| Chain sequence(s) |
A: MLSHMVLTRQDIGRAASYYEDGADEYYAKDGKASEWQGKGAEELGLSGPVDSKRFRELLAGNIGGGHRIMRSATRQDSKERIGLDLTFSAPKSVSLQALVAGDAEIIKAHDRAVARTLEQAEARAQARQKIQGKTRIETTKNLVIGKFRHEWSATREPELHTHAVILNMTKRSDGQWRALKNDEIVKATRYLGAVYNAELAHELQKLGYELRYGKDGNFDLAFISRQQIEGFDKRTEQIAEWYAARGLDPNSVSLEQKQAAKVLSAPEREPFDREALRAEWQATAKELGIDFSRKEDYRRPPGVPPEAPRAKVPSDEAAKRAVRYAINHLTERQEVVDERELVDTAMKHAVGEASLEDIQKELLRQTETGELIREAPRYRPGGQTGPTDEPGKTRAEWVAELAAKGMKQGAARERVDNAIKTGGLVPIEPRYTTQTALEREKRILQIERDGRGSVAPIIPAEAARERLASTDLNQGQREAAELIVSSDDRVVGVQGVTGSGKSHMLDTAKQMIEGEGYHVRALAPYGSQVKALRELGIEANTLASFLRAKEKNIDEKTVLVIDEAGVVPTRLMEQTLKLAEKAGARVVLMGDSTQTKAIEAGNPFDQLQAAGLRTAHMTEILRQKDPELKIAVELAAAGDASSSLERIKDVTEIPDHHERRAAVAEAYIALSPDERDRTLIVSGTNEARREINQIVREGLGLAGKGIEFDTLVRVDTTQAERRYSKNFQVGHVIQPLKDYPEYGLKKGELYRVVETGPGNRLTVIGLETGQRIQFNPMTVPDISVYQPERAELAVGDTIRITRNDPELDLANGDRMKVVAVEPDKVTVTDGKRNVELPTDRPLFVDHAYATTVHSSQGLVADRVLIDAHAESRTTAKDVYYVAISRARYEARVFTNDKAKLPAAIARENIKEMAHDLPLDPDAASAAAERQREQQREAERNRQTQVPAHDRQKAAREAERGMEALR
input PDB |
| Selected Chain(s) | A |
| 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 A 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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:21:34)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/62d0ffe694782cb/tmp/folded.pdb (00:21:34)
[INFO] Main: Simulation completed successfully. (00:28:38)
|
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 | M | A | 0.1320 | |
| 2 | L | A | -0.2058 | |
| 3 | S | A | -0.4620 | |
| 4 | H | A | -0.3637 | |
| 5 | M | A | 0.5075 | |
| 6 | V | A | 0.7970 | |
| 7 | L | A | 0.0000 | |
| 8 | T | A | 0.0000 | |
| 9 | R | A | -3.1503 | |
| 10 | Q | A | -2.7527 | |
| 11 | D | A | -1.8422 | |
| 12 | I | A | -1.4531 | |
| 13 | G | A | -1.6458 | |
| 14 | R | A | -2.3145 | |
| 15 | A | A | 0.0000 | |
| 16 | A | A | 0.0000 | |
| 17 | S | A | -1.3427 | |
| 18 | Y | A | 0.0000 | |
| 19 | Y | A | -1.3331 | |
| 20 | E | A | -2.3917 | |
| 21 | D | A | -1.6155 | |
| 22 | G | A | 0.0000 | |
| 23 | A | A | -1.7951 | |
| 24 | D | A | -2.3373 | |
| 25 | E | A | 0.0000 | |
| 26 | Y | A | -0.8127 | |
| 27 | Y | A | -1.0969 | |
| 28 | A | A | -2.0684 | |
| 29 | K | A | -2.9714 | |
| 30 | D | A | -3.1248 | |
| 31 | G | A | -2.5969 | |
| 32 | K | A | -2.8592 | |
| 33 | A | A | 0.0000 | |
| 34 | S | A | -1.1784 | |
| 35 | E | A | -1.4981 | |
| 36 | W | A | 0.0000 | |
| 37 | Q | A | -1.3475 | |
| 38 | G | A | -2.2325 | |
| 39 | K | A | -3.4654 | |
| 40 | G | A | 0.0000 | |
| 41 | A | A | 0.0000 | |
| 42 | E | A | -3.4573 | |
| 43 | E | A | -3.2348 | |
| 44 | L | A | -1.7113 | |
| 45 | G | A | -1.7289 | |
| 46 | L | A | -1.6572 | |
| 47 | S | A | -1.3205 | |
| 48 | G | A | -1.0910 | |
| 49 | P | A | -1.5308 | |
| 50 | V | A | 0.0000 | |
| 51 | D | A | -2.6240 | |
| 52 | S | A | -2.2432 | |
| 53 | K | A | -2.7016 | |
| 54 | R | A | -2.1207 | |
| 55 | F | A | 0.0000 | |
| 56 | R | A | -1.6266 | |
| 57 | E | A | -1.3575 | |
| 58 | L | A | 0.0000 | |
| 59 | L | A | 0.0000 | |
| 60 | A | A | -1.0027 | |
| 61 | G | A | 0.0000 | |
| 62 | N | A | -1.5801 | |
| 63 | I | A | 0.0000 | |
| 64 | G | A | -1.4332 | |
| 65 | G | A | -1.3623 | |
| 66 | G | A | -1.7113 | |
| 67 | H | A | -2.4507 | |
| 68 | R | A | -2.6092 | |
| 69 | I | A | 0.0000 | |
| 70 | M | A | 0.0854 | |
| 71 | R | A | -0.5080 | |
| 72 | S | A | -0.4451 | |
| 73 | A | A | -0.4777 | |
| 74 | T | A | -1.8560 | |
| 75 | R | A | -3.4366 | |
| 76 | Q | A | -3.3350 | |
| 77 | D | A | -3.4019 | |
| 78 | S | A | -2.9557 | |
| 79 | K | A | -3.5311 | |
| 80 | E | A | -2.8712 | |
| 81 | R | A | -1.7604 | |
