| Chain sequence(s) |
A: KKPAKPKCPAVCTCTKDNALCENARSIPRTVPPDVISLSFVRSGFTEISEGSFLFTPSLQLLLFTSNSFDVISDDAFIGLPHLEYLFIENNNIKSISRHTFRGLKSLIHLSLANNNLQTLPKDIFKGLDSLTNVDLRGNSFNCDCKLKWLVEWLGHTNATVEDIYCEGPPEYKKRKINSLSSKDFDCIITEFAKSQDLPYQSLSIDTFSYLNDEYVVIAQPFTGKCIFLEWDHVEKTFRNYDNITGTSTVVCKPIVIETQLYVIVAQLFGGSHIYKRDSFANKFIKIQDIEILKIRKPNDIETFKIENNWYFVVADSSKAGFTTIYKWNGNGFYSHQSLHAWYRDTDVEYLEIVRTPQTLRTPHLILSSSSQRPVIYQWNKATQLFTNQTDIPNMEDVYAVKHFSVKGDVYICLTRFIGDSKVMKWGGSSFQDIQRMPSRGSMVFQPLQINNYQYAILGSDYSFTQVYNWDAEKAKFVKFQELNVQAPRSFTHVSINKRNFLFASSFKGNTQIYKHVIVDLSA
C: EIVLTQSPGTLSLSPGERATLSCRASQSVSSSHLAWYQQKPGQAPRLLIYGASSRAPGIPDRFSGSGSGTDFTLTINRLEPEDFAVYYCQQYSYSLFTFGPGTTVDIK B: QVQLVESGGGVVQPGGSLRLSCAASGFIFSHYAMHWVRQAPGKGLEWMAVISYDDSDEYYADSVKGRFTISRDKSKNTLYLQMHSLRPDDTAVYYCARASHPLNVISPSGPHWGQGTLVIVSS 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 (00:18:31)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/1218b3837217287/tmp/folded.pdb (00:18:31)
[INFO] Main: Simulation completed successfully. (00:27:14)
|
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 | -2.5831 | |
| 2 | K | A | -2.8677 | |
| 3 | P | A | -1.9468 | |
| 4 | A | A | -1.8715 | |
| 5 | K | A | -2.5213 | |
| 6 | P | A | -2.0577 | |
| 7 | K | A | -2.0028 | |
| 8 | C | A | -0.6265 | |
| 9 | P | A | -0.3135 | |
| 10 | A | A | 0.2389 | |
| 11 | V | A | 0.2923 | |
| 12 | C | A | 0.1166 | |
| 13 | T | A | 0.1764 | |
| 14 | C | A | -0.4446 | |
| 15 | T | A | -1.0058 | |
| 16 | K | A | -2.2817 | |
| 17 | D | A | -1.8760 | |
| 18 | N | A | 0.0000 | |
| 19 | A | A | 0.0000 | |
| 20 | L | A | 0.0000 | |
| 21 | C | A | 0.0000 | |
| 22 | E | A | -1.1483 | |
| 23 | N | A | -1.9015 | |
| 24 | A | A | 0.0000 | |
| 25 | R | A | -2.3735 | |
| 26 | S | A | -1.5916 | |
| 27 | I | A | -0.8619 | |
| 28 | P | A | -0.8752 | |
| 29 | R | A | -1.5231 | |
| 30 | T | A | -1.2838 | |
| 31 | V | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | P | A | -1.1546 | |
| 34 | D | A | -2.3231 | |
| 35 | V | A | 0.0000 | |
| 36 | I | A | -0.9829 | |
| 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 | -1.4011 | |
| 43 | S | A | -1.5340 | |
| 44 | G | A | -1.9610 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -1.6846 | |
| 47 | E | A | -1.7992 | |
| 48 | I | A | 0.0000 | |
| 49 | S | A | -1.5348 | |
| 50 | E | A | -2.1373 | |
| 51 | G | A | -0.5533 | |
| 52 | S | A | -0.5846 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | 0.8500 | |
| 55 | F | A | 0.4840 | |
| 56 | T | A | 0.0000 | |
| 57 | P | A | -0.1780 | |
| 58 | S | A | -0.8606 | |
| 59 | L | A | 0.0000 | |
| 60 | Q | A | -0.8319 | |
