| Chain sequence(s) |
A: MLSHMVLTRQDIGRAASYYEDGADDYYAKDGDASEWQGKGAEELGLSGEVDSKRFRELLAGNIGEGHRIMRSATRQDSKERIGLDLTFSAPKSVSLQALVAGDAEIIKAHDRAVARTLEQAEARAQARQKIQGKTRIETTGNLVIGKFRHETSRERDPQLHTHAVILNMTKRSDGQWRALKNDEIVKATRYLGAVYNAELAHELQKLGYQLRYGKDGNFDLAHIDRQQIEGFSKRTEQIAEWYAARGLDPNSVSLEQKQAAKVLSRAKKTSVDREALRAEWQATAKELGIDFSRREWSGREKGGSEKQAHSFMPSDEAAKRAVRYAINHLTERQSVMDERELVDTAMKHAVGAARLEDIQKELLRQTETGYLIREAPRYRPGGQTGPTDEPGKTRAEWVAELAAKGMKQGAARERVDNAIKTGGLVPIEPRYTTQTALEREKRILQIERDGRGAVAPVIAAEAARERLASTNLNQGQREAAELIVSAANRVVGVQGFAGTGKSHMLDTAKQMIEGEGYHVRALAPYGSQVKALRELNVEANTLASFLRAKDKNIDSRTVLVIDEAGVVPTRLMEQTLKLAEKAGARVVLMGDTAQTKAIEAGRPFDQLQAAGMQTAHMREIQRQKNPELKIAVELAAAGKASSSLERIKDVTEIKNHHERRAAVAEAYIALKPDERDRTLIVSGTNEARREINQIVREGLGTAGKGIEFDTLVRVDTTQAERRHSKNYQVGHVIQPERDYAKTGLQRGELYRVVETGPGNRLTVIGEHDGQRIQFSPMTHTKISVYQPERAELAVGDTIRITRNDKHLDLANGDRMKVVAVEDRKVTVTDGKRNVELPTDKPLHVDHAYATTVHSSQGLTSDRVLIDAHAESRTTAKDVYYVAISRARFEARVFTNDRGKLPAAIARENIKSAAHDLARDRGGRSAAAERQREQQREAERNRQTQQPAHDRQKAAREAERGMEAGR
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. (00:00:06)
[INFO] FoldX: Starting FoldX energy minimization (00:00:06)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:20:16)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/828c0e67a3df857/tmp/folded.pdb (00:20:16)
[INFO] Main: Simulation completed successfully. (00:26:43)
|
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 | 0.1474 | |
| 2 | L | A | -0.2140 | |
| 3 | S | A | -0.4694 | |
| 4 | H | A | -0.1753 | |
| 5 | M | A | 0.5499 | |
| 6 | V | A | 0.8816 | |
| 7 | L | A | 0.0000 | |
| 8 | T | A | 0.0000 | |
| 9 | R | A | -2.8043 | |
| 10 | Q | A | -2.5762 | |
| 11 | D | A | -1.6692 | |
| 12 | I | A | -1.5832 | |
| 13 | G | A | -1.6212 | |
| 14 | R | A | -1.9327 | |
| 15 | A | A | 0.0000 | |
| 16 | A | A | -1.4220 | |
| 17 | S | A | -1.2630 | |
| 18 | Y | A | 0.0000 | |
| 19 | Y | A | -1.2638 | |
| 20 | E | A | -2.3937 | |
| 21 | D | A | -1.8698 | |
| 22 | G | A | 0.0000 | |
| 23 | A | A | -1.7824 | |
| 24 | D | A | -2.6461 | |
| 25 | D | A | 0.0000 | |
| 26 | Y | A | -1.2885 | |
| 27 | Y | A | -0.9499 | |
| 28 | A | A | -1.8074 | |
| 29 | K | A | -2.8758 | |
| 30 | D | A | -2.8347 | |
| 31 | G | A | -2.4890 | |
| 32 | D | A | -2.3037 | |
| 33 | A | A | 0.0000 | |
| 34 | S | A | -1.4860 | |
| 35 | E | A | -2.1647 | |
| 36 | W | A | 0.0000 | |
| 37 | Q | A | -1.5366 | |
| 38 | G | A | -2.0172 | |
| 39 | K | A | -3.1878 | |
| 40 | G | A | 0.0000 | |
| 41 | A | A | 0.0000 | |
| 42 | E | A | -3.4446 | |
| 43 | E | A | -3.2414 | |
