| Chain sequence(s) |
A: MQSTSNHLWLLSDILGQGATANVFRGRHKKTGDLFAIKVFNNISFLRPVDVQMREFEVLKKLNHKNIVKLFAIEEETTTRHKVLIMEFCPCGSLYTVLEEPSNAYGLPESEFLIVLRDVVGGMNHLRENGIVHRDIKPGNIMRVIGEDGQSVYKLTDFGAARELEDDEQFVDLYGTEEYLHPDMYERAVLRKDHQKKYGATVDLWSIGVTFYHAATGSLPFRPFEGPRRNKEVMYKIITGKPSGAISGVQKAENGPIDWSGDMPVSCSLSRGLQVLLTPVLANILEADQEKCWGFDQFFAETSDILHRMVIHVFSLQQMTAHKIYIHSYNTATIFHELVYKQTKIISSNQELIYEGRRLVLEPGRLAQHFPKTTEENPIFVVSREPLNTIGLIYEKISLPKVHPRYDLDGDASMAKAITGVVCYACRIASTLLLYQELMRKGIRWLIELIKDDYNETVHKKTEVVITLDFCIRNIEKTVKVYEKLMKINLEAAELGEISDIHTKLLRLSSSQGTIETSLQDIDSRLSPGGSLADAWAHQEGTHPKDRNVEKLQVLLNCMTEIYYQFKKDKAERRLAYNEEQIHKFDKQKLYYHATKAMTHFTDECVKKYEAFLNKSEEWIRKMLHLRKQLLSLTNQCFDIEEEVSKYQEYTNELQETLPQKMFTASSGIKHTMTPIYPSSNTLVEMTLGMKKLKEEMEGVVKELAENNHILERFGSLTMDGGLRNVDCL
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Mutated residues | DA172A |
| Energy difference between WT (input) and mutated protein (by FoldX) | 0.505029 kcal/mol |
| 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. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] FoldX: Building mutant model (00:08:06)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:26)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/ed0eda590d11e71/tmp/folded.pdb (00:08:26)
[INFO] Main: Simulation completed successfully. (00:14:56)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 1 | M | A | 1.4517 | |
| 2 | Q | A | 0.5910 | |
| 3 | S | A | -0.2546 | |
| 4 | T | A | 0.0000 | |
| 5 | S | A | -0.6912 | |
| 6 | N | A | -1.4947 | |
| 7 | H | A | 0.0000 | |
| 8 | L | A | -0.1842 | |
| 9 | W | A | 0.0000 | |
| 10 | L | A | 1.2690 | |
| 11 | L | A | 1.4638 | |
| 12 | S | A | 0.7310 | |
| 13 | D | A | 0.6414 | |
| 14 | I | A | 1.2070 | |
| 15 | L | A | 1.0222 | |
| 16 | G | A | -0.1891 | |
| 17 | Q | A | -1.0692 | |
| 18 | G | A | -1.2012 | |
| 19 | A | A | -0.2212 | |
| 20 | T | A | -0.3151 | |
| 21 | A | A | 0.0000 | |
| 22 | N | A | -0.2741 | |
| 23 | V | A | 0.2525 | |
| 24 | F | A | 0.0000 | |
| 25 | R | A | -0.3196 | |
| 26 | G | A | 0.0000 | |
| 27 | R | A | -2.6354 | |
| 28 | H | A | -2.5297 | |
| 29 | K | A | -2.8277 | |
| 30 | K | A | -2.9485 | |
| 31 | T | A | -2.1338 | |
| 32 | G | A | -2.2001 | |
| 33 | D | A | -2.5480 | |
| 34 | L | A | -1.2425 | |
| 35 | F | A | -0.4091 | |
| 36 | A | A | 0.0000 | |
| 37 | I | A | 0.0000 | |
| 38 | K | A | 0.0000 | |
| 39 | V | A | -0.4670 | |
| 40 | F | A | 0.0000 | |
| 41 | N | A | -0.0859 | |
| 42 | N | A | -0.1498 | |
| 43 | I | A | 1.5254 | |
| 44 | S | A | 0.0000 | |
| 45 | F | A | 1.6775 | |
| 46 | L | A | 1.8386 | |
| 47 | R | A | 0.2177 | |
| 48 | P | A | 0.3531 | |
| 49 | V | A | 1.1423 | |
| 50 | D | A | -0.9391 | |
| 51 | V | A | -0.3445 | |
| 52 | Q | A | -0.3147 | |
| 53 | M | A | -0.9241 | |