| 82 | I | A | 0.0000 | |
| 83 | G | A | 0.0000 | |
| 84 | L | A | 0.0000 | |
| 85 | D | A | 0.0000 | |
| 86 | L | A | 0.0000 | |
| 87 | T | A | -0.1104 | |
| 88 | F | A | 0.0000 | |
| 89 | S | A | -0.0565 | |
| 90 | A | A | 0.0000 | |
| 91 | P | A | 0.0000 | |
| 92 | K | A | -0.7866 | |
| 93 | S | A | 0.0000 | |
| 94 | V | A | 0.0000 | |
| 95 | S | A | 0.0000 | |
| 96 | L | A | 0.0000 | |
| 97 | Q | A | 0.0000 | |
| 98 | A | A | 0.0000 | |
| 99 | L | A | 0.0000 | |
| 100 | V | A | 0.0000 | |
| 101 | A | A | -0.4238 | |
| 102 | G | A | -0.4450 | |
| 103 | D | A | -0.9734 | |
| 104 | A | A | -1.1649 | |
| 105 | E | A | -2.0836 | |
| 106 | I | A | 0.0000 | |
| 107 | I | A | 0.0000 | |
| 108 | K | A | -2.5397 | |
| 109 | A | A | 0.0000 | |
| 110 | H | A | 0.0000 | |
| 111 | D | A | -2.1475 | |
| 112 | R | A | -2.5815 | |
| 113 | A | A | 0.0000 | |
| 114 | V | A | 0.0000 | |
| 115 | A | A | -1.9207 | |
| 116 | R | A | -2.6945 | |
| 117 | T | A | 0.0000 | |
| 118 | L | A | 0.0000 | |
| 119 | E | A | -2.9460 | |
| 120 | Q | A | -1.7376 | |
| 121 | A | A | 0.0000 | |
| 122 | E | A | 0.0000 | |
| 123 | A | A | -1.4785 | |
| 124 | R | A | -1.5155 | |
| 125 | A | A | 0.0000 | |
| 126 | Q | A | 0.0000 | |
| 127 | A | A | 0.0000 | |
| 128 | R | A | -2.7487 | |
| 129 | Q | A | -2.7090 | |
| 130 | K | A | -2.9140 | |
| 131 | I | A | -1.6755 | |
| 132 | Q | A | -1.8889 | |
| 133 | G | A | -1.8864 | |
| 134 | K | A | -2.1465 | |
| 135 | T | A | -2.3035 | |
| 136 | R | A | -1.8591 | |
| 137 | I | A | 0.0000 | |
| 138 | E | A | -1.2547 | |
| 139 | T | A | -1.1691 | |
| 140 | T | A | -1.2855 | |
| 141 | K | A | -2.2876 | |
| 142 | N | A | -2.3034 | |
| 143 | L | A | 0.0000 | |
| 144 | V | A | 0.0000 | |
| 145 | I | A | 0.0000 | |
| 146 | G | A | 0.0000 | |
| 147 | K | A | 0.0000 | |
| 148 | F | A | 0.0000 | |
| 149 | R | A | 0.0000 | |
| 150 | H | A | 0.0000 | |
| 151 | E | A | 0.0000 | |
| 152 | W | A | -0.3372 | |
| 153 | S | A | -0.3598 | |
| 154 | A | A | -0.7344 | |
| 155 | T | A | -1.4244 | |
| 156 | R | A | -1.0226 | |
| 157 | E | A | 0.0000 | |
| 158 | P | A | 0.0000 | |
| 159 | E | A | -0.7359 | |
| 160 | L | A | 0.0000 | |
| 161 | H | A | -0.2476 | |
| 162 | T | A | 0.0000 | |
| 163 | H | A | -0.1774 | |
| 164 | A | A | 0.0000 | |
| 165 | V | A | 0.0000 | |
| 166 | I | A | 0.0000 | |
| 167 | L | A | 0.0000 | |
| 168 | N | A | 0.0000 | |
| 169 | M | A | 0.0000 | |
| 170 | T | A | 0.0000 | |
| 171 | K | A | -1.7677 | |
| 172 | R | A | 0.0000 | |
| 173 | S | A | -1.2305 | |
| 174 | D | A | -1.8863 | |
| 175 | G | A | -1.4861 | |
| 176 | Q | A | -1.9654 | |
| 177 | W | A | 0.0000 | |
| 178 | R | A | -1.5333 | |
| 179 | A | A | -0.8422 | |
| 180 | L | A | 0.0000 | |
| 181 | K | A | -1.0675 | |
| 182 | N | A | 0.0000 | |
| 183 | D | A | -1.5922 | |
| 184 | E | A | -2.0219 | |
| 185 | I | A | 0.0000 | |
| 186 | V | A | -1.3384 | |
| 187 | K | A | -2.4891 | |
| 188 | A | A | 0.0000 | |
| 189 | T | A | -1.5862 | |
| 190 | R | A | -2.2887 | |
| 191 | Y | A | 0.0000 | |
| 192 | L | A | 0.0000 | |
| 193 | G | A | -0.6124 | |
| 194 | A | A | 0.0000 | |
| 195 | V | A | 0.0000 | |
| 196 | Y | A | 0.0000 | |
| 197 | N | A | 0.0000 | |
| 198 | A | A | 0.0000 | |
| 199 | E | A | -1.0369 | |
| 200 | L | A | 0.0000 | |
| 201 | A | A | 0.0000 | |
| 202 | H | A | -1.2641 | |
| 203 | E | A | -1.8272 | |
| 204 | L | A | 0.0000 | |
| 205 | Q | A | -2.0589 | |
| 206 | K | A | -2.2208 | |
| 207 | L | A | -1.4496 | |
| 208 | G | A | -1.5432 | |
| 209 | Y | A | 0.0000 | |
| 210 | E | A | -1.3887 | |
| 211 | L | A | 0.0000 | |
| 212 | R | A | -0.6504 | |
