| Chain sequence(s) |
A: KKPAKPKCPAVCTCTKDNALCENARSIPRTVPPDVISLSFVRSGFTEISEGSFLFTPSLQLLLFTSNSFDVISDDAFIGLPHLEYLFIENNNIKSISRHTFRGLKSLIHLSLANNNLQTLPKDIFKGLDSLTNVDLRGNSFNCDCKLKWLVEWLGHTNATVEDIYCEGPPEYKKRKINSLSSKDFDCIITEFAKSQDLPYQSLSIDTFSYLNDEYVVIAQPFTGKCIFLEWDHVEKTFRNYDNITGTSTVVCKPIVIETQLYVIVAQLFGGSHIYKRDSFANKFIKIQDIEILKIRKPNDIETFKIENNWYFVVADSSKAGFTTIYKWNGNGFYSHQSLHAWYRDTDVEYLEIVRTPQTLRTPHLILSSSSQRPVIYQWNKATQLFTNQTDIPNMEDVYAVKHFSVKGDVYICLTRFIGDSKVMKWGGSSFQDIQRMPSRGSMVFQPLQINNYQYAILGSDYSFTQVYNWDAEKAKFVKFQELNVQAPRSFTHVSINKRNFLFASSFKGNTQIYKHVIVDLSA
C: DIVMTQSPLSLPVTPGEPASISCRSSQSLLHSNGYNYLDWYLQKPGQSPQLLISLGFNRAPGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCMQALQAITFGPGTRLDIK B: QVTLKESGPVLVKPRETLTLTCTVSGFSLRNMRVGVSWIRQPPGKALEWLAHIFSNDEKSYNTSLKTRLTISKDTSKSQVVLTMTNMDPVDTATYYCARIGVLGSYWGGYFDFWGQGILVTVSS input PDB |
| Selected Chain(s) | A,B,C |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| 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 all 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 (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:19:42)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fd0f33e6e63b09a/tmp/folded.pdb (00:19:42)
[INFO] Main: Simulation completed successfully. (00:26:56)
|
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 | K | A | -2.5734 | |
| 2 | K | A | -2.8838 | |
| 3 | P | A | -1.9621 | |
| 4 | A | A | -1.9188 | |
| 5 | K | A | -2.4982 | |
| 6 | P | A | -1.9609 | |
| 7 | K | A | -2.0628 | |
| 8 | C | A | -0.6239 | |
| 9 | P | A | -0.2976 | |
| 10 | A | A | 0.0867 | |
| 11 | V | A | -0.0538 | |
| 12 | C | A | -0.0802 | |
| 13 | T | A | 0.1108 | |
| 14 | C | A | -0.3571 | |
| 15 | T | A | -1.0024 | |
| 16 | K | A | -2.3042 | |
| 17 | D | A | -1.7693 | |
| 18 | N | A | 0.0000 | |
| 19 | A | A | 0.0000 | |
| 20 | L | A | 0.0961 | |
| 21 | C | A | 0.0000 | |
| 22 | E | A | -2.5580 | |
| 23 | N | A | -2.7916 | |
| 24 | A | A | 0.0000 | |
| 25 | R | A | -2.6563 | |
| 26 | S | A | -1.5960 | |
| 27 | I | A | -0.9889 | |
| 28 | P | A | -0.9088 | |
| 29 | R | A | -1.4851 | |
| 30 | T | A | -1.1328 | |
| 31 | V | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | P | A | -1.0643 | |
| 34 | D | A | -2.1137 | |
| 35 | V | A | 0.0000 | |
| 36 | I | A | -1.1192 | |
| 37 | S | A | 0.0000 | |
| 38 | L | A | 0.0000 | |
| 39 | S | A | 0.0000 | |
| 40 | F | A | 0.0000 | |
| 41 | V | A | -1.5671 | |
| 42 | R | A | -2.9192 | |
| 43 | S | A | -2.3636 | |
| 44 | G | A | -2.3603 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -1.6406 | |
| 47 | E | A | -1.8020 | |
| 48 | I | A | 0.0000 | |
| 49 | S | A | -1.5428 | |
| 50 | E | A | -2.1080 | |
| 51 | G | A | 0.0000 | |
| 52 | S | A | -0.5198 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | 1.1570 | |
| 55 | F | A | 0.5781 | |
| 56 | T | A | 0.0000 | |
| 57 | P | A | -0.1832 | |