| 54 | R | A | -2.6767 | |
| 55 | E | A | 0.0000 | |
| 56 | F | A | 0.0000 | |
| 57 | E | A | -3.7232 | |
| 58 | V | A | 0.0000 | |
| 59 | L | A | 0.0000 | |
| 60 | K | A | -3.2834 | |
| 61 | K | A | -3.2958 | |
| 62 | L | A | 0.0000 | |
| 63 | N | A | -2.6814 | |
| 64 | H | A | -2.2360 | |
| 65 | K | A | -2.3532 | |
| 66 | N | A | 0.0000 | |
| 67 | I | A | 0.0000 | |
| 68 | V | A | 0.0000 | |
| 69 | K | A | -1.1412 | |
| 70 | L | A | -0.0037 | |
| 71 | F | A | 1.6125 | |
| 72 | A | A | 0.8239 | |
| 73 | I | A | 0.3043 | |
| 74 | E | A | -0.6607 | |
| 75 | E | A | -1.6824 | |
| 76 | E | A | 0.0000 | |
| 77 | T | A | -1.0343 | |
| 78 | T | A | -0.8436 | |
| 79 | T | A | -1.4309 | |
| 80 | R | A | -2.4329 | |
| 81 | H | A | -1.7996 | |
| 82 | K | A | -1.4566 | |
| 83 | V | A | 0.0000 | |
| 84 | L | A | 0.0000 | |
| 85 | I | A | 0.0000 | |
| 86 | M | A | 0.0000 | |
| 87 | E | A | 0.0353 | |
| 88 | F | A | -0.2409 | |
| 89 | C | A | 0.0000 | |
| 90 | P | A | 0.1747 | |
| 91 | C | A | 0.3054 | |
| 92 | G | A | 0.1151 | |
| 93 | S | A | 0.0000 | |
| 94 | L | A | 0.0000 | |
| 95 | Y | A | -0.1597 | |
| 96 | T | A | -0.5334 | |
| 97 | V | A | 0.0000 | |
| 98 | L | A | 0.0000 | |
| 99 | E | A | -1.7371 | |
| 100 | E | A | -1.5836 | |
| 101 | P | A | 0.0000 | |
| 102 | S | A | -0.8347 | |
| 103 | N | A | 0.0000 | |
| 104 | A | A | -0.5524 | |
| 105 | Y | A | 0.2901 | |
| 106 | G | A | 0.0000 | |
| 107 | L | A | 0.0000 | |
| 108 | P | A | -0.4208 | |
| 109 | E | A | -0.4005 | |
| 110 | S | A | -0.4428 | |
| 111 | E | A | -0.5243 | |
| 112 | F | A | 0.0000 | |
| 113 | L | A | 0.0013 | |
| 114 | I | A | -0.2048 | |
| 115 | V | A | 0.0000 | |
| 116 | L | A | 0.0000 | |
| 117 | R | A | -0.7940 | |
| 118 | D | A | 0.0000 | |
| 119 | V | A | 0.0000 | |
| 120 | V | A | 0.0000 | |
| 121 | G | A | -0.8520 | |
| 122 | G | A | 0.0000 | |
| 123 | M | A | 0.0000 | |
| 124 | N | A | -1.4889 | |
| 125 | H | A | -1.7173 | |
| 126 | L | A | 0.0000 | |
| 127 | R | A | -2.4921 | |
| 128 | E | A | -2.4143 | |
| 129 | N | A | -2.2727 | |
| 130 | G | A | -2.6899 | |
| 131 | I | A | 0.0000 | |
| 132 | V | A | 0.0000 | |
| 133 | H | A | 0.0000 | |
| 134 | R | A | 0.0000 | |
| 135 | D | A | -0.5552 | |
| 136 | I | A | 0.0000 | |
| 137 | K | A | -0.3030 | |
| 138 | P | A | 0.0000 | |
| 139 | G | A | -0.1800 | |
| 140 | N | A | 0.0000 | |
| 141 | I | A | 0.0000 | |
| 142 | M | A | -0.0634 | |
| 143 | R | A | 0.1650 | |
| 144 | V | A | 0.3870 | |
| 145 | I | A | 0.3673 | |
| 146 | G | A | -1.2562 | |
| 147 | E | A | -2.6673 | |
| 148 | D | A | -2.9380 | |
| 149 | G | A | -1.8781 | |
| 150 | Q | A | -1.6265 | |
| 151 | S | A | 0.0000 | |
| 152 | V | A | 0.0000 | |
| 153 | Y | A | 0.0000 | |
| 154 | K | A | -0.6996 | |
| 155 | L | A | 0.0000 | |