| 213 | Y | A | -0.7402 | |
| 214 | G | A | -1.3160 | |
| 215 | K | A | -1.8526 | |
| 216 | D | A | -2.4717 | |
| 217 | G | A | 0.0000 | |
| 218 | N | A | -1.7654 | |
| 219 | F | A | 0.0000 | |
| 220 | D | A | -0.8435 | |
| 221 | L | A | 0.0000 | |
| 222 | A | A | 0.0000 | |
| 223 | F | A | 0.0000 | |
| 224 | I | A | 0.0000 | |
| 225 | S | A | -1.5918 | |
| 226 | R | A | -3.0053 | |
| 227 | Q | A | -2.8354 | |
| 228 | Q | A | -2.1730 | |
| 229 | I | A | 0.0000 | |
| 230 | E | A | -3.5616 | |
| 231 | G | A | -2.2270 | |
| 232 | F | A | 0.0000 | |
| 233 | D | A | -2.8479 | |
| 234 | K | A | -3.2474 | |
| 235 | R | A | -2.4925 | |
| 236 | T | A | -2.5466 | |
| 237 | E | A | -3.5092 | |
| 238 | Q | A | -2.7242 | |
| 239 | I | A | -1.5770 | |
| 240 | A | A | -2.1461 | |
| 241 | E | A | -2.6753 | |
| 242 | W | A | -1.5254 | |
| 243 | Y | A | 0.0000 | |
| 244 | A | A | -1.3984 | |
| 245 | A | A | -1.3398 | |
| 246 | R | A | -2.2257 | |
| 247 | G | A | -1.5612 | |
| 248 | L | A | -1.3063 | |
| 249 | D | A | -1.1757 | |
| 250 | P | A | -1.2616 | |
| 251 | N | A | -1.7796 | |
| 252 | S | A | -1.2917 | |
| 253 | V | A | 0.0000 | |
| 254 | S | A | -0.6583 | |
| 255 | L | A | 0.0362 | |
| 256 | E | A | -1.9765 | |
| 257 | Q | A | -1.1641 | |
| 258 | K | A | -1.3540 | |
| 259 | Q | A | -1.6824 | |
| 260 | A | A | -0.5288 | |
| 261 | A | A | 0.0000 | |
| 262 | K | A | -1.2195 | |
| 263 | V | A | 1.3170 | |
| 264 | L | A | 1.4943 | |
| 265 | S | A | 0.1121 | |
| 266 | A | A | -0.2340 | |
| 267 | P | A | -1.3412 | |
| 268 | E | A | -3.1513 | |
| 269 | R | A | -3.7048 | |
| 270 | E | A | -3.2849 | |
| 271 | P | A | -2.0002 | |
| 272 | F | A | -1.6967 | |
| 273 | D | A | -2.3612 | |
| 274 | R | A | -2.4090 | |
| 275 | E | A | -2.7076 | |
| 276 | A | A | -2.0589 | |
| 277 | L | A | -1.9224 | |
| 278 | R | A | -2.0082 | |
| 279 | A | A | -1.9133 | |
| 280 | E | A | -2.5542 | |
| 281 | W | A | 0.0000 | |
| 282 | Q | A | -2.0753 | |
| 283 | A | A | -2.0803 | |
| 284 | T | A | -1.9424 | |
| 285 | A | A | 0.0000 | |
| 286 | K | A | -3.2035 | |
| 287 | E | A | -2.7289 | |
| 288 | L | A | -1.7491 | |
| 289 | G | A | -1.8291 | |
| 290 | I | A | 0.0000 | |
| 291 | D | A | -1.6905 | |
| 292 | F | A | -0.9646 | |
| 293 | S | A | -0.8664 | |
| 294 | R | A | -1.1847 | |
| 295 | K | A | -1.5742 | |
| 296 | E | A | -1.4015 | |
| 297 | D | A | 0.0000 | |
| 298 | Y | A | -0.2492 | |
| 299 | R | A | -0.5836 | |
| 300 | R | A | -0.4747 | |
| 301 | P | A | -0.3311 | |
| 302 | P | A | -0.3365 | |
| 303 | G | A | -0.0688 | |
| 304 | V | A | 0.6246 | |
| 305 | P | A | -0.3519 | |
| 306 | P | A | -1.3122 | |
| 307 | E | A | -2.1401 | |
| 308 | A | A | -1.5457 | |
| 309 | P | A | -2.0239 | |
| 310 | R | A | -2.7392 | |
| 311 | A | A | -1.6629 | |
| 312 | K | A | -2.2628 | |
| 313 | V | A | -1.6767 | |
| 314 | P | A | -1.6663 | |
| 315 | S | A | -2.3694 | |
| 316 | D | A | -3.4983 | |
| 317 | E | A | -2.9561 | |
| 318 | A | A | 0.0000 | |
| 319 | A | A | 0.0000 | |
| 320 | K | A | -2.8747 | |
| 321 | R | A | -2.4583 | |
| 322 | A | A | 0.0000 | |
| 323 | V | A | 0.0000 | |
| 324 | R | A | -1.7591 | |
| 325 | Y | A | 0.0000 | |
| 326 | A | A | 0.0000 | |
| 327 | I | A | -0.9485 | |
| 328 | N | A | -1.7389 | |
| 329 | H | A | -1.2883 | |
| 330 | L | A | -1.0087 | |
| 331 | T | A | -1.1028 | |
| 332 | E | A | -1.4066 | |
| 333 | R | A | -0.9332 | |
| 334 | Q | A | -1.1801 | |
| 335 | E | A | 0.0000 | |
| 336 | V | A | 0.0000 | |
| 337 | V | A | 0.0000 | |
| 338 | D | A | -1.7147 | |
| 339 | E | A | -1.6335 | |
| 340 | R | A | -1.9665 | |
| 341 | E | A | -1.6467 | |