| 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 | -0.6481 | |
| 67 | N | A | 0.0000 | |
| 68 | S | A | -1.5227 | |
| 69 | F | A | 0.0000 | |
| 70 | D | A | -1.9799 | |
| 71 | V | A | -1.1211 | |
| 72 | I | A | 0.0000 | |
| 73 | S | A | -1.5292 | |
| 74 | D | A | -2.0196 | |
| 75 | D | A | -1.8647 | |
| 76 | A | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | I | A | -0.2934 | |
| 79 | G | A | -0.1193 | |
| 80 | L | A | 0.0000 | |
| 81 | P | A | -1.1885 | |
| 82 | H | A | -1.6285 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -0.9995 | |
| 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 | -0.8195 | |
| 91 | N | A | 0.0000 | |
| 92 | N | A | -2.3181 | |
| 93 | I | A | 0.0000 | |
| 94 | K | A | -2.6863 | |
| 95 | S | A | -1.6185 | |
| 96 | I | A | 0.0000 | |
| 97 | S | A | -1.0068 | |
| 98 | R | A | -2.2148 | |
| 99 | H | A | -2.2346 | |
| 100 | T | A | 0.0000 | |
| 101 | F | A | 0.0000 | |
| 102 | R | A | -2.6783 | |
| 103 | G | A | -1.6361 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -2.8270 | |
| 106 | S | A | -1.6907 | |
| 107 | L | A | 0.0000 | |
| 108 | I | A | -0.5090 | |
| 109 | H | A | -0.2809 | |
| 110 | L | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | A | A | 0.0000 | |
| 114 | N | A | 0.0000 | |
| 115 | N | A | 0.0000 | |
| 116 | N | A | -2.3846 | |
| 117 | L | A | 0.0000 | |
| 118 | Q | A | -2.2905 | |
| 119 | T | A | -1.5971 | |
| 120 | L | A | 0.0000 | |
| 121 | P | A | -1.1922 | |
| 122 | K | A | -1.6476 | |
| 123 | D | A | -1.6343 | |
| 124 | I | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | K | A | -2.9140 | |
| 127 | G | A | -2.7174 | |
| 128 | L | A | 0.0000 | |
| 129 | D | A | -2.8457 | |
| 130 | S | A | -1.6454 | |
| 131 | L | A | 0.0000 | |
| 132 | T | A | -0.6501 | |
| 133 | N | A | -0.6640 | |
| 134 | V | A | 0.0000 | |
| 135 | D | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | R | A | -1.1622 | |
| 138 | G | A | -1.2810 | |
| 139 | N | A | -1.6268 | |
| 140 | S | A | -1.8817 | |
| 141 | F | A | 0.0000 | |
| 142 | N | A | -1.9805 | |
| 143 | C | A | 0.0000 | |
| 144 | D | A | -1.6729 | |
| 145 | C | A | -1.3050 | |
| 146 | K | A | -1.9930 | |
| 147 | L | A | 0.0000 | |
| 148 | K | A | -1.6313 | |
| 149 | W | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | V | A | 0.0000 | |
| 152 | E | A | -1.6918 | |
| 153 | W | A | -1.3105 | |
| 154 | L | A | -0.9169 | |
| 155 | G | A | -1.4880 | |
| 156 | H | A | -1.6678 | |
| 157 | T | A | -1.4902 | |
| 158 | N | A | -1.7752 | |
| 159 | A | A | 0.0000 | |
| 160 | T | A | -0.9278 | |
| 161 | V | A | -0.9385 | |
| 162 | E | A | -1.6979 | |