| 44 | L | A | -1.8858 | |
| 45 | G | A | -1.7365 | |
| 46 | L | A | -1.9252 | |
| 47 | S | A | -1.7754 | |
| 48 | G | A | -1.8364 | |
| 49 | E | A | -2.9873 | |
| 50 | V | A | 0.0000 | |
| 51 | D | A | -3.2311 | |
| 52 | S | A | -2.7323 | |
| 53 | K | A | -3.1039 | |
| 54 | R | A | -2.4624 | |
| 55 | F | A | 0.0000 | |
| 56 | R | A | -2.7826 | |
| 57 | E | A | -1.8320 | |
| 58 | L | A | 0.0000 | |
| 59 | L | A | 0.0000 | |
| 60 | A | A | -1.1681 | |
| 61 | G | A | 0.0000 | |
| 62 | N | A | -1.5603 | |
| 63 | I | A | 0.0000 | |
| 64 | G | A | -1.8544 | |
| 65 | E | A | -2.5492 | |
| 66 | G | A | -2.1263 | |
| 67 | H | A | -2.3491 | |
| 68 | R | A | -2.4169 | |
| 69 | I | A | -0.7544 | |
| 70 | M | A | 0.2172 | |
| 71 | R | A | -0.4637 | |
| 72 | S | A | -0.4194 | |
| 73 | A | A | -0.4926 | |
| 74 | T | A | -1.9047 | |
| 75 | R | A | -3.4417 | |
| 76 | Q | A | -3.3343 | |
| 77 | D | A | -3.4085 | |
| 78 | S | A | -2.9693 | |
| 79 | K | A | -3.4687 | |
| 80 | E | A | -2.8000 | |
| 81 | R | A | -1.7468 | |
| 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 | -0.1293 | |
| 88 | F | A | 0.0000 | |
| 89 | S | A | 0.0093 | |
| 90 | A | A | 0.0000 | |
| 91 | P | A | 0.0000 | |
| 92 | K | A | -0.5081 | |
| 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 | -0.4322 | |
| 102 | G | A | -0.5703 | |
| 103 | D | A | -1.1414 | |
| 104 | A | A | -1.3005 | |
| 105 | E | A | -2.3334 | |
| 106 | I | A | 0.0000 | |
| 107 | I | A | 0.0000 | |
| 108 | K | A | -2.2857 | |
| 109 | A | A | 0.0000 | |
| 110 | H | A | 0.0000 | |
| 111 | D | A | -1.6219 | |
| 112 | R | A | -1.8857 | |
| 113 | A | A | 0.0000 | |
| 114 | V | A | 0.0000 | |
| 115 | A | A | -1.5103 | |
| 116 | R | A | -2.1441 | |
| 117 | T | A | 0.0000 | |
| 118 | L | A | 0.0000 | |
| 119 | E | A | -2.6427 | |
| 120 | Q | A | -1.5320 | |
| 121 | A | A | 0.0000 | |
| 122 | E | A | 0.0000 | |
| 123 | A | A | -0.9338 | |
| 124 | R | A | -1.2173 | |
| 125 | A | A | 0.0000 | |
| 126 | Q | A | 0.0000 | |
| 127 | A | A | 0.0000 | |
| 128 | R | A | -2.0082 | |
| 129 | Q | A | -2.2609 | |
| 130 | K | A | -2.8866 | |
| 131 | I | A | -1.7571 | |
| 132 | Q | A | -2.0851 | |
| 133 | G | A | -2.2252 | |
| 134 | K | A | -2.8665 | |
| 135 | T | A | -2.4608 | |
| 136 | R | A | -1.7711 | |
| 137 | I | A | 0.0000 | |
| 138 | E | A | -1.0790 | |
| 139 | T | A | -0.5500 | |
| 140 | T | A | -0.5719 | |
| 141 | G | A | -0.9257 | |
| 142 | N | A | -1.6176 | |
| 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 | T | A | -0.8302 | |