| 156 | T | A | -0.6326 | |
| 157 | D | A | -0.9907 | |
| 158 | F | A | 0.0000 | |
| 159 | G | A | -0.8710 | |
| 160 | A | A | 0.0000 | |
| 161 | A | A | 0.0000 | |
| 162 | R | A | -2.4887 | |
| 163 | E | A | -3.6029 | |
| 164 | L | A | 0.0000 | |
| 165 | E | A | -4.4477 | |
| 166 | D | A | -4.3561 | |
| 167 | D | A | -4.0524 | |
| 168 | E | A | -4.1887 | |
| 169 | Q | A | -3.0304 | |
| 170 | F | A | 0.0000 | |
| 171 | V | A | 0.2083 | |
| 172 | A | A | 0.5763 | mutated: DA172A |
| 173 | L | A | 1.0420 | |
| 174 | Y | A | 0.6229 | |
| 175 | G | A | -0.2426 | |
| 176 | T | A | -0.6510 | |
| 177 | E | A | -1.5298 | |
| 178 | E | A | 0.0000 | |
| 179 | Y | A | 0.0000 | |
| 180 | L | A | 0.0000 | |
| 181 | H | A | 0.0000 | |
| 182 | P | A | 0.0000 | |
| 183 | D | A | -1.5060 | |
| 184 | M | A | 0.0000 | |
| 185 | Y | A | 0.0000 | |
| 186 | E | A | 0.0000 | |
| 187 | R | A | -2.2973 | |
| 188 | A | A | -1.0147 | |
| 189 | V | A | -1.2940 | |
| 190 | L | A | -1.7467 | |
| 191 | R | A | -3.0056 | |
| 192 | K | A | -3.3786 | |
| 193 | D | A | -3.8079 | |
| 194 | H | A | -3.7021 | |
| 195 | Q | A | -3.2638 | |
| 196 | K | A | -3.5670 | |
| 197 | K | A | -3.0557 | |
| 198 | Y | A | 0.0000 | |
| 199 | G | A | -2.2362 | |
| 200 | A | A | -1.5934 | |
| 201 | T | A | -0.4721 | |
| 202 | V | A | 0.0000 | |
| 203 | D | A | 0.0000 | |
| 204 | L | A | 0.0000 | |
| 205 | W | A | 0.0000 | |
| 206 | S | A | 0.0000 | |
| 207 | I | A | 0.0000 | |
| 208 | G | A | 0.0000 | |
| 209 | V | A | 0.0000 | |
| 210 | T | A | 0.0000 | |
| 211 | F | A | 0.0000 | |
| 212 | Y | A | 0.0000 | |
| 213 | H | A | -0.0114 | |
| 214 | A | A | 0.0000 | |
| 215 | A | A | 0.0000 | |
| 216 | T | A | 0.0000 | |
| 217 | G | A | -0.3104 | |
| 218 | S | A | -0.0931 | |
| 219 | L | A | -0.0459 | |
| 220 | P | A | 0.0000 | |
| 221 | F | A | 0.0000 | |
| 222 | R | A | -1.5149 | |
| 223 | P | A | 0.0000 | |
| 224 | F | A | -2.0479 | |
| 225 | E | A | -3.0620 | |
| 226 | G | A | -2.2093 | |
| 227 | P | A | -2.6207 | |
| 228 | R | A | -3.7667 | |
| 229 | R | A | -3.6428 | |
| 230 | N | A | -2.8505 | |
| 231 | K | A | -2.8494 | |
| 232 | E | A | -2.8036 | |
| 233 | V | A | -2.0192 | |
| 234 | M | A | 0.0000 | |
| 235 | Y | A | -1.3807 | |
| 236 | K | A | -2.1363 | |
| 237 | I | A | 0.0000 | |
| 238 | I | A | 0.0000 | |
| 239 | T | A | -0.9941 | |
| 240 | G | A | -0.9844 | |
| 241 | K | A | 0.0000 | |
| 242 | P | A | -0.4494 | |
| 243 | S | A | -1.0389 | |
| 244 | G | A | -0.7892 | |
| 245 | A | A | 0.0000 | |
| 246 | I | A | 0.0000 | |
| 247 | S | A | 0.0000 | |
| 248 | G | A | 0.0000 | |
| 249 | V | A | -0.9063 | |
| 250 | Q | A | 0.0000 | |
| 251 | K | A | -2.6866 | |
| 252 | A | A | -2.1023 | |
| 253 | E | A | -2.9933 | |
| 254 | N | A | -2.2725 | |
