| Chain sequence(s) |
A: KKPAKPKCPAVCTCTKDNALCENARSIPRTVPPDVISLSFVRSGFTEISEGSFLFTPSLQLLLFTSNSFDVISDDAFIGLPHLEYLFIENNNIKSISRHTFRGLKSLIHLSLANNNLQTLPKDIFKGLDSLTNVDLRGNSFNCDCKLKWLVEWLGHTNATVEDIYCEGPPEYKKRKINSLSSKDFDCIITEFAKSQDLPYQSLSIDTFSYLNDEYVVIAQPFTGKCIFLEWDHVEKTFRNYDNITGTSTVVCKPIVIETQLYVIVAQLFGGSHIYKRDSFANKFIKIQDIEILKIRKPNDIETFKIENNWYFVVADSSKAGFTTIYKWNGNGFYSHQSLHAWYRDTDVEYLEIVRTPQTLRTPHLILSSSSQRPVIYQWNKATQLFTNQTDIPNMEDVYAVKHFSVKGDVYICLTRFIGDSKVMKWGGSSFQDIQRMPSRGSMVFQPLQINNYQYAILGSDYSFTQVYNWDAEKAKFVKFQELNVQAPRSFTHVSINKRNFLFASSFKGNTQIYKHVIVDLSA
C: EIVMTQSPATLSVSPGERATLSCRASQSVSSNLAWYQQKPGQAPRLLIYGASTRATGIPARFSGSGSGTEFTLTISSLQSEDFAVYYCQQYNNWPPWTFGQGTKVEIK B: QVQLVESGGGLVKPGGSLRLSCAASGFTFSDHYMSWIRQAPGKGLEWVSHITGSGLTTSYADSVKGRFTISRDNAKNSLYLQMNSLTAEDTAVYYCARIDEWLRLPVDYWGQGTLVTVSSA 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 (00:16:38)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5dce3587aab32b9/tmp/folded.pdb (00:16:38)
[INFO] Main: Simulation completed successfully. (00:26:27)
|
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 | -2.5767 | |
| 2 | K | A | -2.8904 | |
| 3 | P | A | -1.9791 | |
| 4 | A | A | -1.9604 | |
| 5 | K | A | -2.4975 | |
| 6 | P | A | -1.9575 | |
| 7 | K | A | -2.0744 | |
| 8 | C | A | -0.6466 | |
| 9 | P | A | -0.2998 | |
| 10 | A | A | 0.1436 | |
| 11 | V | A | 0.1513 | |
| 12 | C | A | 0.0034 | |
| 13 | T | A | 0.1585 | |
| 14 | C | A | -0.2587 | |
| 15 | T | A | -0.6826 | |
| 16 | K | A | -2.0173 | |
| 17 | D | A | 0.0000 | |
| 18 | N | A | 0.0000 | |
| 19 | A | A | 0.0000 | |
| 20 | L | A | -0.0470 | |
| 21 | C | A | 0.0000 | |
| 22 | E | A | -1.9808 | |
| 23 | N | A | -2.1821 | |
| 24 | A | A | 0.0000 | |
| 25 | R | A | -2.4684 | |
| 26 | S | A | -1.5284 | |
| 27 | I | A | -0.9336 | |
| 28 | P | A | -0.9044 | |
| 29 | R | A | -1.5585 | |
| 30 | T | A | -1.1689 | |
| 31 | V | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | P | A | -0.9851 | |
| 34 | D | A | -2.1421 | |
| 35 | V | A | 0.0000 | |
| 36 | I | A | 0.0000 | |
| 37 | S | A | 0.0000 | |
| 38 | L | A | 0.0000 | |
| 39 | S | A | 0.0000 | |
| 40 | F | A | 0.0000 | |
| 41 | V | A | -1.3556 | |
| 42 | R | A | -2.2232 | |
| 43 | S | A | -1.9233 | |
| 44 | G | A | -2.1063 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -1.6444 | |
| 47 | E | A | -1.7861 | |
| 48 | I | A | 0.0000 | |
| 49 | S | A | -1.5632 | |
| 50 | E | A | -2.1242 | |
| 51 | G | A | 0.0000 | |
| 52 | S | A | -0.5154 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | 1.0321 | |
| 55 | F | A | 0.3529 | |
| 56 | T | A | 0.0000 | |
| 57 | P | A | -0.2076 | |
| 58 | S | A | -0.8040 | |
| 59 | L | A | 0.0000 | |