| 58 | S | A | -0.8463 | |
| 59 | L | A | 0.0000 | |
| 60 | Q | A | -1.0941 | |
| 61 | L | A | 0.0000 | |
| 62 | L | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | F | A | 0.0000 | |
| 65 | T | A | -0.6587 | |
| 66 | S | A | -1.2946 | |
| 67 | N | A | 0.0000 | |
| 68 | S | A | -1.5929 | |
| 69 | F | A | 0.0000 | |
| 70 | D | A | -1.9232 | |
| 71 | V | A | -1.1207 | |
| 72 | I | A | 0.0000 | |
| 73 | S | A | -1.6172 | |
| 74 | D | A | -2.2635 | |
| 75 | D | A | -2.0695 | |
| 76 | A | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | I | A | -0.4200 | |
| 79 | G | A | -0.2267 | |
| 80 | L | A | 0.0000 | |
| 81 | P | A | -1.3445 | |
| 82 | H | A | -1.7767 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -1.1555 | |
| 85 | Y | A | -0.1372 | |
| 86 | L | A | 0.0000 | |
| 87 | F | A | 0.0000 | |
| 88 | I | A | 0.0000 | |
| 89 | E | A | 0.0000 | |
| 90 | N | A | -1.1111 | |
| 91 | N | A | 0.0000 | |
| 92 | N | A | -2.1608 | |
| 93 | I | A | 0.0000 | |
| 94 | K | A | -2.5784 | |
| 95 | S | A | -1.5393 | |
| 96 | I | A | 0.0000 | |
| 97 | S | A | -1.1667 | |
| 98 | R | A | -2.6431 | |
| 99 | H | A | -2.7440 | |
| 100 | T | A | 0.0000 | |
| 101 | F | A | 0.0000 | |
| 102 | R | A | -3.0723 | |
| 103 | G | A | -1.8494 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -3.0626 | |
| 106 | S | A | -1.7646 | |
| 107 | L | A | 0.0000 | |
| 108 | I | A | -0.3750 | |
| 109 | H | A | -0.0540 | |
| 110 | L | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | A | A | 0.0000 | |
| 114 | N | A | -1.5016 | |
| 115 | N | A | 0.0000 | |
| 116 | N | A | -2.4567 | |
| 117 | L | A | 0.0000 | |
| 118 | Q | A | -2.0139 | |
| 119 | T | A | -1.4760 | |
| 120 | L | A | 0.0000 | |
| 121 | P | A | -1.4490 | |
| 122 | K | A | -2.0537 | |
| 123 | D | A | -2.2208 | |
| 124 | I | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | K | A | -3.3586 | |
| 127 | G | A | -2.8655 | |
| 128 | L | A | 0.0000 | |
| 129 | D | A | -2.8007 | |
| 130 | S | A | -1.5776 | |
| 131 | L | A | 0.0000 | |
| 132 | T | A | -0.5817 | |
| 133 | N | A | -0.4363 | |
| 134 | V | A | 0.0000 | |
| 135 | D | A | -0.4749 | |
| 136 | L | A | 0.0000 | |
| 137 | R | A | -0.8742 | |
| 138 | G | A | -1.1901 | |
| 139 | N | A | -1.7342 | |
| 140 | S | A | -1.8481 | |
| 141 | F | A | 0.0000 | |
| 142 | N | A | -1.8508 | |
| 143 | C | A | 0.0000 | |
| 144 | D | A | -1.6684 | |
| 145 | C | A | -1.3846 | |
| 146 | K | A | -2.0159 | |
| 147 | L | A | 0.0000 | |
| 148 | K | A | -1.6981 | |
| 149 | W | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | V | A | 0.0000 | |
| 152 | E | A | -1.4011 | |
| 153 | W | A | -1.3082 | |
| 154 | L | A | -0.8683 | |
| 155 | G | A | -1.4196 | |
| 156 | H | A | -1.6414 | |
| 157 | T | A | -1.4688 | |
| 158 | N | A | -1.7726 | |
| 159 | A | A | 0.0000 | |
| 160 | T | A | -0.5846 | |
