41 | D | A | -1.2068 | |
| 42 | C | A | 0.0000 | |
| 43 | E | A | -1.8090 | |
| 44 | K | A | -2.8282 | |
| 45 | K | A | -2.5526 | |
| 46 | G | A | -1.7894 | |
| 47 | F | A | 0.0000 | |
| 48 | T | A | -0.6781 | |
| 49 | S | A | -0.7910 | |
| 50 | L | A | 0.0000 | |
| 51 | Q | A | -2.0891 | |
| 52 | R | A | -2.2664 | |
| 53 | F | A | 0.0000 | |
| 54 | T | A | -0.7300 | |
| 55 | A | A | 0.0000 | |
| 56 | P | A | -0.2969 | |
| 57 | T | A | -0.1666 | |
| 58 | S | A | -0.4628 | |
| 59 | Q | A | -0.5329 | |
| 60 | F | A | 1.2744 | |
| 61 | Y | A | 0.0000 | |
| 62 | H | A | 0.1080 | |
| 63 | L | A | 0.0000 | |
| 64 | F | A | -0.3810 | |
| 65 | L | A | 0.0000 | |
| 66 | H | A | -1.1251 | |
| 67 | G | A | -1.4141 | |
| 68 | N | A | 0.0000 | |
| 69 | S | A | -1.0369 | |
| 70 | L | A | 0.0000 | |
| 71 | T | A | -1.2881 | |
| 72 | R | A | -1.4273 | |
| 73 | L | A | 0.0000 | |
| 74 | F | A | 0.0560 | |
| 75 | P | A | -0.2024 | |
| 76 | N | A | -1.1047 | |
| 77 | E | A | 0.0000 | |
| 78 | F | A | 0.0000 | |
| 79 | A | A | -0.5066 | |
| 80 | N | A | -0.9131 | |
| 81 | F | A | 0.0000 | |
| 82 | Y | A | 0.9251 | |
| 83 | N | A | 0.5805 | |
| 84 | A | A | 0.0000 | |
| 85 | V | A | 0.5780 | |
| 86 | S | A | 0.0000 | |
| 87 | L | A | 0.0000 | |
| 88 | H | A | 0.0000 | |
| 89 | M | A | 0.0000 | |
| 90 | E | A | 0.0000 | |
| 91 | N | A | -1.1299 | |
| 92 | N | A | 0.0000 | |
| 93 | G | A | -1.2212 | |
| 94 | L | A | 0.0000 | |
| 95 | H | A | -1.9669 | |
| 96 | E | A | -1.8875 | |
| 97 | I | A | 0.0000 | |
| 98 | V | A | -0.3512 | |
| 99 | P | A | -0.6212 | |
| 100 | G | A | 0.0000 | |
| 101 | A | A | 0.0000 | |
| 102 | F | A | 0.0000 | |
| 103 | L | A | 0.0263 | |
| 104 | G | A | -0.0920 | |
| 105 | L | A | 0.0000 | |
| 106 | Q | A | -0.8882 | |
| 107 | L | A | -0.1376 | |
| 108 | V | A | 0.0000 | |
| 109 | K | A | -0.8736 | |
| 110 | R | A | 0.0000 | |
| 111 | L | A | 0.0000 | |
| 112 | H | A | 0.0000 | |
| 113 | I | A | 0.0000 | |
| 114 | N | A | 0.0000 | |
| 115 | N | A | -0.5605 | |
| 116 | N | A | 0.0000 | |
| 117 | K | A | -1.7285 | |
| 118 | I | A | 0.0000 | |
| 119 | K | A | -1.9008 | |
| 120 | S | A | -2.1109 | |
| 121 | F | A | 0.0000 | |
| 122 | R | A | -2.6760 | |
| 123 | K | A | -2.8334 | |
| 124 | Q | A | -1.8570 | |
| 125 | T | A | 0.0000 | |
| 126 | F | A | 0.0000 | |
| 127 | L | A | -0.3966 | |
| 128 | G | A | 0.0000 | |
| 129 | L | A | 0.0000 | |
| 130 | D | A | -1.8100 | |
| 131 | D | A | -1.9012 | |
| 132 | L | A | 0.0000 | |
| 133 | E | A | -1.1756 | |
| 134 | Y | A | 0.0000 | |
| 135 | L | A | 0.0000 | |
| 136 | Q | A | 0.0000 | |
| 137 | A | A | 0.0000 | |
| 138 | D | A | 0.0000 | |
| 139 | F | A | 0.0943 | |