| 60 | Q | A | -0.7759 | |
| 61 | L | A | 0.0000 | |
| 62 | L | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | F | A | 0.0000 | |
| 65 | T | A | -0.7202 | |
| 66 | S | A | -1.1457 | |
| 67 | N | A | 0.0000 | |
| 68 | S | A | -1.6154 | |
| 69 | F | A | 0.0000 | |
| 70 | D | A | -1.9387 | |
| 71 | V | A | -1.1276 | |
| 72 | I | A | 0.0000 | |
| 73 | S | A | -1.6611 | |
| 74 | D | A | -2.2041 | |
| 75 | D | A | -1.8482 | |
| 76 | A | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | I | A | -0.1440 | |
| 79 | G | A | -0.1543 | |
| 80 | L | A | 0.0000 | |
| 81 | P | A | -1.1940 | |
| 82 | H | A | -1.5989 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -0.8247 | |
| 85 | Y | A | 0.0000 | |
| 86 | L | A | 0.0000 | |
| 87 | F | A | 0.0000 | |
| 88 | I | A | 0.0000 | |
| 89 | E | A | 0.0000 | |
| 90 | N | A | -1.2429 | |
| 91 | N | A | 0.0000 | |
| 92 | N | A | -2.3171 | |
| 93 | I | A | 0.0000 | |
| 94 | K | A | -2.6248 | |
| 95 | S | A | -1.5874 | |
| 96 | I | A | 0.0000 | |
| 97 | S | A | -1.2170 | |
| 98 | R | A | -2.5299 | |
| 99 | H | A | -2.3190 | |
| 100 | T | A | 0.0000 | |
| 101 | F | A | 0.0000 | |
| 102 | R | A | -2.4086 | |
| 103 | G | A | -1.5278 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -2.8896 | |
| 106 | S | A | -1.5766 | |
| 107 | L | A | 0.0000 | |
| 108 | I | A | -0.1585 | |
| 109 | H | A | 0.0000 | |
| 110 | L | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | A | A | 0.0000 | |
| 114 | N | A | -1.6058 | |
| 115 | N | A | 0.0000 | |
| 116 | N | A | -2.5635 | |
| 117 | L | A | 0.0000 | |
| 118 | Q | A | -2.0948 | |
| 119 | T | A | -1.5903 | |
| 120 | L | A | 0.0000 | |
| 121 | P | A | -1.3394 | |
| 122 | K | A | -1.8322 | |
| 123 | D | A | -1.8002 | |
| 124 | I | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | K | A | -3.1036 | |
| 127 | G | A | -2.6315 | |
| 128 | L | A | 0.0000 | |
| 129 | D | A | -2.7908 | |
| 130 | S | A | -1.4825 | |
| 131 | L | A | 0.0000 | |
| 132 | T | A | -0.5248 | |
| 133 | N | A | -0.4395 | |
| 134 | V | A | 0.0000 | |
| 135 | D | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | R | A | -1.0839 | |
| 138 | G | A | -1.1082 | |
| 139 | N | A | -1.6944 | |
| 140 | S | A | -1.5409 | |
| 141 | F | A | 0.0000 | |
| 142 | N | A | -1.7962 | |
| 143 | C | A | 0.0000 | |
| 144 | D | A | -1.5700 | |
| 145 | C | A | -1.2142 | |
| 146 | K | A | -1.9138 | |
| 147 | L | A | 0.0000 | |
| 148 | K | A | -1.6375 | |
| 149 | W | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | V | A | 0.0000 | |
| 152 | E | A | -1.4944 | |
| 153 | W | A | -1.3061 | |
| 154 | L | A | -0.8973 | |
| 155 | G | A | -1.4682 | |
| 156 | H | A | -1.6635 | |