| 255 | G | A | -1.8088 | |
| 256 | P | A | -1.2711 | |
| 257 | I | A | -1.1134 | |
| 258 | D | A | -1.7920 | |
| 259 | W | A | -0.6408 | |
| 260 | S | A | -0.8301 | |
| 261 | G | A | -1.0205 | |
| 262 | D | A | -0.7503 | |
| 263 | M | A | 0.0000 | |
| 264 | P | A | 0.3740 | |
| 265 | V | A | 1.5718 | |
| 266 | S | A | 0.6718 | |
| 267 | C | A | 0.0000 | |
| 268 | S | A | -0.0774 | |
| 269 | L | A | 0.0000 | |
| 270 | S | A | -0.6137 | |
| 271 | R | A | -0.9325 | |
| 272 | G | A | 0.0000 | |
| 273 | L | A | 0.0000 | |
| 274 | Q | A | 0.1343 | |
| 275 | V | A | 1.0645 | |
| 276 | L | A | 0.6871 | |
| 277 | L | A | 0.0000 | |
| 278 | T | A | 0.0719 | |
| 279 | P | A | -0.1650 | |
| 280 | V | A | 0.0000 | |
| 281 | L | A | 0.0000 | |
| 282 | A | A | -0.5669 | |
| 283 | N | A | -1.0367 | |
| 284 | I | A | 0.0000 | |
| 285 | L | A | 0.0000 | |
| 286 | E | A | 0.0000 | |
| 287 | A | A | -1.7829 | |
| 288 | D | A | -3.3117 | |
| 289 | Q | A | -3.3536 | |
| 290 | E | A | -3.6889 | |
| 291 | K | A | -3.4922 | |
| 292 | C | A | -2.3484 | |
| 293 | W | A | -1.5942 | |
| 294 | G | A | -1.5841 | |
| 295 | F | A | 0.0000 | |
| 296 | D | A | -2.2946 | |
| 297 | Q | A | -1.8104 | |
| 298 | F | A | 0.0000 | |
| 299 | F | A | -1.0521 | |
| 300 | A | A | -1.0516 | |
| 301 | E | A | -1.2010 | |
| 302 | T | A | 0.0000 | |
| 303 | S | A | -0.8863 | |
| 304 | D | A | -1.0447 | |
| 305 | I | A | 0.0000 | |
| 306 | L | A | -0.5170 | |
| 307 | H | A | -1.1524 | |
| 308 | R | A | -0.4830 | |
| 309 | M | A | -0.0136 | |
| 310 | V | A | -0.0262 | |
| 311 | I | A | 0.0000 | |
| 312 | H | A | -1.1062 | |
| 313 | V | A | 0.0000 | |
| 314 | F | A | 0.0000 | |
| 315 | S | A | 0.0000 | |
| 316 | L | A | 0.0000 | |
| 317 | Q | A | 0.0000 | |
| 318 | Q | A | 0.0000 | |
| 319 | M | A | 0.0000 | |
| 320 | T | A | 0.0000 | |
| 321 | A | A | -0.6541 | |
| 322 | H | A | -0.7376 | |
| 323 | K | A | -0.7396 | |
| 324 | I | A | 0.0000 | |
| 325 | Y | A | 0.0000 | |
| 326 | I | A | 0.0000 | |
| 327 | H | A | 0.0000 | |
| 328 | S | A | 0.0439 | |
| 329 | Y | A | 0.8521 | |
| 330 | N | A | 0.4189 | |
| 331 | T | A | -0.3281 | |
| 332 | A | A | 0.0000 | |
| 333 | T | A | -0.5648 | |
| 334 | I | A | 0.3356 | |
| 335 | F | A | 0.0000 | |
| 336 | H | A | -0.3856 | |
| 337 | E | A | -1.2189 | |
| 338 | L | A | -0.9104 | |
| 339 | V | A | 0.0000 | |
| 340 | Y | A | -0.8533 | |
| 341 | K | A | -1.9114 | |
| 342 | Q | A | -1.5312 | |
| 343 | T | A | 0.0000 | |
| 344 | K | A | -1.7130 | |
| 345 | I | A | 0.0000 | |
| 346 | I | A | 0.5206 | |
| 347 | S | A | 0.0176 | |
| 348 | S | A | -0.0501 | |
| 349 | N | A | -0.6570 | |
| 350 | Q | A | 0.0000 | |
| 351 | E | A | -0.6696 | |
| 352 | L | A | 0.0000 | |
| 353 | I | A | 0.0000 | |