| 342 | L | A | 0.0000 | |
| 343 | V | A | 0.0000 | |
| 344 | D | A | 0.0000 | |
| 345 | T | A | -0.7840 | |
| 346 | A | A | 0.0000 | |
| 347 | M | A | 0.0000 | |
| 348 | K | A | -1.1858 | |
| 349 | H | A | 0.0000 | |
| 350 | A | A | 0.0000 | |
| 351 | V | A | 0.0000 | |
| 352 | G | A | -1.0265 | |
| 353 | E | A | -1.7623 | |
| 354 | A | A | 0.0000 | |
| 355 | S | A | -1.5589 | |
| 356 | L | A | 0.0000 | |
| 357 | E | A | -2.9036 | |
| 358 | D | A | -2.7979 | |
| 359 | I | A | 0.0000 | |
| 360 | Q | A | -2.1703 | |
| 361 | K | A | -2.8759 | |
| 362 | E | A | 0.0000 | |
| 363 | L | A | 0.0000 | |
| 364 | L | A | -0.7528 | |
| 365 | R | A | -1.7495 | |
| 366 | Q | A | 0.0000 | |
| 367 | T | A | -1.2533 | |
| 368 | E | A | -2.2737 | |
| 369 | T | A | -1.9995 | |
| 370 | G | A | 0.0000 | |
| 371 | E | A | -1.3401 | |
| 372 | L | A | 0.0000 | |
| 373 | I | A | -0.6406 | |
| 374 | R | A | -0.9511 | |
| 375 | E | A | 0.0000 | |
| 376 | A | A | -0.6069 | |
| 377 | P | A | -0.7302 | |
| 378 | R | A | 0.0000 | |
| 379 | Y | A | -0.4038 | |
| 380 | R | A | -0.5967 | |
| 381 | P | A | -0.6521 | |
| 382 | G | A | 0.0000 | |
| 383 | G | A | -1.5937 | |
| 384 | Q | A | -1.1035 | |
| 385 | T | A | -0.9272 | |
| 386 | G | A | -1.0242 | |
| 387 | P | A | -1.1723 | |
| 388 | T | A | -1.7345 | |
| 389 | D | A | -2.8085 | |
| 390 | E | A | -2.3646 | |
| 391 | P | A | -1.3140 | |
| 392 | G | A | 0.0000 | |
| 393 | K | A | -1.1353 | |
| 394 | T | A | 0.0000 | |
| 395 | R | A | -1.4970 | |
| 396 | A | A | -1.0262 | |
| 397 | E | A | -1.0839 | |
| 398 | W | A | -1.0916 | |
| 399 | V | A | 0.0000 | |
| 400 | A | A | -0.9764 | |
| 401 | E | A | -0.8619 | |
| 402 | L | A | -1.4163 | |
| 403 | A | A | -1.6455 | |
| 404 | A | A | -1.2226 | |
| 405 | K | A | -2.0226 | |
| 406 | G | A | -1.6792 | |
| 407 | M | A | -1.8836 | |
| 408 | K | A | -2.6920 | |
| 409 | Q | A | -2.8822 | |
| 410 | G | A | -2.5921 | |
| 411 | A | A | -2.5755 | |
| 412 | A | A | 0.0000 | |
| 413 | R | A | -3.5734 | |
| 414 | E | A | -3.8562 | |
| 415 | R | A | -3.6798 | |
| 416 | V | A | 0.0000 | |
| 417 | D | A | -2.9291 | |
| 418 | N | A | -2.6047 | |
| 419 | A | A | -1.7076 | |
| 420 | I | A | -1.4477 | |
| 421 | K | A | -2.0456 | |
| 422 | T | A | -1.0974 | |
| 423 | G | A | -1.0585 | |
| 424 | G | A | 0.0000 | |
| 425 | L | A | 0.0000 | |
| 426 | V | A | -0.2980 | |
| 427 | P | A | -0.2649 | |
| 428 | I | A | -0.1440 | |
| 429 | E | A | -0.8508 | |
| 430 | P | A | -0.9059 | |
| 431 | R | A | 0.0000 | |
| 432 | Y | A | 0.0000 | |
| 433 | T | A | 0.0000 | |
| 434 | T | A | 0.0000 | |
| 435 | Q | A | -1.1289 | |
| 436 | T | A | -1.4192 | |
| 437 | A | A | 0.0000 | |
| 438 | L | A | 0.0000 | |
| 439 | E | A | -3.1446 | |
| 440 | R | A | -2.8706 | |
| 441 | E | A | 0.0000 | |
| 442 | K | A | -3.4438 | |
| 443 | R | A | -3.4047 | |
| 444 | I | A | 0.0000 | |
| 445 | L | A | -2.2736 | |
| 446 | Q | A | -2.9245 | |
| 447 | I | A | 0.0000 | |
| 448 | E | A | 0.0000 | |
| 449 | R | A | -3.4577 | |
| 450 | D | A | -3.3064 | |
| 451 | G | A | 0.0000 | |
| 452 | R | A | -2.3520 | |
| 453 | G | A | -1.6370 | |
| 454 | S | A | -1.3100 | |
| 455 | V | A | -0.6163 | |
| 456 | A | A | -0.3146 | |
| 457 | P | A | -0.4599 | |
| 458 | I | A | 0.0000 | |
| 459 | I | A | 0.0000 | |
| 460 | P | A | -1.2051 | |
| 461 | A | A | -1.9665 | |
| 462 | E | A | -3.2456 | |
| 463 | A | A | -2.6484 | |
| 464 | A | A | 0.0000 | |
| 465 | R | A | -4.2437 | |
| 466 | E | A | -4.0622 | |
| 467 | R | A | -3.6015 | |
| 468 | L | A | 0.0000 | |
| 469 | A | A | -2.2448 | |
| 470 | S | A | -1.6811 | |