| 163 | D | A | -1.9495 | |
| 164 | I | A | 0.0000 | |
| 165 | Y | A | -2.0179 | |
| 166 | C | A | 0.0000 | |
| 167 | E | A | -3.5393 | |
| 168 | G | A | -2.7384 | |
| 169 | P | A | -2.0189 | |
| 170 | P | A | -2.3033 | |
| 171 | E | A | -2.9101 | |
| 172 | Y | A | -2.8586 | |
| 173 | K | A | -4.0971 | |
| 174 | K | A | -3.7215 | |
| 175 | R | A | -2.9929 | |
| 176 | K | A | -2.3513 | |
| 177 | I | A | 0.0000 | |
| 178 | N | A | -1.4853 | |
| 179 | S | A | -0.9802 | |
| 180 | L | A | -1.1377 | |
| 181 | S | A | -1.3717 | |
| 182 | S | A | -1.8268 | |
| 183 | K | A | -2.6960 | |
| 184 | D | A | -2.2570 | |
| 185 | F | A | 0.0000 | |
| 186 | D | A | -1.9547 | |
| 187 | C | A | 0.0000 | |
| 188 | I | A | 1.6059 | |
| 189 | I | A | 1.5039 | |
| 190 | T | A | 0.9510 | |
| 191 | E | A | -0.6093 | |
| 192 | F | A | 0.0000 | |
| 193 | A | A | -1.3039 | |
| 194 | K | A | -2.4098 | |
| 195 | S | A | -1.5098 | |
| 196 | Q | A | -1.4898 | |
| 197 | D | A | -1.7620 | |
| 198 | L | A | 0.0000 | |
| 199 | P | A | -0.8032 | |
| 200 | Y | A | -0.4889 | |
| 201 | Q | A | -0.6806 | |
| 202 | S | A | 0.0000 | |
| 203 | L | A | 0.2293 | |
| 204 | S | A | -0.0992 | |
| 205 | I | A | 0.0000 | |
| 206 | D | A | -0.4300 | |
| 207 | T | A | -0.4032 | |
| 208 | F | A | 0.0000 | |
| 209 | S | A | -0.6813 | |
| 210 | Y | A | 0.0000 | |
| 211 | L | A | 0.3546 | |
| 212 | N | A | -1.2720 | |
| 213 | D | A | -1.8770 | |
| 214 | E | A | -1.5642 | |
| 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 | 0.8760 | |
| 222 | F | A | 1.8202 | |
| 223 | T | A | 0.6174 | |
| 224 | G | A | 0.0000 | |
| 225 | K | A | -0.3481 | |
| 226 | C | A | 0.0000 | |
| 227 | I | A | -0.4404 | |
| 228 | F | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | E | A | -2.0640 | |
| 231 | W | A | 0.0000 | |
| 232 | D | A | -2.0366 | |
| 233 | H | A | -1.6091 | |
| 234 | V | A | -0.2012 | |
| 235 | E | A | -2.3491 | |
| 236 | K | A | -2.6558 | |
| 237 | T | A | -2.0302 | |
| 238 | F | A | 0.0000 | |
| 239 | R | A | -3.1342 | |
| 240 | N | A | -2.3830 | |
| 241 | Y | A | -1.2895 | |
| 242 | D | A | -1.4624 | |
| 243 | N | A | -0.9856 | |
| 244 | I | A | 0.0000 | |
| 245 | T | A | -0.4521 | |
| 246 | G | A | -0.0422 | |
| 247 | T | A | 0.5228 | |
| 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 | -0.3654 | |
| 254 | P | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | V | A | -0.1454 | |
| 257 | I | A | 0.0000 | |
| 258 | E | A | -2.0443 | |
| 259 | T | A | -1.0280 | |
| 260 | Q | A | -1.2297 | |
| 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 | 0.9830 | |
| 269 | F | A | 1.8435 | |