| 354 | Y | A | -1.4704 | |
| 355 | E | A | -2.4771 | |
| 356 | G | A | -2.2623 | |
| 357 | R | A | -2.5976 | |
| 358 | R | A | -1.6928 | |
| 359 | L | A | -0.3889 | |
| 360 | V | A | 0.8575 | |
| 361 | L | A | 0.0000 | |
| 362 | E | A | -1.8223 | |
| 363 | P | A | -1.2133 | |
| 364 | G | A | -1.2227 | |
| 365 | R | A | -1.6347 | |
| 366 | L | A | -0.4485 | |
| 367 | A | A | 0.0000 | |
| 368 | Q | A | -1.0928 | |
| 369 | H | A | -1.4740 | |
| 370 | F | A | 0.0000 | |
| 371 | P | A | -1.3498 | |
| 372 | K | A | -1.9675 | |
| 373 | T | A | -1.4886 | |
| 374 | T | A | -1.7565 | |
| 375 | E | A | -2.3511 | |
| 376 | E | A | -2.6823 | |
| 377 | N | A | -2.1672 | |
| 378 | P | A | 0.0000 | |
| 379 | I | A | 0.0000 | |
| 380 | F | A | 0.0000 | |
| 381 | V | A | 0.0000 | |
| 382 | V | A | 0.0000 | |
| 383 | S | A | 0.0000 | |
| 384 | R | A | -2.7499 | |
| 385 | E | A | -2.8140 | |
| 386 | P | A | -2.0186 | |
| 387 | L | A | -1.3808 | |
| 388 | N | A | -0.9511 | |
| 389 | T | A | 0.0000 | |
| 390 | I | A | 1.2335 | |
| 391 | G | A | 0.0000 | |
| 392 | L | A | 1.2796 | |
| 393 | I | A | 2.3833 | |
| 394 | Y | A | 0.9055 | |
| 395 | E | A | -0.5590 | |
| 396 | K | A | -1.5297 | |
| 397 | I | A | -0.7408 | |
| 398 | S | A | -0.6397 | |
| 399 | L | A | -0.1112 | |
| 400 | P | A | -0.7754 | |
| 401 | K | A | -1.7924 | |
| 402 | V | A | -1.3841 | |
| 403 | H | A | -1.9820 | |
| 404 | P | A | -1.9643 | |
| 405 | R | A | -2.2818 | |
| 406 | Y | A | -1.4913 | |
| 407 | D | A | -1.9513 | |
| 408 | L | A | -2.5671 | |
| 409 | D | A | -2.4522 | |
| 410 | G | A | -1.5780 | |
| 411 | D | A | 0.0000 | |
| 412 | A | A | 0.0000 | |
| 413 | S | A | -1.0026 | |
| 414 | M | A | -0.7809 | |
| 415 | A | A | 0.0000 | |
| 416 | K | A | -0.8947 | |
| 417 | A | A | -0.2222 | |
| 418 | I | A | 0.0000 | |
| 419 | T | A | 0.0000 | |
| 420 | G | A | 0.0000 | |
| 421 | V | A | 0.0000 | |
| 422 | V | A | 0.0000 | |
| 423 | C | A | 0.0000 | |
| 424 | Y | A | 0.0000 | |
| 425 | A | A | 0.0000 | |
| 426 | C | A | 0.0000 | |
| 427 | R | A | -0.7058 | |
| 428 | I | A | 0.0000 | |
| 429 | A | A | 0.0000 | |
| 430 | S | A | -0.3128 | |
| 431 | T | A | -0.0329 | |
| 432 | L | A | 0.0000 | |
| 433 | L | A | 0.1084 | |
| 434 | L | A | -0.5094 | |
| 435 | Y | A | 0.0000 | |
| 436 | Q | A | 0.0000 | |
| 437 | E | A | -1.0193 | |
| 438 | L | A | 0.0000 | |
| 439 | M | A | 0.0000 | |
| 440 | R | A | -0.9951 | |
| 441 | K | A | -1.4542 | |
| 442 | G | A | 0.0000 | |
| 443 | I | A | 0.0000 | |
| 444 | R | A | -1.4292 | |
| 445 | W | A | -1.7158 | |
| 446 | L | A | 0.0000 | |
| 447 | I | A | -1.1520 | |
| 448 | E | A | -2.2884 | |
| 449 | L | A | 0.0000 | |
| 450 | I | A | 0.0000 | |
| 451 | K | A | -2.4308 | |
| 452 | D | A | -2.4505 | |
| 453 | D | A | -1.9882 | |