| 153 | S | A | -1.2109 | |
| 154 | R | A | -2.3296 | |
| 155 | E | A | 0.0000 | |
| 156 | R | A | -1.8629 | |
| 157 | D | A | 0.0000 | |
| 158 | P | A | 0.0000 | |
| 159 | Q | A | -0.5667 | |
| 160 | L | A | 0.0000 | |
| 161 | H | A | -0.1615 | |
| 162 | T | A | 0.0000 | |
| 163 | H | A | -0.1730 | |
| 164 | A | A | 0.0000 | |
| 165 | V | A | 0.0000 | |
| 166 | I | A | 0.0000 | |
| 167 | L | A | 0.0000 | |
| 168 | N | A | -0.3877 | |
| 169 | M | A | 0.0000 | |
| 170 | T | A | 0.0000 | |
| 171 | K | A | -1.5560 | |
| 172 | R | A | 0.0000 | |
| 173 | S | A | -1.0809 | |
| 174 | D | A | -1.5453 | |
| 175 | G | A | -1.2352 | |
| 176 | Q | A | -1.6579 | |
| 177 | W | A | 0.0000 | |
| 178 | R | A | -1.3954 | |
| 179 | A | A | -0.6473 | |
| 180 | L | A | 0.0000 | |
| 181 | K | A | -1.0784 | |
| 182 | N | A | 0.0000 | |
| 183 | D | A | -1.7886 | |
| 184 | E | A | -2.2390 | |
| 185 | I | A | 0.0000 | |
| 186 | V | A | -1.3885 | |
| 187 | K | A | -2.4820 | |
| 188 | A | A | 0.0000 | |
| 189 | T | A | -1.4986 | |
| 190 | R | A | -2.1300 | |
| 191 | Y | A | 0.0000 | |
| 192 | L | A | 0.0000 | |
| 193 | G | A | -0.6089 | |
| 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 | -0.8579 | |
| 200 | L | A | 0.0000 | |
| 201 | A | A | 0.0000 | |
| 202 | H | A | -0.9309 | |
| 203 | E | A | -1.5346 | |
| 204 | L | A | 0.0000 | |
| 205 | Q | A | -1.2813 | |
| 206 | K | A | -1.6863 | |
| 207 | L | A | -1.2804 | |
| 208 | G | A | -1.7339 | |
| 209 | Y | A | 0.0000 | |
| 210 | Q | A | -1.8789 | |
| 211 | L | A | 0.0000 | |
| 212 | R | A | -0.6635 | |
| 213 | Y | A | -0.6292 | |
| 214 | G | A | -1.3005 | |
| 215 | K | A | -1.9567 | |
| 216 | D | A | -2.4396 | |
| 217 | G | A | 0.0000 | |
| 218 | N | A | -1.4262 | |
| 219 | F | A | 0.0000 | |
| 220 | D | A | -0.9080 | |
| 221 | L | A | 0.0000 | |
| 222 | A | A | 0.0000 | |
| 223 | H | A | 0.0000 | |
| 224 | I | A | 0.0000 | |
| 225 | D | A | -2.3556 | |
| 226 | R | A | -3.2757 | |
| 227 | Q | A | -2.9183 | |
| 228 | Q | A | 0.0000 | |
| 229 | I | A | -2.0291 | |
| 230 | E | A | -3.5438 | |
| 231 | G | A | -2.3783 | |
| 232 | F | A | 0.0000 | |
| 233 | S | A | -2.3709 | |
| 234 | K | A | -2.9987 | |
| 235 | R | A | -2.8449 | |
| 236 | T | A | -2.3505 | |
| 237 | E | A | -3.3303 | |
| 238 | Q | A | -2.6114 | |
| 239 | I | A | -1.7025 | |
| 240 | A | A | -1.8119 | |
| 241 | E | A | -2.6094 | |
| 242 | W | A | 0.0000 | |
| 243 | Y | A | 0.0000 | |
| 244 | A | A | -1.5035 | |
| 245 | A | A | -1.3460 | |
| 246 | R | A | -2.2914 | |
| 247 | G | A | -1.6350 | |
