| Chain sequence(s) |
A: KKPAKPKCPAVCTCTKDNALCENARSIPRTVPPDVISLSFVRSGFTEISEGSFLFTPSLQLLLFTSNSFDVISDDAFIGLPHLEYLFIENNNIKSISRHTFRGLKSLIHLSLANNNLQTLPKDIFKGLDSLTNVDLRGNSFNCDCKLKWLVEWLGHTNATVEDIYCEGPPEYKKRKINSLSSKDFDCIITEFAKSQDLPYQSLSIDTFSYLNDEYVVIAQPFTGKCIFLEWDHVEKTFRNYDNITGTSTVVCKPIVIETQLYVIVAQLFGGSHIYKRDSFANKFIKIQDIEILKIRKPNDIETFKIENNWYFVVADSSKAGFTTIYKWNGNGFYSHQSLHAWYRDTDVEYLEIVRTPQTLRTPHLILSSSSQRPVIYQWNKATQLFTNQTDIPNMEDVYAVKHFSVKGDVYICLTRFIGDSKVMKWGGSSFQDIQRMPSRGSMVFQPLQINNYQYAILGSDYSFTQVYNWDAEKAKFVKFQELNVQAPRSFTHVSINKRNFLFASSFKGNTQIYKHVIVDLSA
C: QSALTQPASVSGSPGQTITISCSGTSSDVGGYNYVSWYQQHPGKAPKLIIDEVSNRPSGVSNRFSGSKSGNTASLTISGLQTEDEADYFCSSYASSTTLVLFGGGTKLTVL B: QVQLQESGPGLVKPSETLSLTCTVSGGSISGYYWSWIRQSPGKGLEWIGYIYYSGSTKYNPSFKSRVTMSVDPSKNQFSLKLSSVTAADTAVYYCAAPRLLGKAFDIWGQGTTVIVSS 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 (00:19:11)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f1da192aca4ea95/tmp/folded.pdb (00:19:11)
[INFO] Main: Simulation completed successfully. (00:27:00)
|
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 | -2.8922 | |
| 3 | P | A | -1.9872 | |
| 4 | A | A | -1.9759 | |
| 5 | K | A | -2.5027 | |
| 6 | P | A | -1.9468 | |
| 7 | K | A | -2.0633 | |
| 8 | C | A | -0.6610 | |
| 9 | P | A | 0.0000 | |
| 10 | A | A | 0.2244 | |
| 11 | V | A | 0.4113 | |
| 12 | C | A | 0.2592 | |
| 13 | T | A | 0.2436 | |
| 14 | C | A | -0.4680 | |
| 15 | T | A | -1.0042 | |
| 16 | K | A | -2.2838 | |
| 17 | D | A | -1.8037 | |
| 18 | N | A | -0.9859 | |
| 19 | A | A | 0.0000 | |
| 20 | L | A | 0.0000 | |
| 21 | C | A | 0.0000 | |
| 22 | E | A | 0.0000 | |
| 23 | N | A | -0.8112 | |
| 24 | A | A | 0.0000 | |
| 25 | R | A | -1.9856 | |
| 26 | S | A | -1.4599 | |
| 27 | I | A | -0.9171 | |
| 28 | P | A | -0.9198 | |
| 29 | R | A | -1.4973 | |
| 30 | T | A | -1.1511 | |
| 31 | V | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | P | A | -0.9410 | |
| 34 | D | A | -2.1735 | |
| 35 | V | A | 0.0000 | |
| 36 | I | A | -0.7859 | |
| 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 | 0.0000 | |
| 43 | S | A | -0.7408 | |
| 44 | G | A | -1.2893 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -1.6175 | |
| 47 | E | A | -1.8523 | |
| 48 | I | A | 0.0000 | |
| 49 | S | A | -1.5980 | |
| 50 | E | A | -2.1132 | |
| 51 | G | A | 0.0000 | |
| 52 | S | A | -0.4537 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | 1.2811 | |
| 55 | F | A | 0.4964 | |
| 56 | T | A | 0.0000 | |
| 57 | P | A | -0.1282 | |
| 58 | S | A | -0.7822 | |
| 59 | L | A | 0.0000 | |
| 60 | Q | A | -0.8832 | |
| 61 | L | A | -0.2197 | |
