| 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 (00:18:21)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/38ca340507858da/tmp/folded.pdb (00:18:21)
[INFO] Main: Simulation completed successfully. (00:27:03)
|
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 | -2.5761 | |
| 2 | K | A | -2.8896 | |
| 3 | P | A | -1.9692 | |
| 4 | A | A | -1.9499 | |
| 5 | K | A | -2.4988 | |
| 6 | P | A | -1.9506 | |
| 7 | K | A | -2.0722 | |
| 8 | C | A | -0.6253 | |
| 9 | P | A | -0.2843 | |
| 10 | A | A | 0.1294 | |
| 11 | V | A | 0.1209 | |
| 12 | C | A | -0.0451 | |
| 13 | T | A | 0.1147 | |
| 14 | C | A | -0.3987 | |
| 15 | T | A | -0.9709 | |
| 16 | K | A | -2.2019 | |
| 17 | D | A | -1.6014 | |
| 18 | N | A | 0.0000 | |
| 19 | A | A | 0.0000 | |
| 20 | L | A | -0.0219 | |
| 21 | C | A | 0.0000 | |
| 22 | E | A | -2.3827 | |
| 23 | N | A | -2.4871 | |
| 24 | A | A | 0.0000 | |
| 25 | R | A | -2.5332 | |
| 26 | S | A | -1.5087 | |
| 27 | I | A | -0.8801 | |
| 28 | P | A | -0.8730 | |
| 29 | R | A | -1.4442 | |
| 30 | T | A | -1.1230 | |
| 31 | V | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | P | A | -0.8206 | |
| 34 | D | A | -2.0468 | |
| 35 | V | A | 0.0000 | |
| 36 | I | A | -0.4284 | |
| 37 | S | A | 0.0000 | |
| 38 | L | A | 0.0000 | |
| 39 | S | A | 0.0000 | |
| 40 | F | A | 0.0000 | |
| 41 | V | A | 0.0000 | |
| 42 | R | A | -2.6836 | |
| 43 | S | A | -2.1966 | |
| 44 | G | A | -2.2428 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -1.6172 | |
| 47 | E | A | -1.8170 | |
| 48 | I | A | 0.0000 | |
| 49 | S | A | -1.5276 | |
| 50 | E | A | -1.9888 | |
| 51 | G | A | 0.0000 | |
| 52 | S | A | -0.3848 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | 1.4740 | |
| 55 | F | A | 0.7926 | |
| 56 | T | A | 0.0000 | |
| 57 | P | A | 0.0224 | |
| 58 | S | A | -0.6207 | |
| 59 | L | A | 0.0000 | |
| 60 | Q | A | -0.6959 | |
| 61 | L | A | 0.0000 | |
| 62 | L | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | F | A | 0.0000 | |
| 65 | T | A | 0.0000 | |
| 66 | S | A | -1.2597 | |
| 67 | N | A | 0.0000 | |
| 68 | S | A | -1.5055 | |
| 69 | F | A | 0.0000 | |
| 70 | D | A | -1.9042 | |
| 71 | V | A | -1.0976 | |
| 72 | I | A | 0.0000 | |
| 73 | S | A | -1.4640 | |
| 74 | D | A | -1.8583 | |
| 75 | D | A | -1.7428 | |
| 76 | A | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | I | A | -0.0984 | |
| 79 | G | A | 0.1473 | |
| 80 | L | A | 0.0000 | |
| 81 | P | A | -1.2711 | |
| 82 | H | A | -1.6404 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -1.0941 | |
| 85 | Y | A | -0.2091 | |
| 86 | L | A | 0.0000 | |
| 87 | F | A | 0.0000 | |
| 88 | I | A | 0.0000 | |
| 89 | E | A | 0.0000 | |
| 90 | N | A | -1.1754 | |
| 91 | N | A | 0.0000 | |
| 92 | N | A | -2.0313 | |
| 93 | I | A | 0.0000 | |
| 94 | K | A | -2.5440 | |
| 95 | S | A | -1.6156 | |
| 96 | I | A | 0.0000 | |