| 248 | L | A | -1.4945 | |
| 249 | D | A | -1.8396 | |
| 250 | P | A | -1.6152 | |
| 251 | N | A | -1.9284 | |
| 252 | S | A | -1.7413 | |
| 253 | V | A | 0.0000 | |
| 254 | S | A | -0.7616 | |
| 255 | L | A | 0.0689 | |
| 256 | E | A | -1.9070 | |
| 257 | Q | A | -1.2778 | |
| 258 | K | A | -1.4843 | |
| 259 | Q | A | -1.6039 | |
| 260 | A | A | -0.7728 | |
| 261 | A | A | 0.0000 | |
| 262 | K | A | -1.6952 | |
| 263 | V | A | 0.4323 | |
| 264 | L | A | 1.0731 | |
| 265 | S | A | -0.4479 | |
| 266 | R | A | -1.9297 | |
| 267 | A | A | -1.8425 | |
| 268 | K | A | -2.6222 | |
| 269 | K | A | -2.2318 | |
| 270 | T | A | -1.1081 | |
| 271 | S | A | -1.0095 | |
| 272 | V | A | -1.3385 | |
| 273 | D | A | -2.5248 | |
| 274 | R | A | -2.5360 | |
| 275 | E | A | -2.7246 | |
| 276 | A | A | -2.0754 | |
| 277 | L | A | 0.0000 | |
| 278 | R | A | -2.1585 | |
| 279 | A | A | -1.7553 | |
| 280 | E | A | -2.5941 | |
| 281 | W | A | 0.0000 | |
| 282 | Q | A | -2.0803 | |
| 283 | A | A | -2.0579 | |
| 284 | T | A | -1.9645 | |
| 285 | A | A | 0.0000 | |
| 286 | K | A | -3.1282 | |
| 287 | E | A | -2.7245 | |
| 288 | L | A | -1.7359 | |
| 289 | G | A | -1.7693 | |
| 290 | I | A | 0.0000 | |
| 291 | D | A | -1.6331 | |
| 292 | F | A | -1.0055 | |
| 293 | S | A | -1.1611 | |
| 294 | R | A | -2.0694 | |
| 295 | R | A | -2.9086 | |
| 296 | E | A | -3.0870 | |
| 297 | W | A | -2.0090 | |
| 298 | S | A | -2.0182 | |
| 299 | G | A | -2.3595 | |
| 300 | R | A | -3.7695 | |
| 301 | E | A | -3.8907 | |
| 302 | K | A | -3.4644 | |
| 303 | G | A | -2.6072 | |
| 304 | G | A | -2.7355 | |
| 305 | S | A | -2.3664 | |
| 306 | E | A | -3.2169 | |
| 307 | K | A | -3.4003 | |
| 308 | Q | A | -2.9123 | |
| 309 | A | A | -1.6822 | |
| 310 | H | A | -1.1110 | |
| 311 | S | A | 0.0960 | |
| 312 | F | A | 1.4304 | |
| 313 | M | A | 0.5421 | |
| 314 | P | A | -0.2174 | |
| 315 | S | A | -1.1806 | |
| 316 | D | A | -2.4678 | |
| 317 | E | A | -2.2351 | |
| 318 | A | A | 0.0000 | |
| 319 | A | A | 0.0000 | |
| 320 | K | A | -2.7306 | |
| 321 | R | A | -2.8887 | |
| 322 | A | A | 0.0000 | |
| 323 | V | A | 0.0000 | |
| 324 | R | A | -2.1216 | |
| 325 | Y | A | -1.6275 | |
| 326 | A | A | 0.0000 | |
| 327 | I | A | 0.0000 | |
| 328 | N | A | -1.8344 | |
| 329 | H | A | -1.3796 | |
| 330 | L | A | 0.0000 | |
| 331 | T | A | -1.1342 | |
| 332 | E | A | -1.3964 | |
| 333 | R | A | -1.0919 | |
| 334 | Q | A | -0.8033 | |
| 335 | S | A | 0.0000 | |
| 336 | V | A | 0.0000 | |
| 337 | M | A | 0.0000 | |