| 157 | T | A | -1.5027 | |
| 158 | N | A | -1.7926 | |
| 159 | A | A | 0.0000 | |
| 160 | T | A | -0.7240 | |
| 161 | V | A | -0.9046 | |
| 162 | E | A | -1.6842 | |
| 163 | D | A | -1.7786 | |
| 164 | I | A | 0.0000 | |
| 165 | Y | A | -1.2934 | |
| 166 | C | A | 0.0000 | |
| 167 | E | A | -2.8235 | |
| 168 | G | A | -2.4067 | |
| 169 | P | A | -1.8952 | |
| 170 | P | A | -2.2023 | |
| 171 | E | A | -2.8526 | |
| 172 | Y | A | -2.6684 | |
| 173 | K | A | -3.7707 | |
| 174 | K | A | -3.3491 | |
| 175 | R | A | -2.6427 | |
| 176 | K | A | -1.7829 | |
| 177 | I | A | 0.0000 | |
| 178 | N | A | -1.2942 | |
| 179 | S | A | -0.8044 | |
| 180 | L | A | -0.9912 | |
| 181 | S | A | -1.3303 | |
| 182 | S | A | -1.7890 | |
| 183 | K | A | -2.5495 | |
| 184 | D | A | -2.2026 | |
| 185 | F | A | 0.0000 | |
| 186 | D | A | -1.7614 | |
| 187 | C | A | 0.0000 | |
| 188 | I | A | 2.1797 | |
| 189 | I | A | 2.0003 | |
| 190 | T | A | 1.3291 | |
| 191 | E | A | -0.2020 | |
| 192 | F | A | 0.0000 | |
| 193 | A | A | -1.1188 | |
| 194 | K | A | -2.3289 | |
| 195 | S | A | -1.6139 | |
| 196 | Q | A | -1.3539 | |
| 197 | D | A | -1.5102 | |
| 198 | L | A | 0.0000 | |
| 199 | P | A | -0.7134 | |
| 200 | Y | A | -0.4270 | |
| 201 | Q | A | -0.6390 | |
| 202 | S | A | 0.0000 | |
| 203 | L | A | 0.2279 | |
| 204 | S | A | -0.1642 | |
| 205 | I | A | 0.0000 | |
| 206 | D | A | -0.4276 | |
| 207 | T | A | -0.4012 | |
| 208 | F | A | 0.0000 | |
| 209 | S | A | -0.5769 | |
| 210 | Y | A | 0.0000 | |
| 211 | L | A | 0.4661 | |
| 212 | N | A | -1.1322 | |
| 213 | D | A | -1.5566 | |
| 214 | E | A | -1.3860 | |
| 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 | 0.8598 | |
| 222 | F | A | 1.8259 | |
| 223 | T | A | 0.6014 | |
| 224 | G | A | 0.0000 | |
| 225 | K | A | -0.4330 | |
| 226 | C | A | 0.0000 | |
| 227 | I | A | -0.5999 | |
| 228 | F | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | E | A | -1.7625 | |
| 231 | W | A | 0.0000 | |
| 232 | D | A | -2.1857 | |
| 233 | H | A | -1.7681 | |
| 234 | V | A | -0.3059 | |
| 235 | E | A | -2.3655 | |
| 236 | K | A | -2.7079 | |
| 237 | T | A | -1.9452 | |
| 238 | F | A | 0.0000 | |
| 239 | R | A | -2.3810 | |
| 240 | N | A | -2.0226 | |
| 241 | Y | A | -1.0190 | |
| 242 | D | A | -1.3877 | |
| 243 | N | A | -1.1232 | |
| 244 | I | A | 0.0000 | |
| 245 | T | A | -0.5068 | |
| 246 | G | A | -0.3161 | |
| 247 | T | A | 0.4990 | |
| 248 | S | A | 0.9215 | |
| 249 | T | A | 0.0000 | |
| 250 | V | A | 0.0000 | |
| 251 | V | A | 0.0000 | |
| 252 | C | A | 0.0000 | |
| 253 | K | A | -0.4043 | |
| 254 | P | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | V | A | -0.0927 | |