| 62 | L | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | F | A | 0.0000 | |
| 65 | T | A | 0.0000 | |
| 66 | S | A | -0.4229 | |
| 67 | N | A | 0.0000 | |
| 68 | S | A | -1.2675 | |
| 69 | F | A | 0.0000 | |
| 70 | D | A | -1.9867 | |
| 71 | V | A | -1.2006 | |
| 72 | I | A | 0.0000 | |
| 73 | S | A | -1.6814 | |
| 74 | D | A | -2.2080 | |
| 75 | D | A | -1.8835 | |
| 76 | A | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | I | A | -0.1393 | |
| 79 | G | A | -0.1042 | |
| 80 | L | A | 0.0000 | |
| 81 | P | A | -1.2697 | |
| 82 | H | A | -1.6803 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -1.0203 | |
| 85 | Y | A | -0.1417 | |
| 86 | L | A | 0.0000 | |
| 87 | F | A | 0.0000 | |
| 88 | I | A | 0.0000 | |
| 89 | E | A | 0.0000 | |
| 90 | N | A | -1.1695 | |
| 91 | N | A | 0.0000 | |
| 92 | N | A | -2.1524 | |
| 93 | I | A | 0.0000 | |
| 94 | K | A | -2.6403 | |
| 95 | S | A | -1.6085 | |
| 96 | I | A | 0.0000 | |
| 97 | S | A | -1.1844 | |
| 98 | R | A | -2.4614 | |
| 99 | H | A | -2.3388 | |
| 100 | T | A | 0.0000 | |
| 101 | F | A | 0.0000 | |
| 102 | R | A | -2.4822 | |
| 103 | G | A | -1.5666 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -2.9716 | |
| 106 | S | A | -1.7096 | |
| 107 | L | A | 0.0000 | |
| 108 | I | A | -0.3021 | |
| 109 | H | A | -0.1485 | |
| 110 | L | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | A | A | -1.2679 | |
| 114 | N | A | -2.0500 | |
| 115 | N | A | 0.0000 | |
| 116 | N | A | -2.6783 | |
| 117 | L | A | 0.0000 | |
| 118 | Q | A | -2.2368 | |
| 119 | T | A | -1.5757 | |
| 120 | L | A | 0.0000 | |
| 121 | P | A | -1.2691 | |
| 122 | K | A | -1.6824 | |
| 123 | D | A | -1.7042 | |
| 124 | I | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | K | A | -3.0742 | |
| 127 | G | A | -2.6929 | |
| 128 | L | A | 0.0000 | |
| 129 | D | A | -2.7968 | |
| 130 | S | A | -1.5726 | |
| 131 | L | A | 0.0000 | |
| 132 | T | A | -0.6886 | |
| 133 | N | A | -0.7887 | |
| 134 | V | A | 0.0000 | |
| 135 | D | A | -1.1888 | |
| 136 | L | A | 0.0000 | |
| 137 | R | A | -2.0055 | |
| 138 | G | A | -1.6308 | |
| 139 | N | A | -2.0614 | |
| 140 | S | A | -1.8691 | |
| 141 | F | A | 0.0000 | |
| 142 | N | A | -1.8797 | |
| 143 | C | A | 0.0000 | |
| 144 | D | A | -1.5053 | |
| 145 | C | A | -1.3683 | |
| 146 | K | A | -1.9302 | |
| 147 | L | A | 0.0000 | |
| 148 | K | A | -1.6864 | |
| 149 | W | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | V | A | 0.0000 | |
| 152 | E | A | -1.5804 | |
| 153 | W | A | -1.2366 | |
| 154 | L | A | -0.8490 | |
| 155 | G | A | -1.4305 | |
| 156 | H | A | -1.6359 | |
| 157 | T | A | -1.4890 | |
| 158 | N | A | -1.8048 | |