| 270 | G | A | 0.4709 | |
| 271 | G | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | H | A | -1.2395 | |
| 274 | I | A | 0.0000 | |
| 275 | Y | A | -0.6803 | |
| 276 | K | A | -0.7336 | |
| 277 | R | A | 0.0000 | |
| 278 | D | A | -0.6612 | |
| 279 | S | A | -0.1612 | |
| 280 | F | A | 1.1284 | |
| 281 | A | A | -0.1034 | |
| 282 | N | A | -1.3926 | |
| 283 | K | A | -1.8529 | |
| 284 | F | A | -0.9772 | |
| 285 | I | A | -0.3910 | |
| 286 | K | A | -1.2602 | |
| 287 | I | A | -0.4521 | |
| 288 | Q | A | -1.3047 | |
| 289 | D | A | -2.3063 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -1.3880 | |
| 292 | I | A | 0.6370 | |
| 293 | L | A | 1.1819 | |
| 294 | K | A | -0.0136 | |
| 295 | I | A | 0.0000 | |
| 296 | R | A | -0.4358 | |
| 297 | K | A | -0.7691 | |
| 298 | P | A | 0.0000 | |
| 299 | N | A | -0.8128 | |
| 300 | D | A | -0.5993 | |
| 301 | I | A | 0.0000 | |
| 302 | E | A | -0.3422 | |
| 303 | T | A | -0.3084 | |
| 304 | F | A | 0.0000 | |
| 305 | K | A | -1.8972 | |
| 306 | I | A | 0.0000 | |
| 307 | E | A | -3.0192 | |
| 308 | N | A | -2.6421 | |
| 309 | N | A | -2.2962 | |
| 310 | W | A | -1.3255 | |
| 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 | -1.2294 | |
| 318 | S | A | -1.3985 | |
| 319 | K | A | -1.5394 | |
| 320 | A | A | -0.5179 | |
| 321 | G | A | 0.0000 | |
| 322 | F | A | 0.1976 | |
| 323 | T | A | 0.0000 | |
| 324 | T | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | Y | A | 0.0000 | |
| 327 | K | A | -0.7831 | |
| 328 | W | A | -1.0842 | |
| 329 | N | A | -1.7965 | |
| 330 | G | A | -1.9442 | |
| 331 | N | A | -1.6633 | |
| 332 | G | A | 0.0000 | |
| 333 | F | A | 0.0000 | |
| 334 | Y | A | 0.3760 | |
| 335 | S | A | -0.1854 | |
| 336 | H | A | -0.1973 | |
| 337 | Q | A | -0.1602 | |
| 338 | S | A | -0.0946 | |
| 339 | L | A | 0.0000 | |
| 340 | H | A | 0.0000 | |
| 341 | A | A | 0.4303 | |
| 342 | W | A | 0.5927 | |
| 343 | Y | A | -0.1043 | |
| 344 | R | A | -1.6011 | |
| 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 | -0.3159 | |
| 351 | L | A | 0.0000 | |
| 352 | E | A | -1.1513 | |
| 353 | I | A | 0.0000 | |
| 354 | V | A | -0.5342 | |
| 355 | R | A | -0.8560 | |
| 356 | T | A | -0.6490 | |
| 357 | P | A | -0.6635 | |
| 358 | Q | A | -0.9102 | |
| 359 | T | A | -0.1422 | |
| 360 | L | A | 0.4079 | |
| 361 | R | A | -0.8885 | |
| 362 | T | A | -0.9356 | |
| 363 | P | A | -0.8706 | |
| 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 | -1.6009 | |
| 371 | S | A | -2.0176 | |
| 372 | Q | A | -2.5816 | |
| 373 | R | A | -3.1366 | |