| 471 | T | A | -1.6187 | |
| 472 | D | A | -2.1401 | |
| 473 | L | A | 0.0000 | |
| 474 | N | A | -1.8218 | |
| 475 | Q | A | -2.3372 | |
| 476 | G | A | -1.9603 | |
| 477 | Q | A | 0.0000 | |
| 478 | R | A | -2.2739 | |
| 479 | E | A | -2.2230 | |
| 480 | A | A | 0.0000 | |
| 481 | A | A | 0.0000 | |
| 482 | E | A | -1.5842 | |
| 483 | L | A | -0.6151 | |
| 484 | I | A | 0.0000 | |
| 485 | V | A | 0.0000 | |
| 486 | S | A | -0.7877 | |
| 487 | S | A | 0.0000 | |
| 488 | D | A | -1.1515 | |
| 489 | D | A | 0.0000 | |
| 490 | R | A | 0.0000 | |
| 491 | V | A | 0.0000 | |
| 492 | V | A | 0.0000 | |
| 493 | G | A | 0.0000 | |
| 494 | V | A | 0.0000 | |
| 495 | Q | A | 0.0000 | |
| 496 | G | A | 0.0000 | |
| 497 | V | A | -0.4763 | |
| 498 | T | A | 0.0000 | |
| 499 | G | A | -0.2888 | |
| 500 | S | A | 0.0000 | |
| 501 | G | A | -0.6073 | |
| 502 | K | A | -0.5911 | |
| 503 | S | A | -0.5553 | |
| 504 | H | A | -0.9871 | |
| 505 | M | A | 0.0000 | |
| 506 | L | A | 0.0000 | |
| 507 | D | A | -0.9099 | |
| 508 | T | A | -1.0146 | |
| 509 | A | A | 0.0000 | |
| 510 | K | A | -1.4383 | |
| 511 | Q | A | -2.0541 | |
| 512 | M | A | -1.6780 | |
| 513 | I | A | 0.0000 | |
| 514 | E | A | -2.4993 | |
| 515 | G | A | -2.2161 | |
| 516 | E | A | -2.7547 | |
| 517 | G | A | -1.8808 | |
| 518 | Y | A | -2.2421 | |
| 519 | H | A | -2.5242 | |
| 520 | V | A | 0.0000 | |
| 521 | R | A | -1.2398 | |
| 522 | A | A | 0.0000 | |
| 523 | L | A | 0.0000 | |
| 524 | A | A | 0.0000 | |
| 525 | P | A | 0.0535 | |
| 526 | Y | A | -0.0853 | |
| 527 | G | A | -0.6069 | |
| 528 | S | A | -0.8932 | |
| 529 | Q | A | -0.9012 | |
| 530 | V | A | 0.0000 | |
| 531 | K | A | -1.9880 | |
| 532 | A | A | -1.4602 | |
| 533 | L | A | 0.0000 | |
| 534 | R | A | -3.2229 | |
| 535 | E | A | -2.8076 | |
| 536 | L | A | -1.4775 | |
| 537 | G | A | -1.9018 | |
| 538 | I | A | 0.0000 | |
| 539 | E | A | -2.8050 | |
| 540 | A | A | 0.0000 | |
| 541 | N | A | -0.9270 | |
| 542 | T | A | -0.3075 | |
| 543 | L | A | 0.0000 | |
| 544 | A | A | -0.3721 | |
| 545 | S | A | -0.9125 | |
| 546 | F | A | 0.0000 | |
| 547 | L | A | -1.2722 | |
| 548 | R | A | -2.4492 | |
| 549 | A | A | -2.4442 | |
| 550 | K | A | -3.2167 | |
| 551 | E | A | -3.3403 | |
| 552 | K | A | -2.4259 | |
| 553 | N | A | -2.2979 | |
| 554 | I | A | -2.1340 | |
| 555 | D | A | -2.9499 | |
| 556 | E | A | -3.1901 | |
| 557 | K | A | -2.7148 | |
| 558 | T | A | 0.0000 | |
| 559 | V | A | 0.0000 | |
| 560 | L | A | 0.0000 | |
| 561 | V | A | 0.0000 | |
| 562 | I | A | 0.0000 | |
| 563 | D | A | 0.0000 | |
| 564 | E | A | -0.3271 | |
| 565 | A | A | 0.0000 | |
| 566 | G | A | 0.0000 | |
| 567 | V | A | 0.0000 | |
| 568 | V | A | 0.0000 | |
| 569 | P | A | 0.0000 | |
| 570 | T | A | 0.0000 | |
| 571 | R | A | -2.0475 | |
| 572 | L | A | -1.0208 | |
| 573 | M | A | 0.0000 | |
| 574 | E | A | -1.6646 | |
| 575 | Q | A | -1.3409 | |
| 576 | T | A | 0.0000 | |
| 577 | L | A | 0.0000 | |
| 578 | K | A | -1.6980 | |
| 579 | L | A | -1.2083 | |
| 580 | A | A | 0.0000 | |
| 581 | E | A | -2.4079 | |
| 582 | K | A | -2.5823 | |
| 583 | A | A | -2.3457 | |
| 584 | G | A | -2.2011 | |
| 585 | A | A | 0.0000 | |
| 586 | R | A | 0.0000 | |
| 587 | V | A | 0.0000 | |
| 588 | V | A | 0.0000 | |
| 589 | L | A | 0.0000 | |
| 590 | M | A | 0.0000 | |
| 591 | G | A | 0.0000 | |
| 592 | D | A | 0.0000 | |
| 593 | S | A | -0.4162 | |
| 594 | T | A | -0.2669 | |
| 595 | Q | A | 0.0000 | |
| 596 | T | A | 0.0000 | |
| 597 | K | A | -0.1026 | |
| 598 | A | A | 0.0000 | |
| 599 | I | A | 1.2736 | |
| 600 | E | A | -0.2751 | |