| 161 | V | A | -0.4285 | |
| 162 | E | A | -0.8591 | |
| 163 | D | A | -0.8376 | |
| 164 | I | A | 0.0000 | |
| 165 | Y | A | -1.5055 | |
| 166 | C | A | 0.0000 | |
| 167 | E | A | -3.4764 | |
| 168 | G | A | -2.7033 | |
| 169 | P | A | -1.9792 | |
| 170 | P | A | -2.2703 | |
| 171 | E | A | -2.9476 | |
| 172 | Y | A | -2.9596 | |
| 173 | K | A | -4.0624 | |
| 174 | K | A | -3.7650 | |
| 175 | R | A | -3.2868 | |
| 176 | K | A | -1.8334 | |
| 177 | I | A | 0.0000 | |
| 178 | N | A | -0.9211 | |
| 179 | S | A | -0.7256 | |
| 180 | L | A | -1.0910 | |
| 181 | S | A | -1.3796 | |
| 182 | S | A | -1.8345 | |
| 183 | K | A | -2.6447 | |
| 184 | D | A | -2.3958 | |
| 185 | F | A | 0.0000 | |
| 186 | D | A | -1.9324 | |
| 187 | C | A | 0.0000 | |
| 188 | I | A | 1.8955 | |
| 189 | I | A | 1.7956 | |
| 190 | T | A | 0.0000 | |
| 191 | E | A | -0.2406 | |
| 192 | F | A | 0.0000 | |
| 193 | A | A | -1.0232 | |
| 194 | K | A | -2.5061 | |
| 195 | S | A | -1.8794 | |
| 196 | Q | A | -1.8995 | |
| 197 | D | A | -2.5950 | |
| 198 | L | A | 0.0000 | |
| 199 | P | A | -1.1551 | |
| 200 | Y | A | -0.7402 | |
| 201 | Q | A | -0.8140 | |
| 202 | S | A | 0.0000 | |
| 203 | L | A | 0.2326 | |
| 204 | S | A | -0.1476 | |
| 205 | I | A | 0.0000 | |
| 206 | D | A | -0.4015 | |
| 207 | T | A | -0.3936 | |
| 208 | F | A | 0.0000 | |
| 209 | S | A | -0.5795 | |
| 210 | Y | A | 0.0000 | |
| 211 | L | A | 0.4968 | |
| 212 | N | A | -1.1231 | |
| 213 | D | A | -1.4526 | |
| 214 | E | A | -1.2809 | |
| 215 | Y | A | 0.0000 | |
| 216 | V | A | 0.0000 | |
| 217 | V | A | 0.0000 | |
| 218 | I | A | 0.0000 | |
| 219 | A | A | 0.0000 | |
| 220 | Q | A | 0.0000 | |
| 221 | P | A | 0.8695 | |
| 222 | F | A | 1.8215 | |
| 223 | T | A | 0.6091 | |
| 224 | G | A | 0.0000 | |
| 225 | K | A | -0.4810 | |
| 226 | C | A | 0.0000 | |
| 227 | I | A | 0.0000 | |
| 228 | F | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | E | A | -1.3825 | |
| 231 | W | A | 0.0000 | |
| 232 | D | A | -1.7586 | |
| 233 | H | A | -1.4843 | |
| 234 | V | A | -0.1788 | |
| 235 | E | A | -2.2902 | |
| 236 | K | A | -2.6213 | |
| 237 | T | A | -1.8560 | |
| 238 | F | A | 0.0000 | |
| 239 | R | A | -2.5533 | |
| 240 | N | A | -2.0464 | |
| 241 | Y | A | -1.0275 | |
| 242 | D | A | -1.4389 | |
| 243 | N | A | -1.2150 | |
| 244 | I | A | 0.0000 | |
| 245 | T | A | -0.5292 | |
| 246 | G | A | -0.0747 | |
| 247 | T | A | 0.4962 | |
| 248 | S | A | 0.0000 | |
| 249 | T | A | 0.0000 | |
| 250 | V | A | 0.0000 | |
| 251 | V | A | 0.0000 | |
| 252 | C | A | 0.0000 | |
| 253 | K | A | -0.3949 | |
| 254 | P | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | V | A | -0.1092 | |
| 257 | I | A | 0.0000 | |
| 258 | E | A | -1.9200 | |
| 259 | T | A | -0.9647 | |
| 260 | Q | A | -1.0234 | |
| 261 | L | A | 0.0000 | |
| 262 | Y | A | 0.0000 | |