| 257 | I | A | 0.0000 | |
| 258 | E | A | -2.0165 | |
| 259 | T | A | -0.9823 | |
| 260 | Q | A | -1.1314 | |
| 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 | 0.9883 | |
| 269 | F | A | 1.9020 | |
| 270 | G | A | 0.7574 | |
| 271 | G | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | H | A | -1.0662 | |
| 274 | I | A | 0.0000 | |
| 275 | Y | A | -0.6434 | |
| 276 | K | A | -0.6628 | |
| 277 | R | A | 0.0000 | |
| 278 | D | A | -0.6792 | |
| 279 | S | A | -0.1444 | |
| 280 | F | A | 1.1246 | |
| 281 | A | A | -0.1312 | |
| 282 | N | A | -1.4262 | |
| 283 | K | A | -1.9185 | |
| 284 | F | A | -1.0153 | |
| 285 | I | A | -0.4314 | |
| 286 | K | A | -1.2357 | |
| 287 | I | A | -0.4148 | |
| 288 | Q | A | -1.2444 | |
| 289 | D | A | -2.0059 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -0.4514 | |
| 292 | I | A | 1.6823 | |
| 293 | L | A | 1.8012 | |
| 294 | K | A | 0.4119 | |
| 295 | I | A | 0.0000 | |
| 296 | R | A | -0.2324 | |
| 297 | K | A | -0.9757 | |
| 298 | P | A | 0.0000 | |
| 299 | N | A | -0.9952 | |
| 300 | D | A | -0.6539 | |
| 301 | I | A | 0.0000 | |
| 302 | E | A | -0.3267 | |
| 303 | T | A | -0.3160 | |
| 304 | F | A | 0.0000 | |
| 305 | K | A | -1.9373 | |
| 306 | I | A | 0.0000 | |
| 307 | E | A | -3.0313 | |
| 308 | N | A | -2.6600 | |
| 309 | N | A | -2.3185 | |
| 310 | W | A | -1.3298 | |
| 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 | -1.4430 | |
| 318 | S | A | -1.5420 | |
| 319 | K | A | -1.6595 | |
| 320 | A | A | -0.5928 | |
| 321 | G | A | 0.0000 | |
| 322 | F | A | 0.0415 | |
| 323 | T | A | 0.0000 | |
| 324 | T | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | Y | A | 0.0000 | |
| 327 | K | A | -0.8204 | |
| 328 | W | A | -1.1010 | |
| 329 | N | A | -1.8196 | |
| 330 | G | A | -1.9358 | |
| 331 | N | A | -1.6781 | |
| 332 | G | A | 0.0000 | |
| 333 | F | A | 0.0000 | |
| 334 | Y | A | 0.2302 | |
| 335 | S | A | -0.1580 | |
| 336 | H | A | -0.2685 | |
| 337 | Q | A | -0.2293 | |
| 338 | S | A | -0.1274 | |
| 339 | L | A | 0.0000 | |
| 340 | H | A | 0.0000 | |
| 341 | A | A | 0.3720 | |
| 342 | W | A | 0.5592 | |
| 343 | Y | A | -0.1707 | |
| 344 | R | A | -1.9282 | |
| 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 | -0.3297 | |
| 351 | L | A | 0.0000 | |
| 352 | E | A | -1.0920 | |
| 353 | I | A | 0.0000 | |
| 354 | V | A | -0.2791 | |
| 355 | R | A | -0.5997 | |
| 356 | T | A | -0.4951 | |
| 357 | P | A | -0.5201 | |
| 358 | Q | A | -0.6068 | |
| 359 | T | A | 0.0690 | |
| 360 | L | A | 0.6661 | |
| 361 | R | A | -0.6017 | |
| 362 | T | A | 0.0000 | |
| 363 | P | A | 0.0000 | |
| 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 | -1.6876 | |