| 374 | P | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | I | A | 0.0000 | |
| 377 | Y | A | 0.0000 | |
| 378 | Q | A | -1.2424 | |
| 379 | W | A | 0.0000 | |
| 380 | N | A | -1.4028 | |
| 381 | K | A | -2.1580 | |
| 382 | A | A | -0.9530 | |
| 383 | T | A | -0.6962 | |
| 384 | Q | A | -0.9684 | |
| 385 | L | A | -0.3778 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | -1.0666 | |
| 388 | N | A | -1.9245 | |
| 389 | Q | A | -2.2527 | |
| 390 | T | A | -1.9766 | |
| 391 | D | A | -2.6370 | |
| 392 | I | A | 0.0000 | |
| 393 | P | A | -2.0109 | |
| 394 | N | A | -2.4458 | |
| 395 | M | A | 0.0000 | |
| 396 | E | A | -3.5917 | |
| 397 | D | A | -2.8870 | |
| 398 | V | A | 0.0000 | |
| 399 | Y | A | -0.4653 | |
| 400 | A | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -0.4460 | |
| 403 | H | A | -0.6676 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -1.1524 | |
| 406 | V | A | -1.4036 | |
| 407 | K | A | -2.2074 | |
| 408 | G | A | -1.8112 | |
| 409 | D | A | -1.9844 | |
| 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 | -0.4673 | |
| 417 | F | A | 0.7433 | |
| 418 | I | A | 1.0826 | |
| 419 | G | A | -0.6083 | |
| 420 | D | A | -1.7107 | |
| 421 | S | A | 0.0000 | |
| 422 | K | A | -1.4812 | |
| 423 | V | A | 0.0000 | |
| 424 | M | A | 0.0000 | |
| 425 | K | A | -1.3907 | |
| 426 | W | A | 0.0000 | |
| 427 | G | A | -1.1738 | |
| 428 | G | A | -0.9379 | |
| 429 | S | A | -0.6965 | |
| 430 | S | A | -1.1217 | |
| 431 | F | A | 0.0000 | |
| 432 | Q | A | -1.8445 | |
| 433 | D | A | -1.7361 | |
| 434 | I | A | -1.0243 | |
| 435 | Q | A | -1.5910 | |
| 436 | R | A | -2.5476 | |
| 437 | M | A | 0.0000 | |
| 438 | P | A | -1.2663 | |
| 439 | S | A | 0.0000 | |
| 440 | R | A | -0.8635 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | 0.0000 | |
| 443 | M | A | 0.2748 | |
| 444 | V | A | 0.0000 | |
| 445 | F | A | 0.0000 | |
| 446 | Q | A | -0.3657 | |
| 447 | P | A | 0.0000 | |
| 448 | L | A | 0.0000 | |
| 449 | Q | A | -1.5943 | |
| 450 | I | A | 0.0000 | |
| 451 | N | A | -2.0844 | |
| 452 | N | A | -1.8607 | |
| 453 | Y | A | -0.9919 | |
| 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 | -0.1734 | |
| 462 | Y | A | 0.6765 | |
| 463 | S | A | 0.0890 | |
| 464 | F | A | 0.2135 | |
| 465 | T | A | 0.0000 | |
| 466 | Q | A | -0.8767 | |
| 467 | V | A | 0.0000 | |
| 468 | Y | A | 0.0000 | |
| 469 | N | A | -0.5530 | |
| 470 | W | A | 0.0000 | |
| 471 | D | A | -1.6006 | |
| 472 | A | A | -1.7754 | |
| 473 | E | A | -2.7958 | |
| 474 | K | A | -2.7759 | |
| 475 | A | A | -1.6048 | |
| 476 | K | A | -1.6017 | |
| 477 | F | A | 0.0000 | |
| 478 | V | A | -0.6269 | |