| 601 | A | A | 0.0000 | |
| 602 | G | A | 0.0000 | |
| 603 | N | A | 0.0000 | |
| 604 | P | A | 0.0000 | |
| 605 | F | A | 0.0000 | |
| 606 | D | A | -1.2450 | |
| 607 | Q | A | -1.0108 | |
| 608 | L | A | 0.0000 | |
| 609 | Q | A | -0.9820 | |
| 610 | A | A | -0.5251 | |
| 611 | A | A | -0.7579 | |
| 612 | G | A | -1.0372 | |
| 613 | L | A | 0.0000 | |
| 614 | R | A | -1.3110 | |
| 615 | T | A | -0.9981 | |
| 616 | A | A | 0.0000 | |
| 617 | H | A | -1.5581 | |
| 618 | M | A | 0.0000 | |
| 619 | T | A | -1.3635 | |
| 620 | E | A | -2.0737 | |
| 621 | I | A | 0.0000 | |
| 622 | L | A | -0.2230 | |
| 623 | R | A | -0.6601 | |
| 624 | Q | A | 0.0000 | |
| 625 | K | A | -2.2924 | |
| 626 | D | A | -2.0644 | |
| 627 | P | A | -1.8560 | |
| 628 | E | A | -3.0426 | |
| 629 | L | A | 0.0000 | |
| 630 | K | A | -1.6828 | |
| 631 | I | A | -0.8242 | |
| 632 | A | A | 0.0000 | |
| 633 | V | A | 0.0000 | |
| 634 | E | A | -1.4795 | |
| 635 | L | A | -0.6115 | |
| 636 | A | A | 0.0000 | |
| 637 | A | A | -0.4874 | |
| 638 | A | A | -0.5149 | |
| 639 | G | A | -1.0507 | |
| 640 | D | A | -1.1315 | |
| 641 | A | A | 0.0000 | |
| 642 | S | A | -0.9920 | |
| 643 | S | A | -1.0899 | |
| 644 | S | A | 0.0000 | |
| 645 | L | A | 0.0000 | |
| 646 | E | A | -2.8335 | |
| 647 | R | A | -2.7369 | |
| 648 | I | A | 0.0000 | |
| 649 | K | A | -2.7712 | |
| 650 | D | A | -1.6108 | |
| 651 | V | A | -1.1565 | |
| 652 | T | A | -1.0440 | |
| 653 | E | A | -1.7493 | |
| 654 | I | A | 0.0000 | |
| 655 | P | A | -1.6963 | |
| 656 | D | A | -2.0425 | |
| 657 | H | A | -1.5014 | |
| 658 | H | A | -1.7360 | |
| 659 | E | A | -2.4398 | |
| 660 | R | A | 0.0000 | |
| 661 | R | A | -1.2635 | |
| 662 | A | A | -1.4230 | |
| 663 | A | A | -1.1821 | |
| 664 | V | A | 0.0000 | |
| 665 | A | A | 0.0000 | |
| 666 | E | A | -1.6625 | |
| 667 | A | A | -0.8033 | |
| 668 | Y | A | 0.0000 | |
| 669 | I | A | -0.5465 | |
| 670 | A | A | -0.3537 | |
| 671 | L | A | -0.7845 | |
| 672 | S | A | -1.1409 | |
| 673 | P | A | -1.9922 | |
| 674 | D | A | -3.2162 | |
| 675 | E | A | -2.7369 | |
| 676 | R | A | -2.5215 | |
| 677 | D | A | -3.5934 | |
| 678 | R | A | -3.0543 | |
| 679 | T | A | 0.0000 | |
| 680 | L | A | 0.0000 | |
| 681 | I | A | 0.0000 | |
| 682 | V | A | 0.0000 | |
| 683 | S | A | 0.0000 | |
| 684 | G | A | -1.1062 | |
| 685 | T | A | -1.6809 | |
| 686 | N | A | -2.2410 | |
| 687 | E | A | -2.8067 | |
| 688 | A | A | 0.0000 | |
| 689 | R | A | -1.7283 | |
| 690 | R | A | -2.0425 | |
| 691 | E | A | 0.0000 | |
| 692 | I | A | 0.0000 | |
| 693 | N | A | 0.0000 | |
| 694 | Q | A | -1.4515 | |
| 695 | I | A | -1.2388 | |
| 696 | V | A | 0.0000 | |
| 697 | R | A | 0.0000 | |
| 698 | E | A | -1.9784 | |
| 699 | G | A | -1.4257 | |
| 700 | L | A | -0.6097 | |
| 701 | G | A | -1.0020 | |
| 702 | L | A | -0.8520 | |
| 703 | A | A | -1.4110 | |
| 704 | G | A | -1.6963 | |
| 705 | K | A | -1.7691 | |
| 706 | G | A | -1.0490 | |
| 707 | I | A | -1.1532 | |
| 708 | E | A | -2.9706 | |
| 709 | F | A | 0.0000 | |
| 710 | D | A | -3.9195 | |
| 711 | T | A | 0.0000 | |
| 712 | L | A | 0.0000 | |
| 713 | V | A | -0.9690 | |
| 714 | R | A | -1.2884 | |
| 715 | V | A | -1.1197 | |
| 716 | D | A | -1.8490 | |
| 717 | T | A | 0.0000 | |
| 718 | T | A | 0.0000 | |
| 719 | Q | A | -1.2057 | |
| 720 | A | A | 0.0000 | |
| 721 | E | A | -1.1316 | |
| 722 | R | A | -0.8946 | |
| 723 | R | A | -0.9827 | |
| 724 | Y | A | -0.7478 | |
| 725 | S | A | 0.0000 | |
| 726 | K | A | -1.3124 | |
| 727 | N | A | -0.9851 | |
| 728 | F | A | 0.0000 | |
| 729 | Q | A | -0.1819 | |