| 263 | V | A | 0.0000 | |
| 264 | I | A | 0.0000 | |
| 265 | V | A | 0.0000 | |
| 266 | A | A | 0.0000 | |
| 267 | Q | A | 0.0000 | |
| 268 | L | A | 1.0433 | |
| 269 | F | A | 1.9314 | |
| 270 | G | A | 0.7764 | |
| 271 | G | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | H | A | -1.1773 | |
| 274 | I | A | 0.0000 | |
| 275 | Y | A | -0.7604 | |
| 276 | K | A | -0.7073 | |
| 277 | R | A | 0.0000 | |
| 278 | D | A | -0.8555 | |
| 279 | S | A | -0.3304 | |
| 280 | F | A | 1.0949 | |
| 281 | A | A | -0.1579 | |
| 282 | N | A | -1.4639 | |
| 283 | K | A | -2.0146 | |
| 284 | F | A | -1.1256 | |
| 285 | I | A | -0.5773 | |
| 286 | K | A | -1.5436 | |
| 287 | I | A | -0.5201 | |
| 288 | Q | A | -1.3552 | |
| 289 | D | A | -2.1936 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -0.9769 | |
| 292 | I | A | 1.4028 | |
| 293 | L | A | 1.6256 | |
| 294 | K | A | 0.2969 | |
| 295 | I | A | 0.0000 | |
| 296 | R | A | -0.3081 | |
| 297 | K | A | -0.8292 | |
| 298 | P | A | 0.0000 | |
| 299 | N | A | -0.8548 | |
| 300 | D | A | -0.5999 | |
| 301 | I | A | 0.0000 | |
| 302 | E | A | -0.3180 | |
| 303 | T | A | -0.2907 | |
| 304 | F | A | 0.0000 | |
| 305 | K | A | -1.7480 | |
| 306 | I | A | 0.0000 | |
| 307 | E | A | -2.9564 | |
| 308 | N | A | -2.5729 | |
| 309 | N | A | -2.1700 | |
| 310 | W | A | -1.2599 | |
| 311 | Y | A | 0.0000 | |
| 312 | F | A | 0.0000 | |
| 313 | V | A | 0.0000 | |
| 314 | V | A | 0.0000 | |
| 315 | A | A | 0.0000 | |
| 316 | D | A | 0.0000 | |
| 317 | S | A | -1.1985 | |
| 318 | S | A | -1.3693 | |
| 319 | K | A | -1.5362 | |
| 320 | A | A | -0.5208 | |
| 321 | G | A | 0.0000 | |
| 322 | F | A | 0.1426 | |
| 323 | T | A | 0.0000 | |
| 324 | T | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | Y | A | 0.0000 | |
| 327 | K | A | -0.7006 | |
| 328 | W | A | -1.0370 | |
| 329 | N | A | -1.7795 | |
| 330 | G | A | -1.7412 | |
| 331 | N | A | -1.6621 | |
| 332 | G | A | 0.0000 | |
| 333 | F | A | 0.0000 | |
| 334 | Y | A | 0.1837 | |
| 335 | S | A | -0.1727 | |
| 336 | H | A | -0.1965 | |
| 337 | Q | A | -0.1870 | |
| 338 | S | A | -0.1338 | |
| 339 | L | A | 0.0000 | |
| 340 | H | A | 0.0000 | |
| 341 | A | A | 0.4434 | |
| 342 | W | A | 0.6689 | |
| 343 | Y | A | 0.0513 | |
| 344 | R | A | -1.4575 | |
| 345 | D | A | 0.0000 | |
| 346 | T | A | 0.0000 | |
| 347 | D | A | 0.0000 | |
| 348 | V | A | 0.0000 | |
| 349 | E | A | 0.0000 | |
| 350 | Y | A | -0.2179 | |
| 351 | L | A | 0.0000 | |
| 352 | E | A | -0.8409 | |
| 353 | I | A | 0.0000 | |
| 354 | V | A | -0.3725 | |
| 355 | R | A | -0.8262 | |
| 356 | T | A | -0.6742 | |
| 357 | P | A | -0.7384 | |
| 358 | Q | A | -1.1238 | |
| 359 | T | A | -0.2085 | |
| 360 | L | A | 0.4495 | |
| 361 | R | A | -0.9667 | |
| 362 | T | A | -0.8955 | |
| 363 | P | A | -0.7362 | |