| 97 | S | A | -0.9088 | |
| 98 | R | A | -2.0537 | |
| 99 | H | A | -2.0908 | |
| 100 | T | A | 0.0000 | |
| 101 | F | A | 0.0000 | |
| 102 | R | A | -2.4631 | |
| 103 | G | A | -1.5836 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -2.8337 | |
| 106 | S | A | -1.7094 | |
| 107 | L | A | 0.0000 | |
| 108 | I | A | -0.2960 | |
| 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 | -1.5929 | |
| 115 | N | A | 0.0000 | |
| 116 | N | A | -2.4617 | |
| 117 | L | A | 0.0000 | |
| 118 | Q | A | -1.7762 | |
| 119 | T | A | -1.4440 | |
| 120 | L | A | 0.0000 | |
| 121 | P | A | -1.1751 | |
| 122 | K | A | -1.6548 | |
| 123 | D | A | -1.7133 | |
| 124 | I | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | K | A | -2.9014 | |
| 127 | G | A | -2.7039 | |
| 128 | L | A | 0.0000 | |
| 129 | D | A | -2.8168 | |
| 130 | S | A | -1.5566 | |
| 131 | L | A | 0.0000 | |
| 132 | T | A | -0.3892 | |
| 133 | N | A | 0.0000 | |
| 134 | V | A | 0.0000 | |
| 135 | D | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | R | A | -0.9581 | |
| 138 | G | A | -1.3297 | |
| 139 | N | A | -1.6302 | |
| 140 | S | A | -1.4287 | |
| 141 | F | A | 0.0000 | |
| 142 | N | A | -1.6216 | |
| 143 | C | A | 0.0000 | |
| 144 | D | A | -1.5198 | |
| 145 | C | A | -1.4069 | |
| 146 | K | A | -2.0304 | |
| 147 | L | A | 0.0000 | |
| 148 | K | A | -1.9332 | |
| 149 | W | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | V | A | 0.0000 | |
| 152 | E | A | -2.4106 | |
| 153 | W | A | -1.6450 | |
| 154 | L | A | -1.0880 | |
| 155 | G | A | -1.7065 | |
| 156 | H | A | -1.8291 | |
| 157 | T | A | -1.5340 | |
| 158 | N | A | -1.7192 | |
| 159 | A | A | 0.0000 | |
| 160 | T | A | -0.6043 | |
| 161 | V | A | -0.3733 | |
| 162 | E | A | 0.0000 | |
| 163 | D | A | -0.9207 | |
| 164 | I | A | 0.0000 | |
| 165 | Y | A | -1.4433 | |
| 166 | C | A | 0.0000 | |
| 167 | E | A | -2.5321 | |
| 168 | G | A | -2.1736 | |
| 169 | P | A | -1.7415 | |
| 170 | P | A | -2.0284 | |
| 171 | E | A | -2.7182 | |
| 172 | Y | A | -2.4764 | |
| 173 | K | A | -3.3427 | |
| 174 | K | A | -3.2173 | |
| 175 | R | A | -2.6640 | |
| 176 | K | A | -1.7461 | |
| 177 | I | A | 0.0000 | |
| 178 | N | A | -1.0779 | |
| 179 | S | A | -0.7560 | |
| 180 | L | A | -1.1819 | |
| 181 | S | A | -1.5966 | |
| 182 | S | A | -2.1623 | |
| 183 | K | A | -2.8663 | |
| 184 | D | A | -2.3280 | |
| 185 | F | A | 0.0000 | |
| 186 | D | A | -1.8889 | |
| 187 | C | A | 0.0000 | |
| 188 | I | A | 2.1687 | |
| 189 | I | A | 2.0159 | |
| 190 | T | A | 1.4308 | |
| 191 | E | A | -0.5108 | |
| 192 | F | A | 0.0000 | |
| 193 | A | A | -1.1114 | |
| 194 | K | A | -2.4511 | |
| 195 | S | A | -1.5650 | |
| 196 | Q | A | -1.5707 | |
| 197 | D | A | -1.9412 | |
| 198 | L | A | 0.0000 | |
| 199 | P | A | -0.9017 | |
| 200 | Y | A | -0.5645 | |
| 201 | Q | A | -0.7376 | |
| 202 | S | A | 0.0000 | |