| 730 | V | A | 1.1241 | |
| 731 | G | A | 0.0899 | |
| 732 | H | A | 0.0000 | |
| 733 | V | A | 0.0000 | |
| 734 | I | A | 0.0000 | |
| 735 | Q | A | 0.0000 | |
| 736 | P | A | 0.0000 | |
| 737 | L | A | -1.3058 | |
| 738 | K | A | -2.8108 | |
| 739 | D | A | -3.4372 | |
| 740 | Y | A | 0.0000 | |
| 741 | P | A | -1.9692 | |
| 742 | E | A | -2.0885 | |
| 743 | Y | A | -1.4596 | |
| 744 | G | A | -2.1159 | |
| 745 | L | A | 0.0000 | |
| 746 | K | A | -3.3960 | |
| 747 | K | A | -3.5966 | |
| 748 | G | A | -2.0157 | |
| 749 | E | A | -2.2380 | |
| 750 | L | A | -1.2889 | |
| 751 | Y | A | 0.0000 | |
| 752 | R | A | -0.7014 | |
| 753 | V | A | 0.0000 | |
| 754 | V | A | 0.1342 | |
| 755 | E | A | -0.3974 | |
| 756 | T | A | -0.5204 | |
| 757 | G | A | -1.0454 | |
| 758 | P | A | -0.8861 | |
| 759 | G | A | -1.2782 | |
| 760 | N | A | -1.1070 | |
| 761 | R | A | -1.5970 | |
| 762 | L | A | 0.0000 | |
| 763 | T | A | 0.0000 | |
| 764 | V | A | 0.0000 | |
| 765 | I | A | -1.2998 | |
| 766 | G | A | 0.0000 | |
| 767 | L | A | -1.4047 | |
| 768 | E | A | -2.4452 | |
| 769 | T | A | -1.6874 | |
| 770 | G | A | -1.8368 | |
| 771 | Q | A | -2.3941 | |
| 772 | R | A | -2.5486 | |
| 773 | I | A | -1.4374 | |
| 774 | Q | A | -1.6685 | |
| 775 | F | A | 0.0000 | |
| 776 | N | A | -1.1316 | |
| 777 | P | A | 0.0000 | |
| 778 | M | A | -0.4291 | |
| 779 | T | A | -0.2235 | |
| 780 | V | A | 0.0000 | |
| 781 | P | A | -0.7115 | |
| 782 | D | A | -1.1326 | |
| 783 | I | A | 0.0000 | |
| 784 | S | A | -0.4661 | |
| 785 | V | A | 0.0000 | |
| 786 | Y | A | 0.0000 | |
| 787 | Q | A | -1.3381 | |
| 788 | P | A | -2.2482 | |
| 789 | E | A | -3.5429 | |
| 790 | R | A | -3.8536 | |
| 791 | A | A | -2.4940 | |
| 792 | E | A | -1.9757 | |
| 793 | L | A | 0.0000 | |
| 794 | A | A | 0.0000 | |
| 795 | V | A | 1.5540 | |
| 796 | G | A | 0.6072 | |
| 797 | D | A | 0.0000 | |
| 798 | T | A | -0.7196 | |
| 799 | I | A | 0.0000 | |
| 800 | R | A | -1.1698 | |
| 801 | I | A | 0.0000 | |
| 802 | T | A | -1.0171 | |
| 803 | R | A | -1.3794 | |
| 804 | N | A | -2.1192 | |
| 805 | D | A | -2.0559 | |
| 806 | P | A | -2.1448 | |
| 807 | E | A | -2.5175 | |
| 808 | L | A | -1.8785 | |
| 809 | D | A | -2.5699 | |
| 810 | L | A | 0.0000 | |
| 811 | A | A | 0.0000 | |
| 812 | N | A | -1.5882 | |
| 813 | G | A | -1.1292 | |
| 814 | D | A | -1.3398 | |
| 815 | R | A | -1.5802 | |
| 816 | M | A | 0.0000 | |
| 817 | K | A | -1.4482 | |
| 818 | V | A | 0.0000 | |
| 819 | V | A | 0.5256 | |
| 820 | A | A | -0.1167 | |
| 821 | V | A | -0.8615 | |
| 822 | E | A | -2.5679 | |
| 823 | P | A | -2.5069 | |
| 824 | D | A | -3.6186 | |
| 825 | K | A | -3.1878 | |
| 826 | V | A | 0.0000 | |
| 827 | T | A | -1.1854 | |
| 828 | V | A | 0.0000 | |
| 829 | T | A | -2.1584 | |
| 830 | D | A | -2.3624 | |
| 831 | G | A | -2.2139 | |
| 832 | K | A | -2.7547 | |
| 833 | R | A | -2.5148 | |
| 834 | N | A | -2.6293 | |
| 835 | V | A | 0.0000 | |
| 836 | E | A | -2.2253 | |
| 837 | L | A | 0.0000 | |
| 838 | P | A | -2.3967 | |
| 839 | T | A | -3.1054 | |
| 840 | D | A | -3.5449 | |
| 841 | R | A | -3.1165 | |
| 842 | P | A | -2.1605 | |
| 843 | L | A | 0.0000 | |
| 844 | F | A | -0.6611 | |
| 845 | V | A | 0.0000 | |
| 846 | D | A | -0.7450 | |
| 847 | H | A | -0.9159 | |
| 848 | A | A | 0.0000 | |
| 849 | Y | A | 0.0000 | |
| 850 | A | A | 0.0000 | |
| 851 | T | A | 0.0000 | |
| 852 | T | A | -1.0242 | |
| 853 | V | A | 0.0000 | |
| 854 | H | A | -0.9914 | |
| 855 | S | A | -0.6237 | |
| 856 | S | A | 0.0000 | |
| 857 | Q | A | -0.4746 | |
| 858 | G | A | -0.3735 | |