| 371 | S | A | -2.0530 | |
| 372 | Q | A | -2.6455 | |
| 373 | R | A | -3.3621 | |
| 374 | P | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | I | A | 0.0000 | |
| 377 | Y | A | 0.0000 | |
| 378 | Q | A | -1.1995 | |
| 379 | W | A | 0.0000 | |
| 380 | N | A | -1.4728 | |
| 381 | K | A | -2.2448 | |
| 382 | A | A | -1.0316 | |
| 383 | T | A | -0.8196 | |
| 384 | Q | A | -1.2166 | |
| 385 | L | A | -0.4929 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | -1.0918 | |
| 388 | N | A | -1.9376 | |
| 389 | Q | A | -2.2894 | |
| 390 | T | A | -2.0290 | |
| 391 | D | A | -2.6981 | |
| 392 | I | A | 0.0000 | |
| 393 | P | A | -2.0633 | |
| 394 | N | A | -2.4923 | |
| 395 | M | A | 0.0000 | |
| 396 | E | A | -3.7578 | |
| 397 | D | A | -2.9647 | |
| 398 | V | A | 0.0000 | |
| 399 | Y | A | -0.2980 | |
| 400 | A | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -0.5129 | |
| 403 | H | A | -0.7254 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -1.2345 | |
| 406 | V | A | -1.4161 | |
| 407 | K | A | -2.2084 | |
| 408 | G | A | -1.8195 | |
| 409 | D | A | -1.9960 | |
| 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 | -0.4684 | |
| 417 | F | A | 0.6572 | |
| 418 | I | A | 1.0570 | |
| 419 | G | A | -0.5142 | |
| 420 | D | A | -1.3307 | |
| 421 | S | A | 0.0000 | |
| 422 | K | A | 0.0000 | |
| 423 | V | A | 0.0000 | |
| 424 | M | A | 0.0000 | |
| 425 | K | A | -1.7054 | |
| 426 | W | A | 0.0000 | |
| 427 | G | A | -1.1903 | |
| 428 | G | A | -0.8685 | |
| 429 | S | A | -0.6606 | |
| 430 | S | A | -1.1341 | |
| 431 | F | A | 0.0000 | |
| 432 | Q | A | -2.3709 | |
| 433 | D | A | -2.6182 | |
| 434 | I | A | -1.4333 | |
| 435 | Q | A | -1.7643 | |
| 436 | R | A | -2.5025 | |
| 437 | M | A | 0.0000 | |
| 438 | P | A | -1.1174 | |
| 439 | S | A | 0.0000 | |
| 440 | R | A | -0.8282 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | 0.0000 | |
| 443 | M | A | 0.2373 | |
| 444 | V | A | 0.0000 | |
| 445 | F | A | 0.0000 | |
| 446 | Q | A | -0.3646 | |
| 447 | P | A | 0.0000 | |
| 448 | L | A | 0.0000 | |
| 449 | Q | A | -1.6989 | |
| 450 | I | A | 0.0000 | |
| 451 | N | A | -2.2721 | |
| 452 | N | A | -1.9372 | |
| 453 | Y | A | -1.0321 | |
| 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 | -0.1465 | |
| 462 | Y | A | 0.7242 | |
| 463 | S | A | 0.1104 | |
| 464 | F | A | 0.1954 | |
| 465 | T | A | 0.0000 | |
| 466 | Q | A | -0.9795 | |
| 467 | V | A | 0.0000 | |
| 468 | Y | A | 0.0000 | |
| 469 | N | A | -0.5862 | |
| 470 | W | A | 0.0000 | |
| 471 | D | A | -1.6082 | |
| 472 | A | A | -1.7818 | |
| 473 | E | A | -2.8018 | |
| 474 | K | A | -2.7795 | |