| 140 | N | A | 0.0000 | |
| 141 | L | A | -0.5735 | |
| 142 | L | A | 0.0000 | |
| 143 | R | A | -1.9827 | |
| 144 | D | A | -2.6150 | |
| 145 | I | A | 0.0000 | |
| 146 | D | A | -1.8221 | |
| 147 | P | A | -1.4606 | |
| 148 | G | A | -1.5944 | |
| 149 | A | A | 0.0000 | |
| 150 | F | A | 0.0000 | |
| 151 | Q | A | -1.6801 | |
| 152 | D | A | -1.8251 | |
| 153 | L | A | 0.0000 | |
| 154 | N | A | -1.8385 | |
| 155 | K | A | -2.0161 | |
| 156 | L | A | 0.0000 | |
| 157 | E | A | -0.7493 | |
| 158 | V | A | -0.1222 | |
| 159 | L | A | 0.0000 | |
| 160 | I | A | 0.2768 | |
| 161 | L | A | 0.0000 | |
| 162 | N | A | 0.0000 | |
| 163 | D | A | -0.4364 | |
| 164 | N | A | 0.0000 | |
| 165 | L | A | -0.6685 | |
| 166 | I | A | 0.0000 | |
| 167 | S | A | -1.3408 | |
| 168 | T | A | -0.9740 | |
| 169 | L | A | 0.0000 | |
| 170 | P | A | -0.7526 | |
| 171 | A | A | -1.1209 | |
| 172 | N | A | -1.6437 | |
| 173 | V | A | 0.0000 | |
| 174 | F | A | 0.0000 | |
| 175 | Q | A | -0.9889 | |
| 176 | Y | A | 0.1509 | |
| 177 | V | A | 0.0000 | |
| 178 | P | A | -0.5617 | |
| 179 | I | A | 0.0000 | |
| 180 | T | A | 0.0000 | |
| 181 | H | A | 0.0000 | |
| 182 | L | A | 0.0000 | |
| 183 | D | A | 0.0000 | |
| 184 | L | A | 0.0000 | |
| 185 | R | A | 0.0000 | |
| 186 | G | A | -1.1527 | |
| 187 | N | A | 0.0000 | |
| 188 | R | A | -1.9088 | |
| 189 | L | A | 0.0000 | |
| 190 | K | A | -2.2600 | |
| 191 | T | A | -1.1772 | |
| 192 | L | A | 0.0000 | |
| 193 | P | A | -0.9404 | |
| 194 | Y | A | -1.0360 | |
| 195 | E | A | -2.4864 | |
| 196 | E | A | -2.4695 | |
| 197 | V | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | E | A | -2.4332 | |
| 200 | Q | A | -1.5073 | |
| 201 | I | A | 0.0000 | |
| 202 | P | A | -0.7194 | |
| 203 | G | A | -0.2617 | |
| 204 | I | A | 0.0000 | |
| 205 | A | A | 0.0000 | |
| 206 | E | A | 0.0000 | |
| 207 | I | A | 0.0000 | |
| 208 | L | A | 0.0000 | |
| 209 | L | A | 0.0000 | |
| 210 | E | A | -1.6104 | |
| 211 | D | A | -2.4848 | |
| 212 | N | A | 0.0000 | |
| 213 | P | A | -2.0137 | |
| 214 | W | A | 0.0000 | |
| 215 | D | A | -1.7476 | |
| 216 | C | A | 0.0000 | |
| 217 | T | A | -0.8601 | |
| 218 | C | A | -0.6012 | |
| 219 | D | A | -1.6294 | |
| 220 | L | A | 0.0000 | |
| 221 | L | A | -0.8301 | |
| 222 | S | A | -1.0363 | |
| 223 | L | A | 0.0000 | |
| 224 | K | A | 0.0000 | |
| 225 | E | A | -2.9752 | |
| 226 | W | A | 0.0000 | |
| 227 | L | A | 0.0000 | |
| 228 | E | A | -3.5567 | |
| 229 | N | A | -2.9464 | |
| 230 | I | A | 0.0000 | |
| 231 | P | A | -1.6092 | |
| 232 | K | A | -2.1476 | |
| 233 | N | A | 0.0000 | |
| 234 | A | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | I | A | -0.1383 | |