| 203 | L | A | 0.2048 | |
| 204 | S | A | -0.1583 | |
| 205 | I | A | 0.0000 | |
| 206 | D | A | -0.4159 | |
| 207 | T | A | -0.4006 | |
| 208 | F | A | 0.0000 | |
| 209 | S | A | -0.5284 | |
| 210 | Y | A | 0.0000 | |
| 211 | L | A | 0.4365 | |
| 212 | N | A | -1.0914 | |
| 213 | D | A | -1.4031 | |
| 214 | E | A | -1.2687 | |
| 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 | 0.8543 | |
| 222 | F | A | 1.8066 | |
| 223 | T | A | 0.5935 | |
| 224 | G | A | 0.0000 | |
| 225 | K | A | -0.5324 | |
| 226 | C | A | 0.0000 | |
| 227 | I | A | 0.0000 | |
| 228 | F | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | E | A | -1.3697 | |
| 231 | W | A | 0.0000 | |
| 232 | D | A | -1.7811 | |
| 233 | H | A | -1.5428 | |
| 234 | V | A | -0.1959 | |
| 235 | E | A | -2.2963 | |
| 236 | K | A | -2.6017 | |
| 237 | T | A | -1.8506 | |
| 238 | F | A | 0.0000 | |
| 239 | R | A | -2.5351 | |
| 240 | N | A | -2.0877 | |
| 241 | Y | A | -1.0402 | |
| 242 | D | A | -1.4281 | |
| 243 | N | A | -1.2374 | |
| 244 | I | A | 0.0000 | |
| 245 | T | A | -0.5460 | |
| 246 | G | A | -0.2836 | |
| 247 | T | A | 0.5193 | |
| 248 | S | A | 0.9319 | |
| 249 | T | A | 0.0000 | |
| 250 | V | A | 0.0000 | |
| 251 | V | A | 0.0000 | |
| 252 | C | A | 0.0000 | |
| 253 | K | A | -0.4075 | |
| 254 | P | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | V | A | -0.0926 | |
| 257 | I | A | 0.0000 | |
| 258 | E | A | -1.9372 | |
| 259 | T | A | -0.9551 | |
| 260 | Q | A | -1.0961 | |
| 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 | 0.9974 | |
| 269 | F | A | 1.8538 | |
| 270 | G | A | 0.6828 | |
| 271 | G | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | H | A | -1.1892 | |
| 274 | I | A | 0.0000 | |
| 275 | Y | A | -0.5817 | |
| 276 | K | A | -0.5159 | |
| 277 | R | A | 0.0000 | |
| 278 | D | A | -0.5844 | |
| 279 | S | A | -0.1381 | |
| 280 | F | A | 1.1222 | |
| 281 | A | A | -0.1096 | |
| 282 | N | A | -1.3820 | |
| 283 | K | A | -1.7954 | |
| 284 | F | A | -0.9096 | |
| 285 | I | A | -0.3008 | |
| 286 | K | A | -1.2196 | |
| 287 | I | A | -0.3756 | |
| 288 | Q | A | -1.2795 | |
| 289 | D | A | -2.2044 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -1.0769 | |
| 292 | I | A | 0.9302 | |
| 293 | L | A | 1.4070 | |
| 294 | K | A | 0.1330 | |
| 295 | I | A | 0.0000 | |
| 296 | R | A | -0.5555 | |
| 297 | K | A | -0.9976 | |
| 298 | P | A | 0.0000 | |
| 299 | N | A | -0.8612 | |
| 300 | D | A | -0.5929 | |
| 301 | I | A | 0.0000 | |
| 302 | E | A | -0.3221 | |
| 303 | T | A | -0.3414 | |
| 304 | F | A | 0.0000 | |
| 305 | K | A | -2.0528 | |
| 306 | I | A | 0.0000 | |
| 307 | E | A | -3.0766 | |
| 308 | N | A | -2.7292 | |
| 309 | N | A | -2.4521 | |
| 310 | W | A | -1.4488 | |
| 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 | -1.3036 | |
| 318 | S | A | -1.4651 | |
| 319 | K | A | -1.5945 | |