| 338 | D | A | -2.1222 | |
| 339 | E | A | -2.0072 | |
| 340 | R | A | -2.2012 | |
| 341 | E | A | -1.8104 | |
| 342 | L | A | 0.0000 | |
| 343 | V | A | 0.0000 | |
| 344 | D | A | 0.0000 | |
| 345 | T | A | -0.8197 | |
| 346 | A | A | 0.0000 | |
| 347 | M | A | 0.0000 | |
| 348 | K | A | -1.1192 | |
| 349 | H | A | -1.0180 | |
| 350 | A | A | 0.0000 | |
| 351 | V | A | 0.0000 | |
| 352 | G | A | 0.0000 | |
| 353 | A | A | -0.1318 | |
| 354 | A | A | 0.0000 | |
| 355 | R | A | -1.5611 | |
| 356 | L | A | 0.0000 | |
| 357 | E | A | -2.9002 | |
| 358 | D | A | -2.4490 | |
| 359 | I | A | 0.0000 | |
| 360 | Q | A | -2.1607 | |
| 361 | K | A | -2.6725 | |
| 362 | E | A | 0.0000 | |
| 363 | L | A | 0.0000 | |
| 364 | L | A | -0.8361 | |
| 365 | R | A | -1.7596 | |
| 366 | Q | A | 0.0000 | |
| 367 | T | A | -1.2348 | |
| 368 | E | A | -2.0696 | |
| 369 | T | A | -1.0956 | |
| 370 | G | A | -0.9520 | |
| 371 | Y | A | -0.5952 | |
| 372 | L | A | 0.0000 | |
| 373 | I | A | 0.0000 | |
| 374 | R | A | -1.4028 | |
| 375 | E | A | 0.0000 | |
| 376 | A | A | 0.0000 | |
| 377 | P | A | -1.1416 | |
| 378 | R | A | 0.0000 | |
| 379 | Y | A | -0.5413 | |
| 380 | R | A | -0.7135 | |
| 381 | P | A | -0.6136 | |
| 382 | G | A | -0.9702 | |
| 383 | G | A | -1.3173 | |
| 384 | Q | A | -1.0227 | |
| 385 | T | A | -0.8051 | |
| 386 | G | A | -0.8206 | |
| 387 | P | A | -1.1901 | |
| 388 | T | A | -1.8911 | |
| 389 | D | A | -2.9690 | |
| 390 | E | A | -2.9839 | |
| 391 | P | A | -1.7675 | |
| 392 | G | A | -1.4860 | |
| 393 | K | A | -1.4721 | |
| 394 | T | A | 0.0000 | |
| 395 | R | A | -1.4782 | |
| 396 | A | A | -1.0320 | |
| 397 | E | A | -1.1683 | |
| 398 | W | A | -1.1565 | |
| 399 | V | A | 0.0000 | |
| 400 | A | A | -1.1450 | |
| 401 | E | A | -0.9071 | |
| 402 | L | A | -1.4718 | |
| 403 | A | A | -1.6754 | |
| 404 | A | A | -1.2434 | |
| 405 | K | A | -2.0532 | |
| 406 | G | A | -1.7179 | |
| 407 | M | A | -1.9582 | |
| 408 | K | A | -2.7139 | |
| 409 | Q | A | -2.8927 | |
| 410 | G | A | -2.5714 | |
| 411 | A | A | -2.5537 | |
| 412 | A | A | 0.0000 | |
| 413 | R | A | -3.4735 | |
| 414 | E | A | -3.7791 | |
| 415 | R | A | -3.6231 | |
| 416 | V | A | 0.0000 | |
| 417 | D | A | -2.8420 | |
| 418 | N | A | -2.4990 | |
| 419 | A | A | -1.6424 | |
| 420 | I | A | -1.3926 | |
| 421 | K | A | -2.0440 | |
| 422 | T | A | -1.0994 | |
| 423 | G | A | -0.9444 | |
| 424 | G | A | 0.0000 | |
| 425 | L | A | 0.0000 | |
| 426 | V | A | -0.2931 | |
| 427 | P | A | -0.2948 | |
| 428 | I | A | -0.4720 | |