| 454 | Y | A | 0.0000 | |
| 455 | N | A | -2.7098 | |
| 456 | E | A | -3.0390 | |
| 457 | T | A | 0.0000 | |
| 458 | V | A | -1.6201 | |
| 459 | H | A | -2.3524 | |
| 460 | K | A | -1.9935 | |
| 461 | K | A | 0.0000 | |
| 462 | T | A | -0.9254 | |
| 463 | E | A | -1.5491 | |
| 464 | V | A | 0.0000 | |
| 465 | V | A | 0.4169 | |
| 466 | I | A | 1.7792 | |
| 467 | T | A | 0.6480 | |
| 468 | L | A | 0.0000 | |
| 469 | D | A | 0.5236 | |
| 470 | F | A | 1.4070 | |
| 471 | C | A | 0.0000 | |
| 472 | I | A | -0.9183 | |
| 473 | R | A | -2.2135 | |
| 474 | N | A | -1.9452 | |
| 475 | I | A | 0.0000 | |
| 476 | E | A | -2.8412 | |
| 477 | K | A | -3.1079 | |
| 478 | T | A | 0.0000 | |
| 479 | V | A | -1.8921 | |
| 480 | K | A | -2.8376 | |
| 481 | V | A | -1.3836 | |
| 482 | Y | A | 0.0000 | |
| 483 | E | A | -2.0068 | |
| 484 | K | A | -2.2644 | |
| 485 | L | A | -0.7450 | |
| 486 | M | A | -0.9695 | |
| 487 | K | A | -1.4591 | |
| 488 | I | A | 0.5030 | |
| 489 | N | A | -0.7395 | |
| 490 | L | A | -0.8037 | |
| 491 | E | A | -1.9437 | |
| 492 | A | A | -1.2404 | |
| 493 | A | A | -1.3044 | |
| 494 | E | A | -2.0044 | |
| 495 | L | A | -1.4107 | |
| 496 | G | A | -2.0261 | |
| 497 | E | A | -2.8229 | |
| 498 | I | A | 0.0000 | |
| 499 | S | A | -1.9562 | |
| 500 | D | A | -2.7113 | |
| 501 | I | A | -1.5557 | |
| 502 | H | A | -1.6194 | |
| 503 | T | A | -1.4389 | |
| 504 | K | A | -1.6084 | |
| 505 | L | A | 0.0000 | |
| 506 | L | A | -0.6290 | |
| 507 | R | A | -1.8019 | |
| 508 | L | A | 0.0000 | |
| 509 | S | A | -0.6921 | |
| 510 | S | A | -0.8240 | |
| 511 | S | A | -0.8125 | |
| 512 | Q | A | -0.7259 | |
| 513 | G | A | -0.6306 | |
| 514 | T | A | -0.5207 | |
| 515 | I | A | 0.0000 | |
| 516 | E | A | -1.2386 | |
| 517 | T | A | -1.3349 | |
| 518 | S | A | -1.4221 | |
| 519 | L | A | 0.0000 | |
| 520 | Q | A | -2.3855 | |
| 521 | D | A | -2.3909 | |
| 522 | I | A | 0.0000 | |
| 523 | D | A | -2.2732 | |
| 524 | S | A | -1.7592 | |
| 525 | R | A | -1.5560 | |
| 526 | L | A | 0.0000 | |
| 527 | S | A | -0.9055 | |
| 528 | P | A | -0.7659 | |
| 529 | G | A | -0.7988 | |
| 530 | G | A | -1.0001 | |
| 531 | S | A | -0.7580 | |
| 532 | L | A | 0.0000 | |
| 533 | A | A | -0.5036 | |
| 534 | D | A | -0.8114 | |
| 535 | A | A | -0.7390 | |
| 536 | W | A | -0.9377 | |
| 537 | A | A | 0.0000 | |
| 538 | H | A | -1.8045 | |
| 539 | Q | A | -1.8668 | |
| 540 | E | A | -1.7888 | |
| 541 | G | A | 0.0000 | |
| 542 | T | A | 0.0000 | |
| 543 | H | A | -1.8766 | |
| 544 | P | A | -2.0051 | |
| 545 | K | A | -2.6658 | |
| 546 | D | A | -2.6485 | |
| 547 | R | A | -3.5924 | |
| 548 | N | A | 0.0000 | |
| 549 | V | A | -1.6290 | |
| 550 | E | A | -2.7450 | |
| 551 | K | A | -2.2725 | |