| 159 | A | A | 0.0000 | |
| 160 | T | A | -0.8715 | |
| 161 | V | A | -1.1150 | |
| 162 | E | A | -1.8958 | |
| 163 | D | A | -1.8615 | |
| 164 | I | A | 0.0000 | |
| 165 | Y | A | -1.7393 | |
| 166 | C | A | 0.0000 | |
| 167 | E | A | -3.5478 | |
| 168 | G | A | -2.7599 | |
| 169 | P | A | -1.9932 | |
| 170 | P | A | -2.2800 | |
| 171 | E | A | -2.9681 | |
| 172 | Y | A | -2.9206 | |
| 173 | K | A | -4.1734 | |
| 174 | K | A | -3.8393 | |
| 175 | R | A | -3.3990 | |
| 176 | K | A | -2.1683 | |
| 177 | I | A | 0.0000 | |
| 178 | N | A | -1.3029 | |
| 179 | S | A | -0.8987 | |
| 180 | L | A | -1.2197 | |
| 181 | S | A | -1.5707 | |
| 182 | S | A | -2.0267 | |
| 183 | K | A | -2.9608 | |
| 184 | D | A | -2.7538 | |
| 185 | F | A | 0.0000 | |
| 186 | D | A | -2.1026 | |
| 187 | C | A | 0.0000 | |
| 188 | I | A | 1.6274 | |
| 189 | I | A | 1.7552 | |
| 190 | T | A | 0.0000 | |
| 191 | E | A | -0.0840 | |
| 192 | F | A | 0.0000 | |
| 193 | A | A | -0.9164 | |
| 194 | K | A | -2.2902 | |
| 195 | S | A | -1.4007 | |
| 196 | Q | A | -1.2369 | |
| 197 | D | A | -1.4578 | |
| 198 | L | A | 0.0000 | |
| 199 | P | A | -0.7514 | |
| 200 | Y | A | -0.4647 | |
| 201 | Q | A | -0.6934 | |
| 202 | S | A | 0.0000 | |
| 203 | L | A | 0.2420 | |
| 204 | S | A | -0.1437 | |
| 205 | I | A | 0.0000 | |
| 206 | D | A | -0.4357 | |
| 207 | T | A | -0.4285 | |
| 208 | F | A | 0.0000 | |
| 209 | S | A | -0.7839 | |
| 210 | Y | A | 0.0000 | |
| 211 | L | A | 0.2978 | |
| 212 | N | A | -1.3926 | |
| 213 | D | A | -1.9090 | |
| 214 | E | A | -1.6617 | |
| 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 | 0.8881 | |
| 222 | F | A | 1.8307 | |
| 223 | T | A | 0.6293 | |
| 224 | G | A | 0.0000 | |
| 225 | K | A | -0.4146 | |
| 226 | C | A | 0.0000 | |
| 227 | I | A | 0.0000 | |
| 228 | F | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | E | A | -1.5381 | |
| 231 | W | A | 0.0000 | |
| 232 | D | A | -1.7897 | |
| 233 | H | A | -1.5428 | |
| 234 | V | A | -0.1936 | |
| 235 | E | A | -2.2959 | |
| 236 | K | A | -2.6029 | |
| 237 | T | A | -1.8593 | |
| 238 | F | A | 0.0000 | |
| 239 | R | A | -2.5859 | |
| 240 | N | A | -2.1081 | |
| 241 | Y | A | -1.0539 | |
| 242 | D | A | -1.4009 | |
| 243 | N | A | -1.1208 | |
| 244 | I | A | 0.0000 | |
| 245 | T | A | -0.4782 | |
| 246 | G | A | -0.0216 | |
| 247 | T | A | 0.5198 | |
| 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 | -0.3678 | |
| 254 | P | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | V | A | -0.1679 | |
| 257 | I | A | 0.0000 | |
| 258 | E | A | -1.9340 | |
| 259 | T | A | -0.9726 | |
| 260 | Q | A | -1.0597 | |