| 429 | E | A | -1.6010 | |
| 430 | P | A | -1.4052 | |
| 431 | R | A | -1.4307 | |
| 432 | Y | A | 0.0000 | |
| 433 | T | A | 0.0000 | |
| 434 | T | A | 0.0000 | |
| 435 | Q | A | -1.0531 | |
| 436 | T | A | -1.1143 | |
| 437 | A | A | -1.3005 | |
| 438 | L | A | -1.7392 | |
| 439 | E | A | -2.8094 | |
| 440 | R | A | -2.4349 | |
| 441 | E | A | 0.0000 | |
| 442 | K | A | -2.5900 | |
| 443 | R | A | -2.3151 | |
| 444 | I | A | 0.0000 | |
| 445 | L | A | -1.7304 | |
| 446 | Q | A | -2.0566 | |
| 447 | I | A | 0.0000 | |
| 448 | E | A | 0.0000 | |
| 449 | R | A | -3.0620 | |
| 450 | D | A | -2.9731 | |
| 451 | G | A | 0.0000 | |
| 452 | R | A | -2.1442 | |
| 453 | G | A | -1.2767 | |
| 454 | A | A | -0.9361 | |
| 455 | V | A | -0.1414 | |
| 456 | A | A | -0.0051 | |
| 457 | P | A | -0.1135 | |
| 458 | V | A | 0.0000 | |
| 459 | I | A | 0.0000 | |
| 460 | A | A | -0.8478 | |
| 461 | A | A | -1.9224 | |
| 462 | E | A | -3.1891 | |
| 463 | A | A | -2.5908 | |
| 464 | A | A | 0.0000 | |
| 465 | R | A | -4.3724 | |
| 466 | E | A | -4.0579 | |
| 467 | R | A | -3.6908 | |
| 468 | L | A | 0.0000 | |
| 469 | A | A | -2.2000 | |
| 470 | S | A | -1.5930 | |
| 471 | T | A | -1.4149 | |
| 472 | N | A | -1.6311 | |
| 473 | L | A | 0.0000 | |
| 474 | N | A | -1.8545 | |
| 475 | Q | A | -2.5478 | |
| 476 | G | A | 0.0000 | |
| 477 | Q | A | 0.0000 | |
| 478 | R | A | -2.7175 | |
| 479 | E | A | -2.8877 | |
| 480 | A | A | 0.0000 | |
| 481 | A | A | 0.0000 | |
| 482 | E | A | -2.2897 | |
| 483 | L | A | 0.0000 | |
| 484 | I | A | 0.0000 | |
| 485 | V | A | 0.0000 | |
| 486 | S | A | -0.7217 | |
| 487 | A | A | -0.4768 | |
| 488 | A | A | -0.3550 | |
| 489 | N | A | -1.2661 | |
| 490 | R | A | -1.0058 | |
| 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 | F | A | -0.9073 | |
| 498 | A | A | 0.0000 | |
| 499 | G | A | -1.3600 | |
| 500 | T | A | 0.0000 | |
| 501 | G | A | -1.1070 | |
| 502 | K | A | -0.4505 | |
| 503 | S | A | -0.4522 | |
| 504 | H | A | -0.7218 | |
| 505 | M | A | 0.0000 | |
| 506 | L | A | 0.0000 | |
| 507 | D | A | -0.9715 | |
| 508 | T | A | -0.9185 | |
| 509 | A | A | 0.0000 | |
| 510 | K | A | -1.5632 | |
| 511 | Q | A | -2.1580 | |
| 512 | M | A | -1.8520 | |
| 513 | I | A | 0.0000 | |
| 514 | E | A | -2.9618 | |
| 515 | G | A | -2.3665 | |
| 516 | E | A | -2.8121 | |
| 517 | G | A | -2.2545 | |
| 518 | Y | A | 0.0000 | |
| 519 | H | A | -2.7556 | |
| 520 | V | A | 0.0000 | |
| 521 | R | A | -1.2408 | |
| 522 | A | A | 0.0000 | |
| 523 | L | A | 0.0000 | |