| 237 | G | A | 0.0000 | |
| 238 | R | A | -2.0900 | |
| 239 | V | A | 0.0000 | |
| 240 | V | A | -1.6690 | |
| 241 | C | A | 0.0000 | |
| 242 | E | A | -3.1601 | |
| 243 | A | A | -2.1296 | |
| 244 | P | A | -1.6705 | |
| 245 | T | A | -1.9547 | |
| 246 | R | A | -2.6751 | |
| 247 | L | A | 0.0000 | |
| 248 | Q | A | -2.9329 | |
| 249 | G | A | -2.0849 | |
| 250 | K | A | -2.3370 | |
| 251 | D | A | -2.1560 | |
| 252 | L | A | 0.0000 | |
| 253 | N | A | -2.9656 | |
| 254 | E | A | -2.5977 | |
| 255 | T | A | 0.0000 | |
| 256 | T | A | -1.9474 | |
| 257 | E | A | -2.6882 | |
| 258 | Q | A | -2.2611 | |
| 259 | D | A | -1.5599 | |
| 260 | L | A | 0.0000 | |
| 261 | C | A | -1.1056 | |
| 262 | P | A | -1.0406 | |
| 263 | L | A | -0.0088 | |
| 264 | K | A | -2.1934 | |
| 265 | N | A | -2.6179 | |
| 266 | R | A | -2.0429 | |
| 267 | V | A | -0.3579 | |
| 268 | D | A | -2.0405 | |
| 269 | S | A | -1.0599 | |
| 270 | S | A | -0.0042 | |
| 271 | L | A | 1.0419 | |
| 272 | P | A | 0.3244 | |
| 273 | A | A | 0.1303 | |
| 274 | P | A | -0.3726 | |
| 275 | P | A | -0.9510 | |
| 276 | A | A | -1.4419 | |
| 277 | Q | A | -2.6753 | |
| 278 | E | A | -3.0836 | |
| 279 | E | A | -2.5600 | |
| 280 | T | A | -0.7260 | |
| 281 | F | A | 1.1795 | |
| 282 | A | A | 0.5348 | |
| 283 | P | A | 0.1079 | |
| 284 | G | A | -0.3791 | |
| 285 | P | A | 0.0968 | |
| 286 | L | A | 1.1061 | |
| 287 | P | A | 0.3461 | |
| 288 | T | A | 0.2985 | |
| 289 | P | A | 0.3346 | |
| 290 | F | A | 0.7520 | |
| 291 | K | A | -1.1490 | |
| 292 | T | A | -1.2428 | |
| 293 | N | A | -2.0347 | |
| 294 | G | A | -2.3300 | |
| 295 | Q | A | -3.0341 | |
| 296 | D | A | -3.7022 | |
| 297 | E | A | -3.5141 | |
| 298 | H | A | -2.2289 | |
| 299 | A | A | -0.8811 | |
| 300 | T | A | -0.4753 | |
| 301 | P | A | -0.4919 | |
| 302 | G | A | -0.2295 | |
| 303 | A | A | 0.5755 | |
| 304 | V | A | 1.2853 | |
| 305 | P | A | 0.0394 | |
| 306 | N | A | -1.3438 | |
| 307 | G | A | -1.4116 | |
| 308 | G | A | -1.4155 | |
| 309 | T | A | -0.8288 | |
| 310 | K | A | -0.9745 | |
| 311 | I | A | 0.7983 | |
| 312 | P | A | 0.0992 | |
| 313 | G | A | -0.7818 | |
| 314 | N | A | -0.9217 | |
| 315 | W | A | 0.0153 | |
| 316 | Q | A | -0.4260 | |
| 317 | L | A | 0.6509 | |
| 318 | K | A | -0.5982 | |
| 319 | I | A | 0.5443 | |
| 320 | K | A | -1.1612 | |
| 321 | P | A | -0.9499 | |
| 322 | T | A | -0.2225 | |
| 323 | P | A | -0.1675 | |
| 324 | P | A | 0.5612 | |
| 325 | I | A | 1.7412 | |
| 326 | A | A | 0.7204 | |
| 327 | T | A | 0.1986 | |
| 328 | G | A | -0.5639 | |
| 329 | S | A | -1.1872 | |
| 330 | A | A | -1.7242 | |
| 331 | R | A | -3.1045 | |