| 552 | L | A | 0.0000 | |
| 553 | Q | A | -1.3482 | |
| 554 | V | A | 0.2409 | |
| 555 | L | A | 0.0000 | |
| 556 | L | A | 0.0000 | |
| 557 | N | A | -1.0936 | |
| 558 | C | A | -0.8041 | |
| 559 | M | A | 0.0000 | |
| 560 | T | A | -1.0858 | |
| 561 | E | A | -1.9211 | |
| 562 | I | A | 0.0000 | |
| 563 | Y | A | 0.0000 | |
| 564 | Y | A | -0.7849 | |
| 565 | Q | A | -1.3887 | |
| 566 | F | A | 0.0000 | |
| 567 | K | A | -2.2356 | |
| 568 | K | A | -2.8348 | |
| 569 | D | A | -3.3355 | |
| 570 | K | A | -3.4626 | |
| 571 | A | A | -2.9864 | |
| 572 | E | A | -3.9253 | |
| 573 | R | A | -4.2479 | |
| 574 | R | A | -3.4522 | |
| 575 | L | A | -2.0136 | |
| 576 | A | A | -0.7152 | |
| 577 | Y | A | -0.0823 | |
| 578 | N | A | -1.4311 | |
| 579 | E | A | -1.8463 | |
| 580 | E | A | -1.5207 | |
| 581 | Q | A | -0.8518 | |
| 582 | I | A | 0.2334 | |
| 583 | H | A | 0.0000 | |
| 584 | K | A | -1.1200 | |
| 585 | F | A | 0.6714 | |
| 586 | D | A | -0.2225 | |
| 587 | K | A | 0.0000 | |
| 588 | Q | A | -0.7843 | |
| 589 | K | A | -0.8214 | |
| 590 | L | A | 0.0000 | |
| 591 | Y | A | -0.0489 | |
| 592 | Y | A | 0.3562 | |
| 593 | H | A | -0.1606 | |
| 594 | A | A | 0.0000 | |
| 595 | T | A | -0.2351 | |
| 596 | K | A | -0.9624 | |
| 597 | A | A | 0.0000 | |
| 598 | M | A | -0.6319 | |
| 599 | T | A | -1.0469 | |
| 600 | H | A | -1.5691 | |
| 601 | F | A | 0.0000 | |
| 602 | T | A | -1.5539 | |
| 603 | D | A | -2.3445 | |
| 604 | E | A | -2.3634 | |
| 605 | C | A | 0.0000 | |
| 606 | V | A | -1.8586 | |
| 607 | K | A | -3.1510 | |
| 608 | K | A | -2.5201 | |
| 609 | Y | A | 0.0000 | |
| 610 | E | A | -2.8213 | |
| 611 | A | A | -2.0530 | |
| 612 | F | A | 0.0000 | |
| 613 | L | A | -1.7802 | |
| 614 | N | A | -2.6867 | |
| 615 | K | A | -2.4131 | |
| 616 | S | A | 0.0000 | |
| 617 | E | A | -2.7365 | |
| 618 | E | A | -3.2932 | |
| 619 | W | A | 0.0000 | |
| 620 | I | A | 0.0000 | |
| 621 | R | A | -3.3333 | |
| 622 | K | A | -3.0161 | |
| 623 | M | A | 0.0000 | |
| 624 | L | A | 0.0000 | |
| 625 | H | A | -2.8209 | |
| 626 | L | A | 0.0000 | |
| 627 | R | A | 0.0000 | |
| 628 | K | A | -2.2758 | |
| 629 | Q | A | -1.4658 | |
| 630 | L | A | 0.0000 | |
| 631 | L | A | -0.7560 | |
| 632 | S | A | -1.0677 | |
| 633 | L | A | -0.8637 | |
| 634 | T | A | -1.1698 | |
| 635 | N | A | -1.6706 | |
| 636 | Q | A | -1.7070 | |
| 637 | C | A | 0.0000 | |
| 638 | F | A | -1.4914 | |
| 639 | D | A | -2.8531 | |
| 640 | I | A | 0.0000 | |
| 641 | E | A | -2.8532 | |
| 642 | E | A | -3.3574 | |
| 643 | E | A | -2.7622 | |
| 644 | V | A | 0.0000 | |
| 645 | S | A | -2.5117 | |
| 646 | K | A | -3.1328 | |
| 647 | Y | A | 0.0000 | |
| 648 | Q | A | -2.0338 | |
| 649 | E | A | -3.3186 | |
| 650 | Y | A | -2.3685 | |