| 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 | 1.0443 | |
| 269 | F | A | 1.8920 | |
| 270 | G | A | 0.6988 | |
| 271 | G | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | H | A | -1.1379 | |
| 274 | I | A | 0.0000 | |
| 275 | Y | A | -0.6101 | |
| 276 | K | A | -0.7055 | |
| 277 | R | A | 0.0000 | |
| 278 | D | A | -0.6522 | |
| 279 | S | A | -0.1410 | |
| 280 | F | A | 1.1256 | |
| 281 | A | A | -0.1150 | |
| 282 | N | A | -1.4093 | |
| 283 | K | A | -1.8772 | |
| 284 | F | A | -0.9702 | |
| 285 | I | A | -0.3309 | |
| 286 | K | A | -1.0811 | |
| 287 | I | A | -0.3691 | |
| 288 | Q | A | -1.2806 | |
| 289 | D | A | -2.1738 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -1.1163 | |
| 292 | I | A | 0.9208 | |
| 293 | L | A | 1.3727 | |
| 294 | K | A | 0.0432 | |
| 295 | I | A | 0.0000 | |
| 296 | R | A | -0.3436 | |
| 297 | K | A | -0.8402 | |
| 298 | P | A | 0.0000 | |
| 299 | N | A | -0.8158 | |
| 300 | D | A | -0.6374 | |
| 301 | I | A | 0.0000 | |
| 302 | E | A | -0.3684 | |
| 303 | T | A | -0.3235 | |
| 304 | F | A | 0.0000 | |
| 305 | K | A | -1.9735 | |
| 306 | I | A | 0.0000 | |
| 307 | E | A | -3.0405 | |
| 308 | N | A | -2.6821 | |
| 309 | N | A | -2.3867 | |
| 310 | W | A | -1.3919 | |
| 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 | -1.1846 | |
| 318 | S | A | -1.3621 | |
| 319 | K | A | -1.5416 | |
| 320 | A | A | -0.5381 | |
| 321 | G | A | 0.0000 | |
| 322 | F | A | 0.0721 | |
| 323 | T | A | 0.0000 | |
| 324 | T | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | Y | A | 0.0000 | |
| 327 | K | A | -0.9690 | |
| 328 | W | A | -1.0806 | |
| 329 | N | A | -1.8727 | |
| 330 | G | A | -1.7677 | |
| 331 | N | A | -1.6864 | |
| 332 | G | A | 0.0000 | |
| 333 | F | A | 0.0000 | |
| 334 | Y | A | -0.0233 | |
| 335 | S | A | -0.2515 | |
| 336 | H | A | -0.2642 | |
| 337 | Q | A | -0.2183 | |
| 338 | S | A | -0.1323 | |
| 339 | L | A | 0.0000 | |
| 340 | H | A | 0.0000 | |
| 341 | A | A | 0.4152 | |
| 342 | W | A | 0.6385 | |
| 343 | Y | A | -0.0157 | |
| 344 | R | A | -1.4845 | |
| 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 | -0.2424 | |
| 351 | L | A | 0.0000 | |
| 352 | E | A | -0.8869 | |
| 353 | I | A | 0.0000 | |
| 354 | V | A | -0.5286 | |
| 355 | R | A | -0.9050 | |
| 356 | T | A | -0.7083 | |
| 357 | P | A | -0.7618 | |
| 358 | Q | A | -1.1680 | |
| 359 | T | A | -0.2477 | |
| 360 | L | A | 0.3979 | |
| 361 | R | A | -1.0537 | |
| 362 | T | A | -0.9443 | |
| 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 | -1.5848 | |
| 371 | S | A | -2.0138 | |
| 372 | Q | A | -2.5889 | |
| 373 | R | A | -3.3335 | |