| 364 | H | A | 0.0000 | |
| 365 | L | A | 0.0000 | |
| 366 | I | A | 0.0000 | |
| 367 | L | A | 0.0000 | |
| 368 | S | A | 0.0000 | |
| 369 | S | A | 0.0000 | |
| 370 | S | A | -1.5184 | |
| 371 | S | A | -1.9749 | |
| 372 | Q | A | -2.4897 | |
| 373 | R | A | -3.1511 | |
| 374 | P | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | I | A | 0.0000 | |
| 377 | Y | A | 0.0000 | |
| 378 | Q | A | -1.1866 | |
| 379 | W | A | 0.0000 | |
| 380 | N | A | -1.4545 | |
| 381 | K | A | -2.2023 | |
| 382 | A | A | -0.9959 | |
| 383 | T | A | -0.7647 | |
| 384 | Q | A | -1.1051 | |
| 385 | L | A | -0.4511 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | -1.2570 | |
| 388 | N | A | -1.9384 | |
| 389 | Q | A | -2.2626 | |
| 390 | T | A | -1.9423 | |
| 391 | D | A | -2.5478 | |
| 392 | I | A | 0.0000 | |
| 393 | P | A | -1.9546 | |
| 394 | N | A | -2.6167 | |
| 395 | M | A | 0.0000 | |
| 396 | E | A | -3.6724 | |
| 397 | D | A | -2.9212 | |
| 398 | V | A | 0.0000 | |
| 399 | Y | A | -0.4522 | |
| 400 | A | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -0.4420 | |
| 403 | H | A | -0.5641 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -1.0242 | |
| 406 | V | A | -1.2540 | |
| 407 | K | A | -2.0622 | |
| 408 | G | A | -1.5923 | |
| 409 | D | A | -1.4830 | |
| 410 | V | A | 0.0000 | |
| 411 | Y | A | 0.0000 | |
| 412 | I | A | 0.0000 | |
| 413 | C | A | 0.0000 | |
| 414 | L | A | 0.0000 | |
| 415 | T | A | 0.0000 | |
| 416 | R | A | -0.3534 | |
| 417 | F | A | 0.7992 | |
| 418 | I | A | 1.1713 | |
| 419 | G | A | -0.3852 | |
| 420 | D | A | -1.2323 | |
| 421 | S | A | 0.0000 | |
| 422 | K | A | 0.0000 | |
| 423 | V | A | 0.0000 | |
| 424 | M | A | 0.0000 | |
| 425 | K | A | -1.3126 | |
| 426 | W | A | 0.0000 | |
| 427 | G | A | -0.9757 | |
| 428 | G | A | -0.8254 | |
| 429 | S | A | -0.6269 | |
| 430 | S | A | -1.0079 | |
| 431 | F | A | 0.0000 | |
| 432 | Q | A | -1.9254 | |
| 433 | D | A | -2.5673 | |
| 434 | I | A | -1.4616 | |
| 435 | Q | A | -1.8153 | |
| 436 | R | A | -2.5428 | |
| 437 | M | A | 0.0000 | |
| 438 | P | A | -1.0633 | |
| 439 | S | A | 0.0000 | |
| 440 | R | A | -0.8168 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | 0.0000 | |
| 443 | M | A | 0.2652 | |
| 444 | V | A | 0.0000 | |
| 445 | F | A | 0.0000 | |
| 446 | Q | A | -0.3506 | |
| 447 | P | A | 0.0000 | |
| 448 | L | A | 0.0000 | |
| 449 | Q | A | -1.7236 | |
| 450 | I | A | 0.0000 | |
| 451 | N | A | -2.2748 | |
| 452 | N | A | -1.9190 | |
| 453 | Y | A | -0.9865 | |
| 454 | Q | A | 0.0000 | |
| 455 | Y | A | 0.0000 | |
| 456 | A | A | 0.0000 | |
| 457 | I | A | 0.0000 | |
| 458 | L | A | 0.0000 | |
| 459 | G | A | 0.0000 | |
| 460 | S | A | 0.0000 | |
| 461 | D | A | -0.2705 | |
| 462 | Y | A | 0.6295 | |
| 463 | S | A | 0.0293 | |
| 464 | F | A | 0.0120 | |
| 465 | T | A | 0.0000 | |