| 479 | K | A | -1.5291 | |
| 480 | F | A | -0.7587 | |
| 481 | Q | A | -1.1658 | |
| 482 | E | A | -1.7545 | |
| 483 | L | A | 0.0000 | |
| 484 | N | A | -1.6604 | |
| 485 | V | A | 0.0000 | |
| 486 | Q | A | -1.7655 | |
| 487 | A | A | 0.0000 | |
| 488 | P | A | 0.0000 | |
| 489 | R | A | -0.3931 | |
| 490 | S | A | -0.1145 | |
| 491 | F | A | 0.0000 | |
| 492 | T | A | -0.2481 | |
| 493 | H | A | -0.5467 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -1.3391 | |
| 496 | I | A | 0.0000 | |
| 497 | N | A | -2.6902 | |
| 498 | K | A | -2.8199 | |
| 499 | R | A | -2.0428 | |
| 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 | -0.6005 | |
| 508 | K | A | -2.0886 | |
| 509 | G | A | -1.7398 | |
| 510 | N | A | -1.6454 | |
| 511 | T | A | 0.0000 | |
| 512 | Q | A | 0.0000 | |
| 513 | I | A | 0.0000 | |
| 514 | Y | A | 0.0000 | |
| 515 | K | A | -1.1137 | |
| 516 | H | A | 0.0000 | |
| 517 | V | A | 0.6318 | |
| 518 | I | A | 2.0879 | |
| 519 | V | A | 1.7865 | |
| 520 | D | A | 0.5945 | |
| 521 | L | A | 0.7026 | |
| 522 | S | A | -0.5418 | |
| 523 | A | A | -0.1312 | |
| 1 | Q | B | -1.5912 | |
| 2 | V | B | -0.9480 | |
| 3 | Q | B | -1.3173 | |
| 4 | L | B | 0.0000 | |
| 5 | V | B | 0.3928 | |
| 6 | E | B | 0.0000 | |
| 7 | S | B | -0.3939 | |
| 8 | G | B | -0.8087 | |
| 9 | G | B | 0.1191 | |
| 10 | G | B | 0.8328 | |
| 11 | V | B | 1.8192 | |
| 12 | V | B | 0.1804 | |
| 13 | Q | B | -1.2403 | |
| 14 | P | B | -1.6148 | |
| 15 | G | B | -1.4996 | |
| 16 | G | B | -0.9753 | |
| 17 | S | B | -1.1260 | |
| 18 | L | B | -0.9524 | |
| 19 | R | B | -2.0420 | |
| 20 | L | B | 0.0000 | |
| 21 | S | B | -0.5072 | |
| 22 | C | B | 0.0000 | |
| 23 | A | B | -0.3556 | |
| 24 | A | B | 0.0000 | |
| 25 | S | B | -0.8505 | |
| 26 | G | B | -0.8673 | |
| 27 | F | B | -0.0794 | |
| 28 | I | B | 0.6022 | |
| 29 | F | B | 0.0000 | |
| 30 | S | B | -0.5692 | |
| 31 | H | B | -0.1993 | |
| 32 | Y | B | 0.0000 | |
| 33 | A | B | -0.4663 | |
| 34 | M | B | 0.0000 | |
| 35 | H | B | 0.0000 | |
| 36 | W | B | 0.0000 | |
| 37 | V | B | 0.0000 | |
| 38 | R | B | 0.0000 | |
| 39 | Q | B | -0.7026 | |
| 40 | A | B | -1.0456 | |
| 41 | P | B | -0.9000 | |
| 42 | G | B | -1.4809 | |
| 43 | K | B | -2.2324 | |
| 44 | G | B | -1.2888 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -0.8897 | |
| 47 | W | B | 0.0000 | |
| 48 | M | B | 0.0000 | |
| 49 | A | B | 0.0000 | |
| 50 | V | B | 0.0000 | |
| 51 | I | B | 0.0000 | |
| 52 | S | B | 0.0000 | |
| 53 | Y | B | -1.0818 | |
| 54 | D | B | -1.8459 | |
| 55 | D | B | -2.1927 | |
| 56 | S | B | -1.6377 | |