| 374 | P | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | I | A | 0.0000 | |
| 377 | Y | A | 0.0000 | |
| 378 | Q | A | -1.1891 | |
| 379 | W | A | 0.0000 | |
| 380 | N | A | -1.4657 | |
| 381 | K | A | -2.2267 | |
| 382 | A | A | -1.0204 | |
| 383 | T | A | -0.8037 | |
| 384 | Q | A | -1.1803 | |
| 385 | L | A | -0.4876 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | -1.1011 | |
| 388 | N | A | -1.9399 | |
| 389 | Q | A | -2.2849 | |
| 390 | T | A | -2.0172 | |
| 391 | D | A | -2.6978 | |
| 392 | I | A | 0.0000 | |
| 393 | P | A | -2.0845 | |
| 394 | N | A | -2.5099 | |
| 395 | M | A | 0.0000 | |
| 396 | E | A | -3.7328 | |
| 397 | D | A | -2.9491 | |
| 398 | V | A | 0.0000 | |
| 399 | Y | A | -0.4963 | |
| 400 | A | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -0.4626 | |
| 403 | H | A | -0.5965 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -1.0331 | |
| 406 | V | A | -1.2730 | |
| 407 | K | A | -2.0621 | |
| 408 | G | A | -1.5866 | |
| 409 | D | A | -1.5124 | |
| 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 | -0.4737 | |
| 417 | F | A | 0.8289 | |
| 418 | I | A | 1.2126 | |
| 419 | G | A | -0.5148 | |
| 420 | D | A | -1.7351 | |
| 421 | S | A | 0.0000 | |
| 422 | K | A | -1.6397 | |
| 423 | V | A | 0.0000 | |
| 424 | M | A | 0.0000 | |
| 425 | K | A | -1.5331 | |
| 426 | W | A | 0.0000 | |
| 427 | G | A | -1.1370 | |
| 428 | G | A | -0.9248 | |
| 429 | S | A | -0.6977 | |
| 430 | S | A | -1.1445 | |
| 431 | F | A | 0.0000 | |
| 432 | Q | A | -2.2632 | |
| 433 | D | A | -2.4305 | |
| 434 | I | A | -1.4805 | |
| 435 | Q | A | -1.8530 | |
| 436 | R | A | -2.6055 | |
| 437 | M | A | 0.0000 | |
| 438 | P | A | -1.1698 | |
| 439 | S | A | 0.0000 | |
| 440 | R | A | -0.4466 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | 0.0000 | |
| 443 | M | A | 0.3185 | |
| 444 | V | A | 0.0000 | |
| 445 | F | A | 0.0000 | |
| 446 | Q | A | -0.3581 | |
| 447 | P | A | 0.0000 | |
| 448 | L | A | 0.0000 | |
| 449 | Q | A | -1.7421 | |
| 450 | I | A | 0.0000 | |
| 451 | N | A | -2.3115 | |
| 452 | N | A | -1.9812 | |
| 453 | Y | A | -1.1278 | |
| 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 | -0.0772 | |
| 462 | Y | A | 0.8147 | |
| 463 | S | A | 0.2159 | |
| 464 | F | A | 0.3274 | |
| 465 | T | A | 0.0000 | |
| 466 | Q | A | -0.9118 | |
| 467 | V | A | 0.0000 | |
| 468 | Y | A | 0.0000 | |
| 469 | N | A | -0.5475 | |
| 470 | W | A | 0.0000 | |
| 471 | D | A | -1.6372 | |
| 472 | A | A | -1.8230 | |
| 473 | E | A | -2.8372 | |
| 474 | K | A | -2.8339 | |
| 475 | A | A | -1.7035 | |
| 476 | K | A | -1.6131 | |
| 477 | F | A | 0.0000 | |