| 466 | Q | A | -1.0038 | |
| 467 | V | A | 0.0000 | |
| 468 | Y | A | 0.0000 | |
| 469 | N | A | -0.5423 | |
| 470 | W | A | 0.0000 | |
| 471 | D | A | -1.6401 | |
| 472 | A | A | -1.8000 | |
| 473 | E | A | -2.8346 | |
| 474 | K | A | -2.8343 | |
| 475 | A | A | -1.7051 | |
| 476 | K | A | -1.8019 | |
| 477 | F | A | 0.0000 | |
| 478 | V | A | -0.5681 | |
| 479 | K | A | -1.5168 | |
| 480 | F | A | -0.7347 | |
| 481 | Q | A | -1.2356 | |
| 482 | E | A | -2.0691 | |
| 483 | L | A | 0.0000 | |
| 484 | N | A | -1.7472 | |
| 485 | V | A | 0.0000 | |
| 486 | Q | A | -1.8635 | |
| 487 | A | A | 0.0000 | |
| 488 | P | A | 0.0000 | |
| 489 | R | A | -0.3913 | |
| 490 | S | A | -0.1066 | |
| 491 | F | A | 0.0000 | |
| 492 | T | A | -0.2392 | |
| 493 | H | A | -0.6153 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -1.3781 | |
| 496 | I | A | 0.0000 | |
| 497 | N | A | -2.4110 | |
| 498 | K | A | -2.7744 | |
| 499 | R | A | -2.1749 | |
| 500 | N | A | -1.5461 | |
| 501 | F | A | 0.0000 | |
| 502 | L | A | 0.0000 | |
| 503 | F | A | 0.0000 | |
| 504 | A | A | 0.0000 | |
| 505 | S | A | 0.0000 | |
| 506 | S | A | 0.0000 | |
| 507 | F | A | -0.6227 | |
| 508 | K | A | -2.1552 | |
| 509 | G | A | -2.0225 | |
| 510 | N | A | -2.3111 | |
| 511 | T | A | 0.0000 | |
| 512 | Q | A | -1.8798 | |
| 513 | I | A | 0.0000 | |
| 514 | Y | A | 0.0000 | |
| 515 | K | A | -1.2677 | |
| 516 | H | A | 0.0000 | |
| 517 | V | A | 0.6765 | |
| 518 | I | A | 2.6100 | |
| 519 | V | A | 1.8874 | |
| 520 | D | A | 0.8039 | |
| 521 | L | A | 0.4273 | |
| 522 | S | A | 0.0000 | |
| 523 | A | A | -0.1717 | |
| 1 | Q | B | -1.2545 | |
| 2 | V | B | -0.4858 | |
| 3 | T | B | -0.7209 | |
| 4 | L | B | 0.0000 | |
| 5 | K | B | -1.8122 | |
| 6 | E | B | 0.0000 | |
| 7 | S | B | -0.2815 | |
| 8 | G | B | 0.2867 | |
| 9 | P | B | 1.0819 | |
| 10 | V | B | 2.5051 | |
| 11 | L | B | 1.8095 | |
| 12 | V | B | 0.0000 | |
| 13 | K | B | -2.2969 | |
| 14 | P | B | -2.1940 | |
| 15 | R | B | -3.4361 | |
| 16 | E | B | -2.7789 | |
| 17 | T | B | -1.6248 | |
| 18 | L | B | 0.0000 | |
| 19 | T | B | -0.2182 | |
| 20 | L | B | 0.0000 | |
| 21 | T | B | -0.3541 | |
| 22 | C | B | 0.0000 | |
| 23 | T | B | -1.0280 | |
| 24 | V | B | 0.0000 | |
| 25 | S | B | -0.9005 | |
| 26 | G | B | -0.7711 | |
| 27 | F | B | -0.4291 | |
| 28 | S | B | -0.5797 | |
| 29 | L | B | 0.0000 | |
| 30 | R | B | -1.7634 | |
| 31 | N | B | -0.7836 | |
| 32 | M | B | -0.5161 | |
| 33 | R | B | 0.0000 | |
| 34 | V | B | 0.0000 | |
| 35 | G | B | 0.0000 | |
| 36 | V | B | 0.0000 | |
| 37 | S | B | 0.0000 | |
| 38 | W | B | 0.0000 | |
| 39 | I | B | 0.0000 | |
| 40 | R | B | 0.0000 | |
| 41 | Q | B | -0.7949 | |
| 42 | P | B | -0.5874 | |
| 43 | P | B | -0.9620 | |
| 44 | G | B | -1.4348 | |
| 45 | K | B | -2.1355 | |
| 46 | A | B | -1.0860 | |