| 320 | A | A | -0.5872 | |
| 321 | G | A | 0.0000 | |
| 322 | F | A | 0.1527 | |
| 323 | T | A | 0.0000 | |
| 324 | T | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | Y | A | 0.0000 | |
| 327 | K | A | -0.8479 | |
| 328 | W | A | -1.1485 | |
| 329 | N | A | -1.8297 | |
| 330 | G | A | -1.7729 | |
| 331 | N | A | -1.6628 | |
| 332 | G | A | 0.0000 | |
| 333 | F | A | 0.0000 | |
| 334 | Y | A | 0.1773 | |
| 335 | S | A | -0.1874 | |
| 336 | H | A | -0.2621 | |
| 337 | Q | A | -0.2207 | |
| 338 | S | A | -0.1134 | |
| 339 | L | A | 0.0000 | |
| 340 | H | A | 0.0000 | |
| 341 | A | A | 0.4305 | |
| 342 | W | A | 0.6282 | |
| 343 | Y | A | -0.0664 | |
| 344 | R | A | -1.6549 | |
| 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 | -0.3468 | |
| 351 | L | A | 0.0000 | |
| 352 | E | A | -1.0098 | |
| 353 | I | A | 0.0000 | |
| 354 | V | A | -0.3332 | |
| 355 | R | A | -0.8963 | |
| 356 | T | A | -0.7578 | |
| 357 | P | A | -0.7875 | |
| 358 | Q | A | -1.0704 | |
| 359 | T | A | -0.1003 | |
| 360 | L | A | 0.6939 | |
| 361 | R | A | -0.4441 | |
| 362 | T | A | -0.7328 | |
| 363 | P | A | -0.7714 | |
| 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 | -1.6657 | |
| 371 | S | A | -2.0932 | |
| 372 | Q | A | -2.7716 | |
| 373 | R | A | -3.6558 | |
| 374 | P | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | I | A | 0.0000 | |
| 377 | Y | A | 0.0000 | |
| 378 | Q | A | -1.1915 | |
| 379 | W | A | 0.0000 | |
| 380 | N | A | -1.5057 | |
| 381 | K | A | -2.2857 | |
| 382 | A | A | -1.0631 | |
| 383 | T | A | -0.8750 | |
| 384 | Q | A | -1.3560 | |
| 385 | L | A | -0.5575 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | -1.0567 | |
| 388 | N | A | -1.8499 | |
| 389 | Q | A | -2.0460 | |
| 390 | T | A | -1.8194 | |
| 391 | D | A | -2.4432 | |
| 392 | I | A | 0.0000 | |
| 393 | P | A | -2.0524 | |
| 394 | N | A | -2.7099 | |
| 395 | M | A | 0.0000 | |
| 396 | E | A | -3.8876 | |
| 397 | D | A | -3.1108 | |
| 398 | V | A | 0.0000 | |
| 399 | Y | A | -0.5032 | |
| 400 | A | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -0.5489 | |
| 403 | H | A | -0.7351 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -1.0855 | |
| 406 | V | A | -1.3300 | |
| 407 | K | A | -2.0789 | |
| 408 | G | A | -1.6116 | |
| 409 | D | A | -1.5303 | |
| 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 | -0.4367 | |
| 417 | F | A | 0.6368 | |
| 418 | I | A | 0.7486 | |
| 419 | G | A | -0.5694 | |
| 420 | D | A | -1.4439 | |
| 421 | S | A | 0.0000 | |
| 422 | K | A | 0.0000 | |
| 423 | V | A | 0.0000 | |
| 424 | M | A | 0.0000 | |
| 425 | K | A | -1.2971 | |
| 426 | W | A | 0.0000 | |
| 427 | G | A | -1.0135 | |
| 428 | G | A | -0.9017 | |
| 429 | S | A | -0.6773 | |
| 430 | S | A | -1.1791 | |
| 431 | F | A | 0.0000 | |
| 432 | Q | A | -1.8764 | |
| 433 | D | A | -2.4789 | |
| 434 | I | A | -1.1728 | |