| 478 | V | A | -0.5144 | |
| 479 | K | A | -1.4683 | |
| 480 | F | A | -0.6993 | |
| 481 | Q | A | -1.1638 | |
| 482 | E | A | -1.8291 | |
| 483 | L | A | 0.0000 | |
| 484 | N | A | -1.6337 | |
| 485 | V | A | 0.0000 | |
| 486 | Q | A | -1.7007 | |
| 487 | A | A | 0.0000 | |
| 488 | P | A | 0.0000 | |
| 489 | R | A | -0.3901 | |
| 490 | S | A | -0.1176 | |
| 491 | F | A | 0.0000 | |
| 492 | T | A | -0.2530 | |
| 493 | H | A | -0.5856 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -1.4125 | |
| 496 | I | A | 0.0000 | |
| 497 | N | A | -2.5605 | |
| 498 | K | A | -2.8363 | |
| 499 | R | A | -2.0066 | |
| 500 | N | A | -1.3752 | |
| 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 | -0.5982 | |
| 508 | K | A | -2.0893 | |
| 509 | G | A | -1.7336 | |
| 510 | N | A | -1.6632 | |
| 511 | T | A | 0.0000 | |
| 512 | Q | A | 0.0000 | |
| 513 | I | A | 0.0000 | |
| 514 | Y | A | 0.0000 | |
| 515 | K | A | -0.8657 | |
| 516 | H | A | 0.0000 | |
| 517 | V | A | 1.1869 | |
| 518 | I | A | 2.7023 | |
| 519 | V | A | 1.9212 | |
| 520 | D | A | 0.6203 | |
| 521 | L | A | 0.3718 | |
| 522 | S | A | 0.0000 | |
| 523 | A | A | -0.2095 | |
| 1 | Q | B | -1.6841 | |
| 2 | V | B | 0.0000 | |
| 3 | Q | B | -1.8324 | |
| 4 | L | B | 0.0000 | |
| 5 | Q | B | -1.4070 | |
| 6 | E | B | 0.0000 | |
| 7 | S | B | -0.8133 | |
| 8 | G | B | -0.5348 | |
| 9 | P | B | 0.0646 | |
| 10 | G | B | 0.5493 | |
| 11 | L | B | 1.1982 | |
| 12 | V | B | 0.0000 | |
| 13 | K | B | -1.7013 | |
| 14 | P | B | -1.1691 | |
| 15 | S | B | -1.2072 | |
| 16 | E | B | -1.5466 | |
| 17 | T | B | -1.2331 | |
| 18 | L | B | 0.0000 | |
| 19 | S | B | -0.9383 | |
| 20 | L | B | 0.0000 | |
| 21 | T | B | -0.6066 | |
| 22 | C | B | 0.0000 | |
| 23 | T | B | -1.0699 | |
| 24 | V | B | 0.0000 | |
| 25 | S | B | -1.4252 | |
| 26 | G | B | -1.3758 | |
| 27 | G | B | -1.1271 | |
| 28 | S | B | -0.5091 | |
| 29 | I | B | 0.0000 | |
| 30 | S | B | -0.0999 | |
| 31 | G | B | 0.0000 | |
| 32 | Y | B | -0.0467 | |
| 33 | Y | B | 0.0000 | |
| 34 | W | B | 0.0000 | |
| 35 | S | B | 0.0000 | |
| 36 | W | B | 0.0000 | |
| 37 | I | B | 0.0000 | |
| 38 | R | B | -0.6013 | |
| 39 | Q | B | -0.8946 | |
| 40 | S | B | -0.9943 | |
| 41 | P | B | -1.0198 | |
| 42 | G | B | -1.5098 | |
| 43 | K | B | -2.3221 | |
| 44 | G | B | -1.5525 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -1.1376 | |
| 47 | W | B | 0.0000 | |
| 48 | I | B | 0.0000 | |
| 49 | G | B | 0.0000 | |
| 50 | Y | B | 0.0000 | |
| 51 | I | B | 0.0000 | |
| 52 | Y | B | 0.0000 | |
| 53 | Y | B | -0.1104 | |
| 54 | S | B | -0.0561 | |
| 55 | G | B | -0.3625 | |