| 475 | A | A | -1.6588 | |
| 476 | K | A | -1.6015 | |
| 477 | F | A | 0.0000 | |
| 478 | V | A | -0.6273 | |
| 479 | K | A | -1.5677 | |
| 480 | F | A | -0.7913 | |
| 481 | Q | A | -1.1926 | |
| 482 | E | A | -1.8002 | |
| 483 | L | A | 0.0000 | |
| 484 | N | A | -1.6636 | |
| 485 | V | A | 0.0000 | |
| 486 | Q | A | -1.6416 | |
| 487 | A | A | 0.0000 | |
| 488 | P | A | 0.0000 | |
| 489 | R | A | -0.3830 | |
| 490 | S | A | -0.1125 | |
| 491 | F | A | 0.0000 | |
| 492 | T | A | -0.2436 | |
| 493 | H | A | -0.5446 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -1.4056 | |
| 496 | I | A | 0.0000 | |
| 497 | N | A | -2.6822 | |
| 498 | K | A | -2.9245 | |
| 499 | R | A | -2.1657 | |
| 500 | N | A | 0.0000 | |
| 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 | -0.5269 | |
| 508 | K | A | -2.0190 | |
| 509 | G | A | -1.6478 | |
| 510 | N | A | -1.5356 | |
| 511 | T | A | 0.0000 | |
| 512 | Q | A | -1.3928 | |
| 513 | I | A | 0.0000 | |
| 514 | Y | A | 0.0000 | |
| 515 | K | A | -0.9221 | |
| 516 | H | A | 0.0000 | |
| 517 | V | A | 0.9422 | |
| 518 | I | A | 2.4015 | |
| 519 | V | A | 1.9286 | |
| 520 | D | A | 1.0069 | |
| 521 | L | A | 1.0458 | |
| 522 | S | A | -0.3440 | |
| 523 | A | A | -0.0117 | |
| 1 | Q | B | -1.5572 | |
| 2 | V | B | -1.0052 | |
| 3 | Q | B | -1.0918 | |
| 4 | L | B | 0.0000 | |
| 5 | V | B | 1.0249 | |
| 6 | E | B | 0.0000 | |
| 7 | S | B | -0.2520 | |
| 8 | G | B | -0.7009 | |
| 9 | G | B | 0.0409 | |
| 10 | G | B | 0.6299 | |
| 11 | L | B | 1.2950 | |
| 12 | V | B | -0.0899 | |
| 13 | K | B | -1.5801 | |
| 14 | P | B | -1.3686 | |
| 15 | G | B | -1.2611 | |
| 16 | G | B | -0.9545 | |
| 17 | S | B | -1.2809 | |
| 18 | L | B | -1.1071 | |
| 19 | R | B | -2.1600 | |
| 20 | L | B | 0.0000 | |
| 21 | S | B | -0.4207 | |
| 22 | C | B | 0.0000 | |
| 23 | A | B | -0.1011 | |
| 24 | A | B | 0.0000 | |
| 25 | S | B | -0.9650 | |
| 26 | G | B | -1.1181 | |
| 27 | F | B | -0.5290 | |
| 28 | T | B | -0.3374 | |
| 29 | F | B | 0.0000 | |
| 30 | S | B | -0.7980 | |
| 31 | D | B | -0.7718 | |
| 32 | H | B | 0.0000 | |
| 33 | Y | B | 0.0000 | |
| 34 | M | B | 0.0000 | |
| 35 | S | B | 0.0000 | |
| 36 | W | B | 0.0000 | |
| 37 | I | B | 0.0000 | |
| 38 | R | B | 0.0000 | |
| 39 | Q | B | -0.6350 | |
| 40 | A | B | -1.0603 | |
| 41 | P | B | -0.8452 | |
| 42 | G | B | -1.4714 | |
| 43 | K | B | -2.3991 | |
| 44 | G | B | -1.6136 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -1.0296 | |
| 47 | W | B | 0.0000 | |
| 48 | V | B | 0.0000 | |
| 49 | S | B | 0.0000 | |
| 50 | H | B | 0.0000 | |
| 51 | I | B | 0.0000 | |
| 52 | T | B | 0.0000 | |
| 53 | G | B | -0.4942 | |