| 332 | N | A | -3.1496 | |
| 333 | K | A | -2.7592 | |
| 334 | P | A | -1.5072 | |
| 335 | P | A | -0.6496 | |
| 336 | V | A | 0.9100 | |
| 337 | H | A | -0.1339 | |
| 338 | G | A | 0.0113 | |
| 339 | L | A | 0.5453 | |
| 340 | P | A | -0.3821 | |
| 341 | C | A | -0.5424 | |
| 342 | P | A | 0.0000 | |
| 343 | G | A | -1.3097 | |
| 344 | G | A | -0.9163 | |
| 345 | C | A | -0.5587 | |
| 346 | S | A | -0.5328 | |
| 347 | C | A | -1.1031 | |
| 348 | D | A | -2.1557 | |
| 349 | H | A | -1.6761 | |
| 350 | I | A | -1.3283 | |
| 351 | P | A | -1.1053 | |
| 352 | G | A | -0.7625 | |
| 353 | S | A | -0.8635 | |
| 354 | G | A | -1.2016 | |
| 355 | L | A | -1.3070 | |
| 356 | K | A | 0.0000 | |
| 357 | M | A | 0.0000 | |
| 358 | N | A | 0.0000 | |
| 359 | C | A | 0.0000 | |
| 360 | N | A | 0.0000 | |
| 361 | N | A | -1.1960 | |
| 362 | R | A | -1.6228 | |
| 363 | N | A | -1.9018 | |
| 364 | V | A | 0.0000 | |
| 365 | S | A | -1.5809 | |
| 366 | S | A | -1.3562 | |
| 367 | L | A | 0.0000 | |
| 368 | A | A | -1.6263 | |
| 369 | D | A | -2.5710 | |
| 370 | L | A | 0.0000 | |
| 371 | K | A | -2.7780 | |
| 372 | P | A | -1.9731 | |
| 373 | K | A | -2.5765 | |
| 374 | L | A | 0.0000 | |
| 375 | S | A | -1.5783 | |
| 376 | N | A | -2.2697 | |
| 377 | V | A | 0.0000 | |
| 378 | Q | A | -1.2147 | |
| 379 | E | A | -0.5873 | |
| 380 | L | A | 0.0000 | |
| 381 | F | A | 0.0000 | |
| 382 | L | A | 0.0000 | |
| 383 | R | A | 0.0000 | |
| 384 | D | A | 0.0000 | |
| 385 | N | A | 0.0000 | |
| 386 | K | A | -1.8707 | |
| 387 | I | A | 0.0000 | |
| 388 | H | A | -1.6713 | |
| 389 | S | A | -1.5659 | |
| 390 | I | A | 0.0000 | |
| 391 | R | A | -2.6729 | |
| 392 | K | A | -2.8656 | |
| 393 | S | A | -1.2349 | |
| 394 | H | A | -1.3429 | |
| 395 | F | A | 0.0000 | |
| 396 | V | A | -0.5534 | |
| 397 | D | A | -1.4738 | |
| 398 | Y | A | 0.0000 | |
| 399 | K | A | -2.4854 | |
| 400 | N | A | -2.2903 | |
| 401 | L | A | 0.0000 | |
| 402 | I | A | -0.5971 | |
| 403 | L | A | 0.0000 | |
| 404 | L | A | 0.0000 | |
| 405 | D | A | 0.0000 | |
| 406 | L | A | 0.0000 | |
| 407 | G | A | 0.0000 | |
| 408 | N | A | -0.3621 | |
| 409 | N | A | 0.0000 | |
| 410 | N | A | -1.2041 | |
| 411 | I | A | 0.0000 | |
| 412 | A | A | -1.3058 | |
| 413 | N | A | -2.0707 | |
| 414 | I | A | 0.0000 | |
| 415 | E | A | -2.4317 | |
| 416 | N | A | -3.3392 | |
| 417 | N | A | -3.0395 | |
| 418 | T | A | 0.0000 | |
| 419 | F | A | 0.0000 | |
| 420 | K | A | -2.7607 | |
| 421 | N | A | -1.8436 | |
| 422 | L | A | 0.0000 | |
| 423 | L | A | -1.2442 | |
| 424 | D | A | -1.5468 | |
| 425 | L | A | 0.0000 | |
| 426 | R | A | -1.0637 | |
| 427 | W | A | -0.2444 | |
| 428 | L | A | 0.0000 | |