| 859 | L | A | 0.3610 | |
| 860 | V | A | 0.3762 | |
| 861 | A | A | 0.0000 | |
| 862 | D | A | -1.1075 | |
| 863 | R | A | -0.8914 | |
| 864 | V | A | 0.0000 | |
| 865 | L | A | 0.0000 | |
| 866 | I | A | 0.0000 | |
| 867 | D | A | 0.0000 | |
| 868 | A | A | 0.0000 | |
| 869 | H | A | -1.5503 | |
| 870 | A | A | 0.0000 | |
| 871 | E | A | -2.5851 | |
| 872 | S | A | -1.8908 | |
| 873 | R | A | -2.5414 | |
| 874 | T | A | -1.5721 | |
| 875 | T | A | 0.0000 | |
| 876 | A | A | 0.0000 | |
| 877 | K | A | -1.4596 | |
| 878 | D | A | 0.0000 | |
| 879 | V | A | 0.0000 | |
| 880 | Y | A | 0.0000 | |
| 881 | Y | A | 0.0000 | |
| 882 | V | A | 0.0000 | |
| 883 | A | A | 0.0000 | |
| 884 | I | A | 0.0000 | |
| 885 | S | A | 0.0000 | |
| 886 | R | A | 0.0000 | |
| 887 | A | A | 0.0000 | |
| 888 | R | A | -1.0402 | |
| 889 | Y | A | -0.5783 | |
| 890 | E | A | -1.0281 | |
| 891 | A | A | 0.0000 | |
| 892 | R | A | -0.9491 | |
| 893 | V | A | 0.0000 | |
| 894 | F | A | 0.0000 | |
| 895 | T | A | 0.0000 | |
| 896 | N | A | -1.9899 | |
| 897 | D | A | -2.1107 | |
| 898 | K | A | -1.9698 | |
| 899 | A | A | -1.4080 | |
| 900 | K | A | -2.2201 | |
| 901 | L | A | 0.0000 | |
| 902 | P | A | -1.2109 | |
| 903 | A | A | -0.9368 | |
| 904 | A | A | 0.0000 | |
| 905 | I | A | 0.0000 | |
| 906 | A | A | -1.2228 | |
| 907 | R | A | -2.1658 | |
| 908 | E | A | -2.3683 | |
| 909 | N | A | -1.5456 | |
| 910 | I | A | 0.4287 | |
| 911 | K | A | -0.0711 | |
| 912 | E | A | -0.9202 | |
| 913 | M | A | -1.0808 | |
| 914 | A | A | 0.0000 | |
| 915 | H | A | -2.4088 | |
| 916 | D | A | -2.3297 | |
| 917 | L | A | 0.0000 | |
| 918 | P | A | -0.9086 | |
| 919 | L | A | -0.7592 | |
| 920 | D | A | -1.3352 | |
| 921 | P | A | -1.3785 | |
| 922 | D | A | -2.1038 | |
| 923 | A | A | -1.4648 | |
| 924 | A | A | -1.3110 | |
| 925 | S | A | -1.5485 | |
| 926 | A | A | -1.8899 | |
| 927 | A | A | 0.0000 | |
| 928 | A | A | -2.6429 | |
| 929 | E | A | -4.0079 | |
| 930 | R | A | -4.6646 | |
| 931 | Q | A | -4.5192 | |
| 932 | R | A | -5.1507 | |
| 933 | E | A | -5.8208 | |
| 934 | Q | A | -5.4361 | |
| 935 | Q | A | -5.3987 | |
| 936 | R | A | -6.0283 | |
| 937 | E | A | -6.0283 | |
| 938 | A | A | -5.0135 | |
| 939 | E | A | -5.9569 | |
| 940 | R | A | -5.8578 | |
| 941 | N | A | -5.0814 | |
| 942 | R | A | -4.9839 | |
| 943 | Q | A | -4.0394 | |
| 944 | T | A | -2.7699 | |
| 945 | Q | A | -2.6512 | |
| 946 | V | A | -1.3871 | |
| 947 | P | A | -1.7022 | |
| 948 | A | A | -2.0199 | |
| 949 | H | A | -2.8864 | |
| 950 | D | A | -3.5526 | |
| 951 | R | A | -4.0362 | |
| 952 | Q | A | -4.1924 | |
| 953 | K | A | -4.5718 | |
| 954 | A | A | -3.6750 | |
| 955 | A | A | -3.6117 | |
| 956 | R | A | -4.5359 | |
| 957 | E | A | -4.3945 | |
| 958 | A | A | -3.2151 | |
| 959 | E | A | -4.2069 | |
| 960 | R | A | -4.0234 | |
| 961 | G | A | -2.5067 | |
| 962 | M | A | -1.8792 | |
| 963 | E | A | -2.7787 | |
| 964 | A | A | -1.2555 | |
| 965 | L | A | 0.0000 | |
| 966 | R | A | -1.5653 |
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 | -1.0644 | 3.6066 | View | CSV | PDB |
| 4.5 | -1.1518 | 3.5079 | View | CSV | PDB |
| 5.0 | -1.2619 | 3.3963 | View | CSV | PDB |
| 5.5 | -1.3764 | 3.2889 | View | CSV | PDB |
| 6.0 | -1.4753 | 3.2034 | View | CSV | PDB |
| 6.5 | -1.5422 | 3.1518 | View | CSV | PDB |
| 7.0 | -1.5725 | 3.1288 | View | CSV | PDB |
| 7.5 | -1.5745 | 3.1203 | View | CSV | PDB |
| 8.0 | -1.5591 | 3.1175 | View | CSV | PDB |
| 8.5 | -1.5318 | 3.1166 | View | CSV | PDB |
| 9.0 | -1.494 | 3.1163 | 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