| 54 | S | B | -0.5776 | |
| 55 | G | B | -0.4361 | |
| 56 | L | B | -0.3548 | |
| 57 | T | B | 0.0000 | |
| 58 | T | B | -0.1172 | |
| 59 | S | B | 0.0000 | |
| 60 | Y | B | -0.9880 | |
| 61 | A | B | 0.0000 | |
| 62 | D | B | -2.5506 | |
| 63 | S | B | -1.8567 | |
| 64 | V | B | 0.0000 | |
| 65 | K | B | -2.6799 | |
| 66 | G | B | -1.8370 | |
| 67 | R | B | -1.6850 | |
| 68 | F | B | 0.0000 | |
| 69 | T | B | -0.8801 | |
| 70 | I | B | 0.0000 | |
| 71 | S | B | -0.3271 | |
| 72 | R | B | -0.8590 | |
| 73 | D | B | -1.3833 | |
| 74 | N | B | -1.5271 | |
| 75 | A | B | -1.2937 | |
| 76 | K | B | -2.2520 | |
| 77 | N | B | -1.6841 | |
| 78 | S | B | 0.0000 | |
| 79 | L | B | 0.0000 | |
| 80 | Y | B | -0.5525 | |
| 81 | L | B | 0.0000 | |
| 82 | Q | B | -1.2828 | |
| 83 | M | B | 0.0000 | |
| 84 | N | B | -1.4474 | |
| 85 | S | B | -1.1481 | |
| 86 | L | B | 0.0000 | |
| 87 | T | B | -1.2105 | |
| 88 | A | B | -1.1761 | |
| 89 | E | B | -1.8436 | |
| 90 | D | B | 0.0000 | |
| 91 | T | B | -0.1738 | |
| 92 | A | B | 0.0000 | |
| 93 | V | B | 0.6453 | |
| 94 | Y | B | 0.0000 | |
| 95 | Y | B | 0.0000 | |
| 96 | C | B | 0.0000 | |
| 97 | A | B | 0.0000 | |
| 98 | R | B | 0.0000 | |
| 99 | I | B | 0.0000 | |
| 100 | D | B | -0.6417 | |
| 101 | E | B | -0.8971 | |
| 102 | W | B | -0.2726 | |
| 103 | L | B | 0.0000 | |
| 104 | R | B | 0.0000 | |
| 105 | L | B | 0.0000 | |
| 106 | P | B | 0.0000 | |
| 107 | V | B | 0.0000 | |
| 108 | D | B | -0.3463 | |
| 109 | Y | B | -0.0501 | |
| 110 | W | B | -0.2111 | |
| 111 | G | B | 0.0000 | |
| 112 | Q | B | -0.9889 | |
| 113 | G | B | 0.0000 | |
| 114 | T | B | 0.4874 | |
| 115 | L | B | 1.3171 | |
| 116 | V | B | 0.0000 | |
| 117 | T | B | 0.3726 | |
| 118 | V | B | 0.0000 | |
| 119 | S | B | -0.6127 | |
| 120 | S | B | -0.6499 | |
| 121 | A | B | -0.1745 | |
| 1 | E | C | -1.6852 | |
| 2 | I | C | 0.0000 | |
| 3 | V | C | 0.7188 | |
| 4 | M | C | 0.0000 | |
| 5 | T | C | -0.6164 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.5995 | |
| 8 | P | C | -0.2298 | |
| 9 | A | C | -0.3239 | |
| 10 | T | C | -0.4555 | |
| 11 | L | C | -0.3073 | |
| 12 | S | C | -0.7164 | |
| 13 | V | C | 0.0000 | |
| 14 | S | C | -1.3748 | |
| 15 | P | C | -1.6390 | |
| 16 | G | C | -1.9291 | |
| 17 | E | C | -2.7487 | |
| 18 | R | C | -2.8418 | |
| 19 | A | C | 0.0000 | |
| 20 | T | C | -0.6959 | |
| 21 | L | C | 0.0000 | |
| 22 | S | C | -0.8793 | |
| 23 | C | C | 0.0000 | |
| 24 | R | C | -2.1856 | |
| 25 | A | C | 0.0000 | |
| 26 | S | C | -1.0198 | |
| 27 | Q | C | -1.8152 | |
| 28 | S | C | -1.4452 | |
| 29 | V | C | 0.0000 | |
| 30 | S | C | -0.7040 | |
| 31 | S | C | 0.0000 | |