| 429 | Y | A | 0.1428 | |
| 430 | M | A | 0.0000 | |
| 431 | D | A | 0.0000 | |
| 432 | S | A | -0.0615 | |
| 433 | N | A | 0.0000 | |
| 434 | Y | A | -0.7946 | |
| 435 | L | A | 0.0000 | |
| 436 | D | A | -1.2219 | |
| 437 | T | A | -0.3893 | |
| 438 | L | A | 0.0000 | |
| 439 | S | A | -1.2402 | |
| 440 | R | A | -2.5234 | |
| 441 | E | A | -3.4173 | |
| 442 | K | A | -2.6233 | |
| 443 | F | A | 0.0000 | |
| 444 | A | A | -2.2962 | |
| 445 | G | A | -1.7648 | |
| 446 | L | A | 0.0000 | |
| 447 | Q | A | -2.2955 | |
| 448 | N | A | -1.6877 | |
| 449 | L | A | 0.0000 | |
| 450 | E | A | -1.4039 | |
| 451 | Y | A | 0.0000 | |
| 452 | L | A | 0.0000 | |
| 453 | N | A | 0.0000 | |
| 454 | V | A | 0.0000 | |
| 455 | E | A | 0.0000 | |
| 456 | Y | A | 0.0859 | |
| 457 | N | A | 0.0000 | |
| 458 | A | A | -0.6641 | |
| 459 | I | A | 0.0000 | |
| 460 | Q | A | -0.4658 | |
| 461 | L | A | 0.3007 | |
| 462 | I | A | 0.0000 | |
| 463 | L | A | 0.6139 | |
| 464 | P | A | -0.0749 | |
| 465 | G | A | 0.0000 | |
| 466 | T | A | 0.0000 | |
| 467 | F | A | 0.0000 | |
| 468 | N | A | -2.4308 | |
| 469 | A | A | -2.1137 | |
| 470 | M | A | 0.0000 | |
| 471 | P | A | -2.0375 | |
| 472 | K | A | -2.6666 | |
| 473 | L | A | 0.0000 | |
| 474 | R | A | -1.0569 | |
| 475 | I | A | 0.0000 | |
| 476 | L | A | 0.0000 | |
| 477 | I | A | 0.0000 | |
| 478 | L | A | 0.0000 | |
| 479 | N | A | 0.0000 | |
| 480 | N | A | -0.1913 | |
| 481 | N | A | 0.0000 | |
| 482 | L | A | 0.1879 | |
| 483 | L | A | 0.0000 | |
| 484 | R | A | -0.9284 | |
| 485 | S | A | -0.2781 | |
| 486 | L | A | 0.0000 | |
| 487 | P | A | 0.6644 | |
| 488 | V | A | 1.1887 | |
| 489 | D | A | -0.7281 | |
| 490 | V | A | 0.0000 | |
| 491 | F | A | 0.0000 | |
| 492 | A | A | -0.8686 | |
| 493 | G | A | -1.4026 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -0.9207 | |
| 496 | L | A | 0.0000 | |
| 497 | S | A | 0.0000 | |
| 498 | K | A | 0.0000 | |
| 499 | L | A | 0.0000 | |
| 500 | S | A | 0.0000 | |
| 501 | L | A | 0.0000 | |
| 502 | H | A | 0.0000 | |
| 503 | N | A | -0.6930 | |
| 504 | N | A | 0.0000 | |
| 505 | Y | A | 0.5180 | |
| 506 | F | A | 0.0000 | |
| 507 | M | A | 0.4472 | |
| 508 | Y | A | 0.6510 | |
| 509 | L | A | 0.0000 | |
| 510 | P | A | 0.2472 | |
| 511 | V | A | -0.0001 | |
| 512 | A | A | -0.1647 | |
| 513 | G | A | -0.1950 | |
| 514 | V | A | 0.0000 | |
| 515 | L | A | 0.0000 | |
| 516 | D | A | -1.7304 | |
| 517 | Q | A | -1.0889 | |
| 518 | L | A | 0.0000 | |
| 519 | T | A | -0.5170 | |
| 520 | S | A | -0.1799 | |
| 521 | I | A | 0.0000 | |
| 522 | I | A | -0.1593 | |
| 523 | Q | A | 0.0000 | |
| 524 | I | A | 0.0000 | |
| 525 | D | A | -0.5461 | |