| 524 | A | A | 0.0000 | |
| 525 | P | A | 0.2464 | |
| 526 | Y | A | 0.2930 | |
| 527 | G | A | -0.5849 | |
| 528 | S | A | -0.5288 | |
| 529 | Q | A | -0.7225 | |
| 530 | V | A | 0.0000 | |
| 531 | K | A | -1.9626 | |
| 532 | A | A | -1.5530 | |
| 533 | L | A | 0.0000 | |
| 534 | R | A | -3.5723 | |
| 535 | E | A | -3.1568 | |
| 536 | L | A | -2.0784 | |
| 537 | N | A | -2.8184 | |
| 538 | V | A | 0.0000 | |
| 539 | E | A | -3.0040 | |
| 540 | A | A | 0.0000 | |
| 541 | N | A | -0.8326 | |
| 542 | T | A | -0.1923 | |
| 543 | L | A | 0.0000 | |
| 544 | A | A | -0.3275 | |
| 545 | S | A | -0.7569 | |
| 546 | F | A | 0.0000 | |
| 547 | L | A | -1.2475 | |
| 548 | R | A | -2.4421 | |
| 549 | A | A | -2.4519 | |
| 550 | K | A | -3.1963 | |
| 551 | D | A | -3.3081 | |
| 552 | K | A | -2.5136 | |
| 553 | N | A | -2.4345 | |
| 554 | I | A | -2.2041 | |
| 555 | D | A | -2.9677 | |
| 556 | S | A | -2.1098 | |
| 557 | R | A | -2.7491 | |
| 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 | 0.0000 | |
| 565 | A | A | 0.0000 | |
| 566 | G | A | -0.3175 | |
| 567 | V | A | 0.0000 | |
| 568 | V | A | 0.0000 | |
| 569 | P | A | 0.0000 | |
| 570 | T | A | 0.0000 | |
| 571 | R | A | -1.7448 | |
| 572 | L | A | -0.7819 | |
| 573 | M | A | 0.0000 | |
| 574 | E | A | -1.5680 | |
| 575 | Q | A | -1.1730 | |
| 576 | T | A | 0.0000 | |
| 577 | L | A | 0.0000 | |
| 578 | K | A | -1.2446 | |
| 579 | L | A | -1.0344 | |
| 580 | A | A | 0.0000 | |
| 581 | E | A | -1.7804 | |
| 582 | K | A | -2.2040 | |
| 583 | A | A | -2.0265 | |
| 584 | G | A | -1.6034 | |
| 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 | T | A | -0.2684 | |
| 594 | A | A | -0.1970 | |
| 595 | Q | A | 0.0000 | |
| 596 | T | A | 0.0000 | |
| 597 | K | A | 0.0325 | |
| 598 | A | A | 0.0000 | |
| 599 | I | A | 1.2845 | |
| 600 | E | A | -0.2257 | |
| 601 | A | A | -0.7385 | |
| 602 | G | A | 0.0000 | |
| 603 | R | A | -0.3483 | |
| 604 | P | A | 0.0000 | |
| 605 | F | A | 0.0000 | |
| 606 | D | A | -0.8059 | |
| 607 | Q | A | -0.8622 | |
| 608 | L | A | 0.0000 | |
| 609 | Q | A | -0.7494 | |
| 610 | A | A | -0.4004 | |
| 611 | A | A | -0.6894 | |
| 612 | G | A | -1.0161 | |
| 613 | M | A | 0.0000 | |
| 614 | Q | A | -1.2704 | |
| 615 | T | A | -0.9213 | |
| 616 | A | A | 0.0000 | |
| 617 | H | A | -1.5584 | |
| 618 | M | A | 0.0000 | |
| 619 | R | A | -2.9404 | |
| 620 | E | A | -2.9893 | |
| 621 | I | A | 0.0000 | |
| 622 | Q | A | -2.3589 | |
| 623 | R | A | -2.3563 | |
| 624 | Q | A | 0.0000 | |
| 625 | K | A | -2.5736 | |