| 435 | Q | A | -1.6656 | |
| 436 | R | A | -2.5153 | |
| 437 | M | A | 0.0000 | |
| 438 | P | A | -1.1147 | |
| 439 | S | A | 0.0000 | |
| 440 | R | A | -0.5966 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | 0.0000 | |
| 443 | M | A | 0.2612 | |
| 444 | V | A | 0.0000 | |
| 445 | F | A | 0.0000 | |
| 446 | Q | A | -0.3737 | |
| 447 | P | A | 0.0000 | |
| 448 | L | A | 0.0000 | |
| 449 | Q | A | -1.7723 | |
| 450 | I | A | 0.0000 | |
| 451 | N | A | -2.3187 | |
| 452 | N | A | -1.9852 | |
| 453 | Y | A | -1.1519 | |
| 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 | -0.1845 | |
| 462 | Y | A | 0.7334 | |
| 463 | S | A | 0.0685 | |
| 464 | F | A | 0.0762 | |
| 465 | T | A | 0.0000 | |
| 466 | Q | A | -0.9961 | |
| 467 | V | A | 0.0000 | |
| 468 | Y | A | 0.0000 | |
| 469 | N | A | -0.5510 | |
| 470 | W | A | 0.0000 | |
| 471 | D | A | -1.5828 | |
| 472 | A | A | -1.7989 | |
| 473 | E | A | -2.7922 | |
| 474 | K | A | -2.7601 | |
| 475 | A | A | -1.5586 | |
| 476 | K | A | -1.5127 | |
| 477 | F | A | 0.0000 | |
| 478 | V | A | -0.5757 | |
| 479 | K | A | -1.5346 | |
| 480 | F | A | -0.7579 | |
| 481 | Q | A | -1.2140 | |
| 482 | E | A | -2.0328 | |
| 483 | L | A | 0.0000 | |
| 484 | N | A | -1.7303 | |
| 485 | V | A | 0.0000 | |
| 486 | Q | A | -1.7986 | |
| 487 | A | A | 0.0000 | |
| 488 | P | A | 0.0000 | |
| 489 | R | A | -0.4124 | |
| 490 | S | A | -0.1189 | |
| 491 | F | A | 0.0000 | |
| 492 | T | A | -0.2421 | |
| 493 | H | A | -0.6122 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -1.4708 | |
| 496 | I | A | 0.0000 | |
| 497 | N | A | -2.7121 | |
| 498 | K | A | -2.9679 | |
| 499 | R | A | -2.3597 | |
| 500 | N | A | -1.6169 | |
| 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 | -0.6658 | |
| 508 | K | A | -2.1335 | |
| 509 | G | A | -1.8274 | |
| 510 | N | A | -1.8556 | |
| 511 | T | A | 0.0000 | |
| 512 | Q | A | 0.0000 | |
| 513 | I | A | 0.0000 | |
| 514 | Y | A | 0.0000 | |
| 515 | K | A | -1.2915 | |
| 516 | H | A | 0.0000 | |
| 517 | V | A | 0.8676 | |
| 518 | I | A | 2.7381 | |
| 519 | V | A | 2.1753 | |
| 520 | D | A | 1.0130 | |
| 521 | L | A | 0.4750 | |
| 522 | S | A | 0.0000 | |
| 523 | A | A | -0.1398 | |
| 1 | Q | B | -1.2821 | |
| 2 | V | B | -0.4919 | |
| 3 | T | B | -0.7344 | |
| 4 | L | B | 0.0000 | |
| 5 | K | B | -2.0486 | |
| 6 | E | B | 0.0000 | |
| 7 | S | B | -0.4106 | |
| 8 | G | B | 0.3396 | |
| 9 | P | B | 1.0839 | |
| 10 | V | B | 2.5390 | |
| 11 | L | B | 1.6658 | |
| 12 | V | B | 0.0000 | |
| 13 | K | B | -2.3160 | |
| 14 | P | B | -2.4283 | |
| 15 | R | B | -3.7364 | |
| 16 | E | B | -3.2427 | |
| 17 | T | B | -1.8806 | |
| 18 | L | B | 0.0000 | |
| 19 | T | B | -0.2555 | |
| 20 | L | B | 0.0000 | |
| 21 | T | B | -0.3882 | |
| 22 | C | B | 0.0000 | |
| 23 | T | B | -1.1184 | |
| 24 | V | B | 0.0000 | |
| 25 | S | B | -0.7469 | |