| 32 | N | C | 0.0000 | |
| 33 | L | C | 0.0000 | |
| 34 | A | C | 0.0000 | |
| 35 | W | C | 0.0000 | |
| 36 | Y | C | 0.0000 | |
| 37 | Q | C | 0.0000 | |
| 38 | Q | C | 0.0000 | |
| 39 | K | C | -1.3488 | |
| 40 | P | C | -0.9860 | |
| 41 | G | C | -1.3573 | |
| 42 | Q | C | -1.9043 | |
| 43 | A | C | -1.2529 | |
| 44 | P | C | 0.0000 | |
| 45 | R | C | -1.1346 | |
| 46 | L | C | -0.5024 | |
| 47 | L | C | 0.0000 | |
| 48 | I | C | 0.0000 | |
| 49 | Y | C | -0.1327 | |
| 50 | G | C | -0.6113 | |
| 51 | A | C | 0.0000 | |
| 52 | S | C | -0.8166 | |
| 53 | T | C | -0.8351 | |
| 54 | R | C | -1.0885 | |
| 55 | A | C | -0.7509 | |
| 56 | T | C | -0.5550 | |
| 57 | G | C | -0.6474 | |
| 58 | I | C | 0.0000 | |
| 59 | P | C | -0.4446 | |
| 60 | A | C | -0.3810 | |
| 61 | R | C | -0.6666 | |
| 62 | F | C | 0.0000 | |
| 63 | S | C | -0.5956 | |
| 64 | G | C | -0.5653 | |
| 65 | S | C | -0.8244 | |
| 66 | G | C | -1.3234 | |
| 67 | S | C | -1.2075 | |
| 68 | G | C | -1.3154 | |
| 69 | T | C | -1.9846 | |
| 70 | E | C | -2.7891 | |
| 71 | F | C | 0.0000 | |
| 72 | T | C | -0.9049 | |
| 73 | L | C | 0.0000 | |
| 74 | T | C | -0.6185 | |
| 75 | I | C | 0.0000 | |
| 76 | S | C | -1.4161 | |
| 77 | S | C | -1.7358 | |
| 78 | L | C | 0.0000 | |
| 79 | Q | C | -1.7603 | |
| 80 | S | C | -1.3113 | |
| 81 | E | C | -2.1233 | |
| 82 | D | C | 0.0000 | |
| 83 | F | C | -0.6659 | |
| 84 | A | C | 0.0000 | |
| 85 | V | C | -0.3513 | |
| 86 | Y | C | 0.0000 | |
| 87 | Y | C | 0.0000 | |
| 88 | C | C | 0.0000 | |
| 89 | Q | C | 0.0000 | |
| 90 | Q | C | 0.0000 | |
| 91 | Y | C | 0.0000 | |
| 92 | N | C | 0.0000 | |
| 93 | N | C | -1.2300 | |
| 94 | W | C | 0.0000 | |
| 95 | P | C | -0.6397 | |
| 96 | P | C | -0.9430 | |
| 97 | W | C | 0.0000 | |
| 98 | T | C | -0.2138 | |
| 99 | F | C | 0.0244 | |
| 100 | G | C | 0.0000 | |
| 101 | Q | C | -1.4474 | |
| 102 | G | C | 0.0000 | |
| 103 | T | C | 0.0000 | |
| 104 | K | C | -0.8855 | |
| 105 | V | C | 0.0000 | |
| 106 | E | C | -0.9123 | |
| 107 | I | C | 0.3765 | |
| 108 | K | C | -1.1668 |
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 | -0.6205 | 4.3075 | View | CSV | PDB |
| 4.5 | -0.6608 | 4.3008 | View | CSV | PDB |
| 5.0 | -0.7091 | 4.3021 | View | CSV | PDB |
| 5.5 | -0.7545 | 4.3136 | View | CSV | PDB |
| 6.0 | -0.7847 | 4.3336 | View | CSV | PDB |
| 6.5 | -0.7917 | 4.3602 | View | CSV | PDB |
| 7.0 | -0.7766 | 4.3899 | View | CSV | PDB |
| 7.5 | -0.747 | 4.4208 | View | CSV | PDB |
| 8.0 | -0.7094 | 4.452 | View | CSV | PDB |
| 8.5 | -0.6662 | 4.4829 | View | CSV | PDB |
| 9.0 | -0.6174 | 4.5131 | 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