| 526 | L | A | 0.0000 | |
| 527 | H | A | -1.5148 | |
| 528 | G | A | -1.3490 | |
| 529 | N | A | 0.0000 | |
| 530 | P | A | -0.6635 | |
| 531 | W | A | 0.0000 | |
| 532 | E | A | -0.2943 | |
| 533 | C | A | 0.0000 | |
| 534 | S | A | -0.2388 | |
| 535 | C | A | -0.4782 | |
| 536 | T | A | 0.1828 | |
| 537 | I | A | 0.0000 | |
| 538 | V | A | -0.0676 | |
| 539 | P | A | -0.1663 | |
| 540 | F | A | 0.0000 | |
| 541 | K | A | 0.0000 | |
| 542 | Q | A | -1.1574 | |
| 543 | W | A | -1.2187 | |
| 544 | A | A | 0.0000 | |
| 545 | E | A | -2.0809 | |
| 546 | R | A | -2.4445 | |
| 547 | L | A | -1.3610 | |
| 548 | G | A | -1.4925 | |
| 549 | S | A | -1.3544 | |
| 550 | E | A | -1.6748 | |
| 551 | V | A | -0.3277 | |
| 552 | L | A | 0.1456 | |
| 553 | M | A | -0.0947 | |
| 554 | S | A | -0.9679 | |
| 555 | D | A | -2.5239 | |
| 556 | L | A | 0.0000 | |
| 557 | K | A | -2.8135 | |
| 558 | C | A | 0.0000 | |
| 559 | E | A | -1.6638 | |
| 560 | T | A | -0.5633 | |
| 561 | P | A | 0.0869 | |
| 562 | V | A | 0.9308 | |
| 563 | N | A | -0.5237 | |
| 564 | F | A | -0.8353 | |
| 565 | F | A | -0.4813 | |
| 566 | R | A | -2.7285 | |
| 567 | K | A | -2.2952 | |
| 568 | D | A | -1.6668 | |
| 569 | F | A | 0.0000 | |
| 570 | M | A | 0.0436 | |
| 571 | L | A | 1.2038 | |
| 572 | L | A | 0.0000 | |
| 573 | S | A | -0.9991 | |
| 574 | N | A | -1.3733 | |
| 575 | E | A | -2.7983 | |
| 576 | E | A | -2.8708 | |
| 577 | I | A | 0.0000 | |
| 578 | C | A | 0.0000 | |
| 579 | P | A | -1.8883 | |
| 580 | Q | A | -1.4432 | |
| 581 | L | A | -0.2963 | |
| 582 | Y | A | -0.3172 | |
| 583 | A | A | -0.5318 | |
| 584 | R | A | -0.8952 | |
| 585 | I | A | 1.2268 | |
| 586 | S | A | 0.3763 | |
| 587 | P | A | 0.2158 | |
| 588 | T | A | 0.7030 | |
| 589 | L | A | 1.3333 | |
| 590 | T | A | 0.3228 | |
| 591 | S | A | -0.4186 | |
| 592 | H | A | -1.6236 | |
| 593 | S | A | -1.9443 | |
| 594 | K | A | -2.7069 | |
| 595 | N | A | -2.2781 | |
| 596 | S | A | -1.4708 | |
| 597 | T | A | -0.5178 | |
| 598 | G | A | 0.1535 | |
| 599 | L | A | 0.8875 | |
| 600 | A | A | -0.2780 | |
| 601 | E | A | -1.6514 | |
| 602 | T | A | -1.2944 | |
| 603 | G | A | -1.2672 | |
| 604 | T | A | -1.1873 | |
| 605 | H | A | -1.6030 | |
| 606 | S | A | -1.2881 | |
| 607 | N | A | -1.1740 | |
| 608 | S | A | -0.2162 | |
| 609 | Y | A | 1.0982 | |
| 610 | L | A | 0.8487 | |
| 611 | D | A | -1.1195 | |
| 612 | T | A | -0.8369 | |
| 613 | S | A | -0.8929 | |
| 614 | R | A | -1.0819 | |
| 615 | V | A | 1.9281 | |
| 616 | S | A | 1.9524 | |
| 617 | I | A | 3.2767 | |
| 618 | S | A | 2.4585 | |
| 619 | V | A | 3.7437 | |
| 620 | L | A | 3.8492 | |
| 621 | V | A | 4.3388 | |