| 26 | G | B | -0.7267 | |
| 27 | F | B | 0.0000 | |
| 28 | S | B | -0.7919 | |
| 29 | L | B | 0.0000 | |
| 30 | R | B | -2.1835 | |
| 31 | N | B | 0.0000 | |
| 32 | M | B | -0.5071 | |
| 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 | -0.7145 | |
| 42 | P | B | -0.5057 | |
| 43 | P | B | -0.8892 | |
| 44 | G | B | -1.4335 | |
| 45 | K | B | -2.1385 | |
| 46 | A | B | -1.0845 | |
| 47 | L | B | 0.0000 | |
| 48 | E | B | -0.7618 | |
| 49 | W | B | 0.0000 | |
| 50 | L | B | 0.0000 | |
| 51 | A | B | 0.0000 | |
| 52 | H | B | -0.6911 | |
| 53 | I | B | 0.0000 | |
| 54 | F | B | 0.0000 | |
| 55 | S | B | -2.1266 | |
| 56 | N | B | -2.7994 | |
| 57 | D | B | -3.1762 | |
| 58 | E | B | -3.0609 | |
| 59 | K | B | -2.0444 | |
| 60 | S | B | -1.1999 | |
| 61 | Y | B | -0.6004 | |
| 62 | N | B | -1.0252 | |
| 63 | T | B | -0.9802 | |
| 64 | S | B | -0.9055 | |
| 65 | L | B | -0.8870 | |
| 66 | K | B | -1.7965 | |
| 67 | T | B | -1.0304 | |
| 68 | R | B | -1.1573 | |
| 69 | L | B | 0.0000 | |
| 70 | T | B | -0.4558 | |
| 71 | I | B | 0.0000 | |
| 72 | S | B | -0.7955 | |
| 73 | K | B | -1.0720 | |
| 74 | D | B | -1.3194 | |
| 75 | T | B | -1.5070 | |
| 76 | S | B | -1.5110 | |
| 77 | K | B | -2.1401 | |
| 78 | S | B | -1.5604 | |
| 79 | Q | B | -1.3169 | |
| 80 | V | B | 0.0000 | |
| 81 | V | B | 0.0850 | |
| 82 | L | B | 0.0000 | |
| 83 | T | B | -0.0475 | |
| 84 | M | B | 0.0000 | |
| 85 | T | B | -1.6676 | |
| 86 | N | B | -3.0810 | |
| 87 | M | B | 0.0000 | |
| 88 | D | B | -1.7892 | |
| 89 | P | B | -0.3076 | |
| 90 | V | B | 1.3004 | |
| 91 | D | B | 0.0000 | |
| 92 | T | B | 0.7753 | |
| 93 | A | B | 0.0000 | |
| 94 | T | B | 0.6307 | |
| 95 | Y | B | 0.0000 | |
| 96 | Y | B | 0.0000 | |
| 97 | C | B | 0.0000 | |
| 98 | A | B | 0.0000 | |
| 99 | R | B | 0.0000 | |
| 100 | I | B | 0.0000 | |
| 101 | G | B | 0.0000 | |
| 102 | V | B | 0.0000 | |
| 103 | L | B | 0.0000 | |
| 104 | G | B | 0.0000 | |
| 105 | S | B | 0.4661 | |
| 106 | Y | B | 1.2104 | |
| 107 | W | B | 1.0039 | |
| 108 | G | B | 0.0000 | |
| 109 | G | B | 0.0000 | |
| 110 | Y | B | 0.1570 | |
| 111 | F | B | 0.0000 | |
| 112 | D | B | -0.1606 | |
| 113 | F | B | 0.3003 | |
| 114 | W | B | -0.4056 | |
| 115 | G | B | 0.0000 | |
| 116 | Q | B | -1.5831 | |
| 117 | G | B | -0.6863 | |
| 118 | I | B | 0.6500 | |
| 119 | L | B | 1.9191 | |
| 120 | V | B | 0.0000 | |
| 121 | T | B | 1.0068 | |
| 122 | V | B | 0.0000 | |
| 123 | S | B | -0.4223 | |
| 124 | S | B | -0.8462 | |
| 1 | D | C | -1.7666 | |
| 2 | I | C | 0.0000 | |
| 3 | V | C | 0.7644 | |
| 4 | M | C | 0.0000 | |
| 5 | T | C | -0.3737 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.2268 | |
| 8 | P | C | -0.0198 | |
| 9 | L | C | 0.4717 | |
| 10 | S | C | -0.4019 | |
| 11 | L | C | -0.4410 | |
| 12 | P | C | -0.9385 | |
| 13 | V | C | 0.0000 | |
| 14 | T | C | -1.4817 | |