| 47 | L | B | 0.0000 | |
| 48 | E | B | -0.7580 | |
| 49 | W | B | 0.0000 | |
| 50 | L | B | 0.0000 | |
| 51 | A | B | 0.0000 | |
| 52 | H | B | 0.0000 | |
| 53 | I | B | 0.0000 | |
| 54 | F | B | -1.2586 | |
| 55 | S | B | 0.0000 | |
| 56 | N | B | -2.4096 | |
| 57 | D | B | -3.2062 | |
| 58 | E | B | -3.1631 | |
| 59 | K | B | -2.2283 | |
| 60 | S | B | -1.3060 | |
| 61 | Y | B | -0.6429 | |
| 62 | N | B | -0.9254 | |
| 63 | T | B | -1.0033 | |
| 64 | S | B | -0.9014 | |
| 65 | L | B | -0.8951 | |
| 66 | K | B | -1.8095 | |
| 67 | T | B | -1.0370 | |
| 68 | R | B | -1.1637 | |
| 69 | L | B | 0.0000 | |
| 70 | T | B | -0.4857 | |
| 71 | I | B | 0.0000 | |
| 72 | S | B | -0.8386 | |
| 73 | K | B | -1.0212 | |
| 74 | D | B | -1.2658 | |
| 75 | T | B | -1.3432 | |
| 76 | S | B | -1.4302 | |
| 77 | K | B | -2.1238 | |
| 78 | S | B | -1.4637 | |
| 79 | Q | B | -1.2385 | |
| 80 | V | B | 0.0000 | |
| 81 | V | B | 0.0826 | |
| 82 | L | B | 0.0000 | |
| 83 | T | B | -0.0525 | |
| 84 | M | B | 0.0000 | |
| 85 | T | B | -1.4686 | |
| 86 | N | B | -2.8103 | |
| 87 | M | B | 0.0000 | |
| 88 | D | B | -1.1909 | |
| 89 | P | B | -0.0754 | |
| 90 | V | B | 1.4916 | |
| 91 | D | B | 0.0000 | |
| 92 | T | B | 0.8085 | |
| 93 | A | B | 0.0000 | |
| 94 | T | B | 0.3567 | |
| 95 | Y | B | 0.0000 | |
| 96 | Y | B | 0.0000 | |
| 97 | C | B | 0.0000 | |
| 98 | A | B | 0.0000 | |
| 99 | R | B | 0.0563 | |
| 100 | I | B | 0.0000 | |
| 101 | G | B | 0.0000 | |
| 102 | V | B | 0.0000 | |
| 103 | L | B | 0.5298 | |
| 104 | G | B | 0.0000 | |
| 105 | S | B | 0.0000 | |
| 106 | Y | B | 0.0000 | |
| 107 | W | B | 0.4442 | |
| 108 | G | B | 0.0000 | |
| 109 | G | B | -0.1284 | |
| 110 | Y | B | 0.0000 | |
| 111 | F | B | 0.0000 | |
| 112 | D | B | -0.1459 | |
| 113 | F | B | 0.2820 | |
| 114 | W | B | -0.3813 | |
| 115 | G | B | 0.0000 | |
| 116 | Q | B | -1.5834 | |
| 117 | G | B | -0.7694 | |
| 118 | I | B | 0.3740 | |
| 119 | L | B | 1.3333 | |
| 120 | V | B | 0.0000 | |
| 121 | T | B | 0.9897 | |
| 122 | V | B | 0.0000 | |
| 123 | S | B | -0.3786 | |
| 124 | S | B | -0.8813 | |
| 1 | D | C | -1.7631 | |
| 2 | I | C | 0.0000 | |
| 3 | V | C | 0.7511 | |
| 4 | M | C | 0.0000 | |
| 5 | T | C | -0.3746 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.2218 | |
| 8 | P | C | 0.0117 | |
| 9 | L | C | 0.5384 | |
| 10 | S | C | -0.3637 | |
| 11 | L | C | -0.4113 | |
| 12 | P | C | -0.8967 | |
| 13 | V | C | 0.0000 | |
| 14 | T | C | -1.4968 | |
| 15 | P | C | -1.7882 | |
| 16 | G | C | -2.0467 | |
| 17 | E | C | -2.4576 | |
| 18 | P | C | -2.2785 | |
| 19 | A | C | 0.0000 | |
| 20 | S | C | -0.8861 | |
| 21 | I | C | 0.0000 | |
| 22 | S | C | -1.0342 | |
| 23 | C | C | 0.0000 | |
| 24 | R | C | -2.3895 | |
| 25 | S | C | 0.0000 | |
| 26 | S | C | -1.0035 | |
| 27 | Q | C | -1.5163 | |