| 651 | T | A | 0.0000 | |
| 652 | N | A | -3.2740 | |
| 653 | E | A | -3.5577 | |
| 654 | L | A | 0.0000 | |
| 655 | Q | A | -2.8239 | |
| 656 | E | A | -3.2869 | |
| 657 | T | A | -2.2725 | |
| 658 | L | A | -1.3347 | |
| 659 | P | A | -0.8550 | |
| 660 | Q | A | -1.3426 | |
| 661 | K | A | -1.0830 | |
| 662 | M | A | 0.3024 | |
| 663 | F | A | 1.1770 | |
| 664 | T | A | 0.1099 | |
| 665 | A | A | 0.4635 | |
| 666 | S | A | 0.6277 | |
| 667 | S | A | 0.1248 | |
| 668 | G | A | -0.1490 | |
| 669 | I | A | 0.5952 | |
| 670 | K | A | -1.2821 | |
| 671 | H | A | -1.1412 | |
| 672 | T | A | -0.2552 | |
| 673 | M | A | 0.7760 | |
| 674 | T | A | 0.9823 | |
| 675 | P | A | 1.2609 | |
| 676 | I | A | 2.5626 | |
| 677 | Y | A | 2.0020 | |
| 678 | P | A | 0.6636 | |
| 679 | S | A | 0.2258 | |
| 680 | S | A | -0.4208 | |
| 681 | N | A | -1.1732 | |
| 682 | T | A | -0.3060 | |
| 683 | L | A | 0.7211 | |
| 684 | V | A | 0.8162 | |
| 685 | E | A | -0.7422 | |
| 686 | M | A | 0.5316 | |
| 687 | T | A | 0.3203 | |
| 688 | L | A | -0.0943 | |
| 689 | G | A | -0.7614 | |
| 690 | M | A | -1.0299 | |
| 691 | K | A | -2.9402 | |
| 692 | K | A | -3.3894 | |
| 693 | L | A | -2.3760 | |
| 694 | K | A | -3.7350 | |
| 695 | E | A | -4.4989 | |
| 696 | E | A | -3.5172 | |
| 697 | M | A | -2.0879 | |
| 698 | E | A | -3.0478 | |
| 699 | G | A | -1.8276 | |
| 700 | V | A | -0.0201 | |
| 701 | V | A | 0.4990 | |
| 702 | K | A | -2.1057 | |
| 703 | E | A | -2.1543 | |
| 704 | L | A | -0.0211 | |
| 705 | A | A | -1.1555 | |
| 706 | E | A | -2.6022 | |
| 707 | N | A | -2.0316 | |
| 708 | N | A | -2.2207 | |
| 709 | H | A | -2.2147 | |
| 710 | I | A | -0.1967 | |
| 711 | L | A | 0.1344 | |
| 712 | E | A | -2.0125 | |
| 713 | R | A | -1.3511 | |
| 714 | F | A | 1.0516 | |
| 715 | G | A | -0.1464 | |
| 716 | S | A | -0.1496 | |
| 717 | L | A | 0.3807 | |
| 718 | T | A | -0.0450 | |
| 719 | M | A | 0.3778 | |
| 720 | D | A | -1.1100 | |
| 721 | G | A | -1.2308 | |
| 722 | G | A | -0.8424 | |
| 723 | L | A | -0.0933 | |
| 724 | R | A | -1.6067 | |
| 725 | N | A | -1.3254 | |
| 726 | V | A | 0.2706 | |
| 727 | D | A | -0.7953 | |
| 728 | C | A | 0.8676 | |
| 729 | L | A | 1.7253 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.8039 | 4.927 | View | CSV | PDB |
| 4.5 | -0.8797 | 4.927 | View | CSV | PDB |
| 5.0 | -0.977 | 4.927 | View | CSV | PDB |
| 5.5 | -1.0761 | 4.927 | View | CSV | PDB |
| 6.0 | -1.156 | 4.927 | View | CSV | PDB |
| 6.5 | -1.1995 | 4.927 | View | CSV | PDB |
| 7.0 | -1.2018 | 4.927 | View | CSV | PDB |
| 7.5 | -1.1738 | 4.9269 | View | CSV | PDB |
| 8.0 | -1.1293 | 4.9267 | View | CSV | PDB |
| 8.5 | -1.0755 | 4.926 | View | CSV | PDB |
| 9.0 | -1.0135 | 4.9239 | 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