| 56 | S | B | 0.0000 | |
| 57 | T | B | -0.0427 | |
| 58 | K | B | 0.0000 | |
| 59 | Y | B | -0.5648 | |
| 60 | N | B | -0.9145 | |
| 61 | P | B | -1.1732 | |
| 62 | S | B | -1.0365 | |
| 63 | F | B | 0.0000 | |
| 64 | K | B | -2.0413 | |
| 65 | S | B | -1.3336 | |
| 66 | R | B | -1.3680 | |
| 67 | V | B | 0.0000 | |
| 68 | T | B | -0.9127 | |
| 69 | M | B | 0.0000 | |
| 70 | S | B | -0.4666 | |
| 71 | V | B | -0.5785 | |
| 72 | D | B | -1.3584 | |
| 73 | P | B | -1.2945 | |
| 74 | S | B | -1.4122 | |
| 75 | K | B | -2.2494 | |
| 76 | N | B | -1.5709 | |
| 77 | Q | B | -1.3413 | |
| 78 | F | B | 0.0000 | |
| 79 | S | B | -0.5836 | |
| 80 | L | B | 0.0000 | |
| 81 | K | B | -1.4049 | |
| 82 | L | B | 0.0000 | |
| 83 | S | B | -0.9871 | |
| 84 | S | B | -0.9741 | |
| 85 | V | B | 0.0000 | |
| 86 | T | B | -0.4837 | |
| 87 | A | B | -0.0929 | |
| 88 | A | B | 0.1245 | |
| 89 | D | B | 0.0000 | |
| 90 | T | B | 0.4824 | |
| 91 | A | B | 0.0000 | |
| 92 | V | B | 0.1972 | |
| 93 | Y | B | 0.0000 | |
| 94 | Y | B | 0.0000 | |
| 95 | C | B | 0.0000 | |
| 96 | A | B | 0.0000 | |
| 97 | A | B | 0.0000 | |
| 98 | P | B | 0.0000 | |
| 99 | R | B | -0.8666 | |
| 100 | L | B | 0.0000 | |
| 101 | L | B | 0.0000 | |
| 102 | G | B | 0.0000 | |
| 103 | K | B | -0.8590 | |
| 104 | A | B | 0.0000 | |
| 105 | F | B | 0.0000 | |
| 106 | D | B | -1.0522 | |
| 107 | I | B | 0.0000 | |
| 108 | W | B | 0.0000 | |
| 109 | G | B | 0.0000 | |
| 110 | Q | B | -1.9086 | |
| 111 | G | B | 0.0000 | |
| 112 | T | B | -0.4084 | |
| 113 | T | B | 0.2055 | |
| 114 | V | B | 0.0000 | |
| 115 | I | B | 1.0952 | |
| 116 | V | B | 0.0000 | |
| 117 | S | B | -0.1878 | |
| 118 | S | B | -0.5777 | |
| 1 | Q | C | -1.3658 | |
| 2 | S | C | -0.7932 | |
| 3 | A | C | -0.6084 | |
| 4 | L | C | 0.0000 | |
| 5 | T | C | -0.3503 | |
| 6 | Q | C | -0.5673 | |
| 7 | P | C | -0.4896 | |
| 8 | A | C | -0.6272 | |
| 9 | S | C | -0.8360 | |
| 10 | V | C | -0.3625 | |
| 11 | S | C | -0.2115 | |
| 12 | G | C | 0.0000 | |
| 13 | S | C | -0.1513 | |
| 14 | P | C | -0.6769 | |
| 15 | G | C | -1.3120 | |
| 16 | Q | C | -1.5500 | |
| 17 | T | C | -0.8097 | |
| 18 | I | C | -0.2425 | |
| 19 | T | C | -0.0422 | |
| 20 | I | C | 0.0000 | |
| 21 | S | C | -0.3025 | |
| 22 | C | C | 0.0000 | |
| 23 | S | C | -0.5338 | |
| 24 | G | C | -0.6251 | |
| 25 | T | C | -0.6957 | |
| 26 | S | C | -0.7778 | |
| 27 | S | C | -0.5111 | |
| 28 | D | C | 0.0000 | |
| 29 | V | C | 0.0000 | |
| 30 | G | C | -1.2207 | |
| 31 | G | C | -0.9593 | |
| 32 | Y | C | -0.8018 | |
| 33 | N | C | -1.6509 | |
| 34 | Y | C | -0.9995 | |
| 35 | V | C | 0.0000 | |