| 57 | D | B | -1.8317 | |
| 58 | E | B | -2.0156 | |
| 59 | Y | B | -0.8397 | |
| 60 | Y | B | -1.0594 | |
| 61 | A | B | -1.4484 | |
| 62 | D | B | -2.6050 | |
| 63 | S | B | -1.7570 | |
| 64 | V | B | 0.0000 | |
| 65 | K | B | -2.5362 | |
| 66 | G | B | -1.7119 | |
| 67 | R | B | -1.4470 | |
| 68 | F | B | 0.0000 | |
| 69 | T | B | -1.0737 | |
| 70 | I | B | 0.0000 | |
| 71 | S | B | -0.8417 | |
| 72 | R | B | -1.0987 | |
| 73 | D | B | -1.7157 | |
| 74 | K | B | -1.8743 | |
| 75 | S | B | -1.6463 | |
| 76 | K | B | -2.4247 | |
| 77 | N | B | -1.6694 | |
| 78 | T | B | -1.0982 | |
| 79 | L | B | 0.0000 | |
| 80 | Y | B | -0.6271 | |
| 81 | L | B | 0.0000 | |
| 82 | Q | B | -1.3248 | |
| 83 | M | B | 0.0000 | |
| 84 | H | B | -1.3969 | |
| 85 | S | B | -1.2881 | |
| 86 | L | B | 0.0000 | |
| 87 | R | B | -2.5932 | |
| 88 | P | B | -2.0224 | |
| 89 | D | B | -2.3701 | |
| 90 | D | B | 0.0000 | |
| 91 | T | B | -0.3367 | |
| 92 | A | B | 0.0000 | |
| 93 | V | B | 0.5666 | |
| 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 | A | B | 0.0000 | |
| 100 | S | B | 0.0000 | |
| 101 | H | B | 0.0000 | |
| 102 | P | B | 0.0000 | |
| 103 | L | B | 0.0000 | |
| 104 | N | B | -0.4282 | |
| 105 | V | B | 0.2843 | |
| 106 | I | B | 0.4911 | |
| 107 | S | B | 0.0000 | |
| 108 | P | B | 0.0000 | |
| 109 | S | B | 0.0000 | |
| 110 | G | B | 0.0000 | |
| 111 | P | B | -0.3586 | |
| 112 | H | B | -0.6644 | |
| 113 | W | B | 0.0000 | |
| 114 | G | B | 0.0000 | |
| 115 | Q | B | -1.3128 | |
| 116 | G | B | 0.0000 | |
| 117 | T | B | 0.2947 | |
| 118 | L | B | 1.1370 | |
| 119 | V | B | 0.0000 | |
| 120 | I | B | 0.8288 | |
| 121 | V | B | 0.0000 | |
| 122 | S | B | -0.5679 | |
| 123 | S | B | -0.6318 | |
| 1 | E | C | -1.5127 | |
| 2 | I | C | -0.1267 | |
| 3 | V | C | 1.0168 | |
| 4 | L | C | 0.0000 | |
| 5 | T | C | -0.3808 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.5438 | |
| 8 | P | C | -0.3908 | |
| 9 | G | C | -0.5421 | |
| 10 | T | C | -0.5715 | |
| 11 | L | C | -0.3524 | |
| 12 | S | C | -0.7093 | |
| 13 | L | C | -0.8666 | |
| 14 | S | C | -1.2647 | |
| 15 | P | C | -1.8461 | |
| 16 | G | C | -2.4825 | |
| 17 | E | C | -2.8875 | |
| 18 | R | C | -3.3767 | |
| 19 | A | C | 0.0000 | |
| 20 | T | C | -0.7224 | |
| 21 | L | C | 0.0000 | |
| 22 | S | C | -0.9010 | |
| 23 | C | C | 0.0000 | |
| 24 | R | C | -1.8814 | |
| 25 | A | C | 0.0000 | |
| 26 | S | C | -0.7535 | |
| 27 | Q | C | -1.3274 | |
| 28 | S | C | -1.1903 | |
| 29 | V | C | 0.0000 | |
| 30 | S | C | -0.4780 | |
| 31 | S | C | -0.2948 | |
| 32 | S | C | 0.0000 | |
| 33 | H | C | 0.0000 | |