| 622 | P | A | 3.3497 | |
| 623 | G | A | 3.5564 | |
| 624 | L | A | 4.3498 | |
| 625 | L | A | 4.8307 | |
| 626 | L | A | 4.5162 | |
| 627 | V | A | 4.7494 | |
| 628 | F | A | 4.6349 | |
| 629 | V | A | 3.9018 | |
| 630 | T | A | 3.2223 | |
| 631 | S | A | 2.7891 | |
| 632 | A | A | 2.9747 | |
| 633 | F | A | 3.6118 | |
| 634 | T | A | 2.6266 | |
| 635 | V | A | 3.5437 | |
| 636 | V | A | 4.1988 | |
| 637 | G | A | 3.3377 | |
| 638 | M | A | 3.5302 | |
| 639 | L | A | 3.9647 | |
| 640 | V | A | 3.6229 | |
| 641 | F | A | 3.0175 | |
| 642 | I | A | 1.6030 | |
| 643 | L | A | 0.5016 | |
| 644 | R | A | -1.5224 | |
| 645 | N | A | -2.3147 | |
| 646 | R | A | -3.6772 | |
| 647 | K | A | -4.4802 | |
| 648 | R | A | -4.8891 | |
| 649 | S | A | -4.7782 | |
| 650 | K | A | -5.5703 | |
| 651 | R | A | -5.5284 | |
| 652 | R | A | -5.3279 | |
| 653 | D | A | -4.6363 | |
| 654 | A | A | -3.3649 | |
| 655 | N | A | -3.3613 | |
| 656 | S | A | -2.5809 | |
| 657 | S | A | -1.5560 | |
| 658 | A | A | -0.8814 | |
| 659 | S | A | -1.0705 | |
| 660 | E | A | -1.2249 | |
| 661 | I | A | 0.6303 | |
| 662 | N | A | -0.6782 | |
| 663 | S | A | -0.2539 | |
| 664 | L | A | 0.8356 | |
| 665 | Q | A | -0.1839 | |
| 666 | T | A | 0.7136 | |
| 667 | V | A | 1.5741 | |
| 668 | C | A | 0.5087 | |
| 669 | D | A | -1.2271 | |
| 670 | S | A | -0.7136 | |
| 671 | S | A | 0.1973 | |
| 672 | Y | A | 1.5514 | |
| 673 | W | A | 1.0633 | |
| 674 | H | A | -0.8570 | |
| 675 | N | A | -1.8151 | |
| 676 | G | A | -1.1443 | |
| 677 | P | A | -0.3469 | |
| 678 | Y | A | 0.4729 | |
| 679 | N | A | -1.0261 | |
| 680 | A | A | -1.3400 | |
| 681 | D | A | -2.4543 | |
| 682 | G | A | -1.6297 | |
| 683 | S | A | -1.7360 | |
| 684 | H | A | -1.9264 | |
| 685 | R | A | -1.2713 | |
| 686 | V | A | 0.7562 | |
| 687 | Y | A | 1.0086 | |
| 688 | D | A | -0.6758 | |
| 689 | C | A | -0.1574 | |
| 690 | G | A | -0.8043 | |
| 691 | S | A | -0.8235 | |
| 692 | H | A | -0.9945 | |
| 693 | S | A | -0.0528 | |
| 694 | L | A | 0.7513 | |
| 695 | S | A | -0.3475 | |
| 696 | D | A | -1.5648 |
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 | -0.2644 | 7.4477 | View | CSV | PDB |
| 4.5 | -0.3178 | 7.4477 | View | CSV | PDB |
| 5.0 | -0.384 | 7.4477 | View | CSV | PDB |
| 5.5 | -0.4493 | 7.4477 | View | CSV | PDB |
| 6.0 | -0.4994 | 7.4477 | View | CSV | PDB |
| 6.5 | -0.5267 | 7.4477 | View | CSV | PDB |
| 7.0 | -0.5324 | 7.4477 | View | CSV | PDB |
| 7.5 | -0.5231 | 7.4477 | View | CSV | PDB |
| 8.0 | -0.5049 | 7.4477 | View | CSV | PDB |
| 8.5 | -0.4799 | 7.4477 | View | CSV | PDB |
| 9.0 | -0.4473 | 7.4477 | 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