| 36 | S | C | 0.0000 | |
| 37 | W | C | 0.0000 | |
| 38 | Y | C | 0.0000 | |
| 39 | Q | C | 0.0000 | |
| 40 | Q | C | 0.0000 | |
| 41 | H | C | -1.8590 | |
| 42 | P | C | -1.2980 | |
| 43 | G | C | -1.5847 | |
| 44 | K | C | -2.4907 | |
| 45 | A | C | -1.6471 | |
| 46 | P | C | 0.0000 | |
| 47 | K | C | -1.7431 | |
| 48 | L | C | 0.0000 | |
| 49 | I | C | 0.0000 | |
| 50 | I | C | 0.0000 | |
| 51 | D | C | 0.0000 | |
| 52 | E | C | -2.1928 | |
| 53 | V | C | -1.4393 | |
| 54 | S | C | -1.6001 | |
| 55 | N | C | -2.0548 | |
| 56 | R | C | -1.8194 | |
| 57 | P | C | -0.9398 | |
| 58 | S | C | -0.6968 | |
| 59 | G | C | -0.7531 | |
| 60 | V | C | -0.9288 | |
| 61 | S | C | -1.0175 | |
| 62 | N | C | -1.6761 | |
| 63 | R | C | -1.2054 | |
| 64 | F | C | 0.0000 | |
| 65 | S | C | -0.9284 | |
| 66 | G | C | -0.8843 | |
| 67 | S | C | -0.9601 | |
| 68 | K | C | -1.0852 | |
| 69 | S | C | -0.8949 | |
| 70 | G | C | -1.1611 | |
| 71 | N | C | -1.2733 | |
| 72 | T | C | -0.8558 | |
| 73 | A | C | 0.0000 | |
| 74 | S | C | -0.3718 | |
| 75 | L | C | 0.0000 | |
| 76 | T | C | -0.2222 | |
| 77 | I | C | 0.0000 | |
| 78 | S | C | -1.0085 | |
| 79 | G | C | -1.0802 | |
| 80 | L | C | 0.0000 | |
| 81 | Q | C | -1.6575 | |
| 82 | T | C | -1.3729 | |
| 83 | E | C | -2.4044 | |
| 84 | D | C | 0.0000 | |
| 85 | E | C | -2.0450 | |
| 86 | A | C | 0.0000 | |
| 87 | D | C | -1.5052 | |
| 88 | Y | C | 0.0000 | |
| 89 | F | C | 0.0000 | |
| 90 | C | C | 0.0000 | |
| 91 | S | C | 0.0000 | |
| 92 | S | C | 0.0000 | |
| 93 | Y | C | 0.0000 | |
| 94 | A | C | 0.0000 | |
| 95 | S | C | -0.3543 | |
| 96 | S | C | -0.0785 | |
| 97 | T | C | -0.3050 | |
| 98 | T | C | 0.0000 | |
| 99 | L | C | 0.0000 | |
| 100 | V | C | 0.0000 | |
| 101 | L | C | 0.0000 | |
| 102 | F | C | 0.0000 | |
| 103 | G | C | 0.0000 | |
| 104 | G | C | -1.2874 | |
| 105 | G | C | -1.2027 | |
| 106 | T | C | 0.0000 | |
| 107 | K | C | -2.0120 | |
| 108 | L | C | 0.0000 | |
| 109 | T | C | -0.5819 | |
| 110 | V | C | -0.1990 | |
| 111 | L | C | 1.3239 |
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 | -0.6645 | 4.3505 | View | CSV | PDB |
| 4.5 | -0.7027 | 4.3507 | View | CSV | PDB |
| 5.0 | -0.7472 | 4.3514 | View | CSV | PDB |
| 5.5 | -0.7873 | 4.3535 | View | CSV | PDB |
| 6.0 | -0.8113 | 4.359 | View | CSV | PDB |
| 6.5 | -0.8114 | 4.3706 | View | CSV | PDB |
| 7.0 | -0.7894 | 4.389 | View | CSV | PDB |
| 7.5 | -0.7539 | 4.4182 | View | CSV | PDB |
| 8.0 | -0.711 | 4.4477 | View | CSV | PDB |
| 8.5 | -0.6629 | 4.4769 | View | CSV | PDB |
| 9.0 | -0.6091 | 4.5054 | 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