| 34 | L | C | 0.0000 | |
| 35 | A | C | 0.0000 | |
| 36 | W | C | 0.0000 | |
| 37 | Y | C | 0.0000 | |
| 38 | Q | C | 0.0000 | |
| 39 | Q | C | 0.0000 | |
| 40 | K | C | -1.4127 | |
| 41 | P | C | -1.0858 | |
| 42 | G | C | -1.4658 | |
| 43 | Q | C | -2.0232 | |
| 44 | A | C | -1.3471 | |
| 45 | P | C | 0.0000 | |
| 46 | R | C | -0.9349 | |
| 47 | L | C | 0.0000 | |
| 48 | L | C | 0.0000 | |
| 49 | I | C | 0.0000 | |
| 50 | Y | C | 0.0000 | |
| 51 | G | C | -0.1880 | |
| 52 | A | C | 0.0000 | |
| 53 | S | C | -0.4321 | |
| 54 | S | C | 0.0000 | |
| 55 | R | C | -0.7714 | |
| 56 | A | C | 0.0000 | |
| 57 | P | C | -0.5674 | |
| 58 | G | C | -1.1004 | |
| 59 | I | C | -0.7947 | |
| 60 | P | C | -1.2437 | |
| 61 | D | C | -2.2234 | |
| 62 | R | C | -2.2111 | |
| 63 | F | C | 0.0000 | |
| 64 | S | C | -0.8904 | |
| 65 | G | C | -0.3878 | |
| 66 | S | C | -0.7246 | |
| 67 | G | C | -1.1891 | |
| 68 | S | C | -1.1692 | |
| 69 | G | C | -1.2646 | |
| 70 | T | C | -1.8183 | |
| 71 | D | C | -2.6191 | |
| 72 | F | C | 0.0000 | |
| 73 | T | C | -0.8420 | |
| 74 | L | C | 0.0000 | |
| 75 | T | C | -0.9718 | |
| 76 | I | C | 0.0000 | |
| 77 | N | C | -3.0887 | |
| 78 | R | C | -3.6791 | |
| 79 | L | C | 0.0000 | |
| 80 | E | C | -2.8596 | |
| 81 | P | C | -1.7958 | |
| 82 | E | C | -2.3488 | |
| 83 | D | C | 0.0000 | |
| 84 | F | C | -0.7659 | |
| 85 | A | C | 0.0000 | |
| 86 | V | C | -0.0644 | |
| 87 | Y | C | 0.0000 | |
| 88 | Y | C | 0.0000 | |
| 89 | C | C | 0.0000 | |
| 90 | Q | C | 0.0000 | |
| 91 | Q | C | 0.0000 | |
| 92 | Y | C | 0.0000 | |
| 93 | S | C | 0.3836 | |
| 94 | Y | C | 0.4889 | |
| 95 | S | C | 0.1699 | |
| 96 | L | C | 0.1485 | |
| 97 | F | C | 0.0000 | |
| 98 | T | C | 0.1731 | |
| 99 | F | C | 0.2604 | |
| 100 | G | C | 0.0000 | |
| 101 | P | C | -0.4722 | |
| 102 | G | C | -0.4221 | |
| 103 | T | C | 0.0000 | |
| 104 | T | C | -0.3131 | |
| 105 | V | C | 0.0000 | |
| 106 | D | C | -1.1751 | |
| 107 | I | C | 0.2490 | |
| 108 | K | C | -1.2202 |
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 | -0.6367 | 4.342 | View | CSV | PDB |
| 4.5 | -0.6845 | 4.3423 | View | CSV | PDB |
| 5.0 | -0.7401 | 4.3433 | View | CSV | PDB |
| 5.5 | -0.7923 | 4.3461 | View | CSV | PDB |
| 6.0 | -0.8292 | 4.3533 | View | CSV | PDB |
| 6.5 | -0.8439 | 4.3671 | View | CSV | PDB |
| 7.0 | -0.8378 | 4.3869 | View | CSV | PDB |
| 7.5 | -0.8178 | 4.41 | View | CSV | PDB |
| 8.0 | -0.7896 | 4.4343 | View | CSV | PDB |
| 8.5 | -0.7539 | 4.4591 | View | CSV | PDB |
| 9.0 | -0.7102 | 4.4838 | 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