| 28 | S | C | -0.9728 | |
| 29 | L | C | 0.0000 | |
| 30 | L | C | 0.2290 | |
| 31 | H | C | -0.4103 | |
| 32 | S | C | -0.6150 | |
| 33 | N | C | -0.8585 | |
| 34 | G | C | -0.7346 | |
| 35 | Y | C | 0.0000 | |
| 36 | N | C | 0.0000 | |
| 37 | Y | C | 0.0000 | |
| 38 | L | C | 0.0000 | |
| 39 | D | C | 0.0000 | |
| 40 | W | C | 0.0000 | |
| 41 | Y | C | 0.0000 | |
| 42 | L | C | 0.0000 | |
| 43 | Q | C | -0.8609 | |
| 44 | K | C | -1.2756 | |
| 45 | P | C | -0.8308 | |
| 46 | G | C | -1.2686 | |
| 47 | Q | C | -1.6761 | |
| 48 | S | C | -1.1092 | |
| 49 | P | C | 0.0000 | |
| 50 | Q | C | -0.7197 | |
| 51 | L | C | 0.0000 | |
| 52 | L | C | 0.0000 | |
| 53 | I | C | 0.0000 | |
| 54 | S | C | 0.0000 | |
| 55 | L | C | 0.0000 | |
| 56 | G | C | 0.0000 | |
| 57 | F | C | 0.9092 | |
| 58 | N | C | 0.0604 | |
| 59 | R | C | -0.6239 | |
| 60 | A | C | 0.0000 | |
| 61 | P | C | -0.7051 | |
| 62 | G | C | -0.8916 | |
| 63 | V | C | 0.0000 | |
| 64 | P | C | -1.2561 | |
| 65 | D | C | -2.3924 | |
| 66 | R | C | -2.2585 | |
| 67 | F | C | 0.0000 | |
| 68 | S | C | -1.0288 | |
| 69 | G | C | -0.2451 | |
| 70 | S | C | -0.5193 | |
| 71 | G | C | -0.8989 | |
| 72 | S | C | -0.6771 | |
| 73 | G | C | -0.8463 | |
| 74 | T | C | -1.6086 | |
| 75 | D | C | -2.3113 | |
| 76 | F | C | 0.0000 | |
| 77 | T | C | -1.0752 | |
| 78 | L | C | 0.0000 | |
| 79 | K | C | -2.1152 | |
| 80 | I | C | 0.0000 | |
| 81 | S | C | -2.4605 | |
| 82 | R | C | -3.4237 | |
| 83 | V | C | 0.0000 | |
| 84 | E | C | -2.5786 | |
| 85 | A | C | -1.2190 | |
| 86 | E | C | -1.6852 | |
| 87 | D | C | 0.0000 | |
| 88 | V | C | -0.6768 | |
| 89 | G | C | 0.0000 | |
| 90 | V | C | -0.4217 | |
| 91 | Y | C | 0.0000 | |
| 92 | Y | C | 0.0000 | |
| 93 | C | C | 0.0000 | |
| 94 | M | C | 0.0000 | |
| 95 | Q | C | 0.0000 | |
| 96 | A | C | -0.1882 | |
| 97 | L | C | -0.3869 | |
| 98 | Q | C | -1.4031 | |
| 99 | A | C | -0.9260 | |
| 100 | I | C | 0.0000 | |
| 101 | T | C | -0.1534 | |
| 102 | F | C | 0.3142 | |
| 103 | G | C | 0.0000 | |
| 104 | P | C | -0.2412 | |
| 105 | G | C | 0.0000 | |
| 106 | T | C | 0.0000 | |
| 107 | R | C | -1.5249 | |
| 108 | L | C | 0.0000 | |
| 109 | D | C | -0.8961 | |
| 110 | I | C | -0.7864 | |
| 111 | K | C | -1.5987 |
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 | -0.667 | 4.3532 | View | CSV | PDB |
| 4.5 | -0.711 | 4.3534 | View | CSV | PDB |
| 5.0 | -0.762 | 4.3551 | View | CSV | PDB |
| 5.5 | -0.8092 | 4.3654 | View | CSV | PDB |
| 6.0 | -0.8404 | 4.3833 | View | CSV | PDB |
| 6.5 | -0.8477 | 4.4068 | View | CSV | PDB |
| 7.0 | -0.8324 | 4.433 | View | CSV | PDB |
| 7.5 | -0.8023 | 4.4601 | View | CSV | PDB |
| 8.0 | -0.7638 | 4.4875 | View | CSV | PDB |
| 8.5 | -0.7183 | 4.5147 | View | CSV | PDB |
| 9.0 | -0.6656 | 4.5411 | 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