| 15 | P | C | -1.8718 | |
| 16 | G | C | -2.0820 | |
| 17 | E | C | -2.7283 | |
| 18 | P | C | -2.4016 | |
| 19 | A | C | 0.0000 | |
| 20 | S | C | -0.9187 | |
| 21 | I | C | 0.0000 | |
| 22 | S | C | -1.0765 | |
| 23 | C | C | 0.0000 | |
| 24 | R | C | -2.3962 | |
| 25 | S | C | 0.0000 | |
| 26 | S | C | -1.0075 | |
| 27 | Q | C | -1.5533 | |
| 28 | S | C | -1.0333 | |
| 29 | L | C | 0.0000 | |
| 30 | L | C | 0.2767 | |
| 31 | H | C | 0.1490 | |
| 32 | S | C | -0.5797 | |
| 33 | N | C | -0.2477 | |
| 34 | G | C | 0.0000 | |
| 35 | Y | C | 0.0000 | |
| 36 | N | C | 0.0617 | |
| 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 | -0.8696 | |
| 44 | K | C | -1.3704 | |
| 45 | P | C | -0.8473 | |
| 46 | G | C | -1.2723 | |
| 47 | Q | C | -1.6857 | |
| 48 | S | C | -1.1311 | |
| 49 | P | C | 0.0000 | |
| 50 | Q | C | -0.7573 | |
| 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 | 0.0913 | |
| 58 | N | C | 0.0000 | |
| 59 | R | C | -1.1207 | |
| 60 | A | C | -0.7318 | |
| 61 | P | C | -0.8723 | |
| 62 | G | C | -0.9471 | |
| 63 | V | C | 0.0000 | |
| 64 | P | C | -1.3404 | |
| 65 | D | C | -2.4100 | |
| 66 | R | C | -2.2502 | |
| 67 | F | C | 0.0000 | |
| 68 | S | C | -1.3051 | |
| 69 | G | C | -0.6604 | |
| 70 | S | C | -0.8288 | |
| 71 | G | C | -1.1944 | |
| 72 | S | C | -0.8987 | |
| 73 | G | C | -0.9771 | |
| 74 | T | C | -1.7398 | |
| 75 | D | C | -2.4850 | |
| 76 | F | C | 0.0000 | |
| 77 | T | C | -1.2543 | |
| 78 | L | C | 0.0000 | |
| 79 | K | C | -2.2308 | |
| 80 | I | C | 0.0000 | |
| 81 | S | C | -2.5096 | |
| 82 | R | C | -3.4527 | |
| 83 | V | C | 0.0000 | |
| 84 | E | C | -2.3229 | |
| 85 | A | C | -1.1814 | |
| 86 | E | C | -1.9515 | |
| 87 | D | C | 0.0000 | |
| 88 | V | C | -0.7466 | |
| 89 | G | C | 0.0000 | |
| 90 | V | C | -0.4047 | |
| 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 | -0.1557 | |
| 97 | L | C | -0.3294 | |
| 98 | Q | C | -1.4186 | |
| 99 | A | C | -0.9365 | |
| 100 | I | C | 0.0000 | |
| 101 | T | C | -0.1686 | |
| 102 | F | C | 0.3082 | |
| 103 | G | C | 0.0000 | |
| 104 | P | C | -0.2725 | |
| 105 | G | C | 0.0000 | |
| 106 | T | C | 0.0000 | |
| 107 | R | C | -1.5486 | |
| 108 | L | C | 0.0000 | |
| 109 | D | C | -0.9242 | |
| 110 | I | C | -0.6793 | |
| 111 | K | C | -1.5631 |
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 | -0.6443 | 4.2674 | View | CSV | PDB |
| 4.5 | -0.6887 | 4.2676 | View | CSV | PDB |
| 5.0 | -0.7406 | 4.2684 | View | CSV | PDB |
| 5.5 | -0.789 | 4.2705 | View | CSV | PDB |
| 6.0 | -0.8215 | 4.2764 | View | CSV | PDB |
| 6.5 | -0.8295 | 4.2891 | View | CSV | PDB |
| 7.0 | -0.8143 | 4.3096 | View | CSV | PDB |
| 7.5 | -0.7843 | 4.3352 | View | CSV | PDB |
| 8.0 | -0.7461 | 4.363 | View | CSV | PDB |
| 8.5 | -0.701 | 4.3916 | View | CSV | PDB |
| 9.0 | -0.6488 | 4.4203 | 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