| 626 | N | A | -1.6853 | |
| 627 | P | A | -1.2671 | |
| 628 | E | A | -1.7233 | |
| 629 | L | A | 0.0000 | |
| 630 | K | A | -1.7751 | |
| 631 | I | A | -0.3355 | |
| 632 | A | A | 0.0000 | |
| 633 | V | A | 0.0000 | |
| 634 | E | A | -1.4945 | |
| 635 | L | A | -0.7672 | |
| 636 | A | A | 0.0000 | |
| 637 | A | A | 0.0000 | |
| 638 | A | A | -0.8448 | |
| 639 | G | A | -1.4007 | |
| 640 | K | A | -1.8953 | |
| 641 | A | A | 0.0000 | |
| 642 | S | A | -1.2319 | |
| 643 | S | A | -1.3444 | |
| 644 | S | A | 0.0000 | |
| 645 | L | A | 0.0000 | |
| 646 | E | A | -2.7922 | |
| 647 | R | A | -2.5936 | |
| 648 | I | A | 0.0000 | |
| 649 | K | A | -3.1140 | |
| 650 | D | A | -2.6847 | |
| 651 | V | A | -1.8545 | |
| 652 | T | A | -1.7123 | |
| 653 | E | A | -2.7696 | |
| 654 | I | A | -2.4804 | |
| 655 | K | A | -3.1849 | |
| 656 | N | A | -2.8655 | |
| 657 | H | A | -1.9277 | |
| 658 | H | A | -1.9550 | |
| 659 | E | A | -2.6817 | |
| 660 | R | A | 0.0000 | |
| 661 | R | A | -1.3243 | |
| 662 | A | A | -1.5719 | |
| 663 | A | A | -1.1569 | |
| 664 | V | A | 0.0000 | |
| 665 | A | A | 0.0000 | |
| 666 | E | A | -1.6735 | |
| 667 | A | A | -0.8298 | |
| 668 | Y | A | 0.0000 | |
| 669 | I | A | -0.8703 | |
| 670 | A | A | -0.7333 | |
| 671 | L | A | -1.5237 | |
| 672 | K | A | -2.6668 | |
| 673 | P | A | -2.6977 | |
| 674 | D | A | -3.5969 | |
| 675 | E | A | -3.0593 | |
| 676 | R | A | -2.9005 | |
| 677 | D | A | -3.7487 | |
| 678 | R | A | -3.1772 | |
| 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 | -1.1072 | |
| 685 | T | A | -1.7938 | |
| 686 | N | A | -2.5563 | |
| 687 | E | A | -3.0951 | |
| 688 | A | A | 0.0000 | |
| 689 | R | A | 0.0000 | |
| 690 | R | A | -2.5495 | |
| 691 | E | A | -1.8615 | |
| 692 | I | A | 0.0000 | |
| 693 | N | A | 0.0000 | |
| 694 | Q | A | -1.5666 | |
| 695 | I | A | -1.2655 | |
| 696 | V | A | 0.0000 | |
| 697 | R | A | 0.0000 | |
| 698 | E | A | -2.0924 | |
| 699 | G | A | -1.4617 | |
| 700 | L | A | -0.6206 | |
| 701 | G | A | -1.1262 | |
| 702 | T | A | -0.9637 | |
| 703 | A | A | -1.3462 | |
| 704 | G | A | -1.7716 | |
| 705 | K | A | -1.8047 | |
| 706 | G | A | -1.0277 | |
| 707 | I | A | -1.3023 | |
| 708 | E | A | -2.9134 | |
| 709 | F | A | 0.0000 | |
| 710 | D | A | -3.7007 | |
| 711 | T | A | 0.0000 | |
| 712 | L | A | 0.0000 | |
| 713 | V | A | -0.8401 | |
| 714 | R | A | -1.7936 | |
| 715 | V | A | -1.3973 | |
| 716 | D | A | -2.0338 | |
| 717 | T | A | -1.3005 | |
| 718 | T | A | 0.0000 | |
| 719 | Q | A | -1.2944 | |
| 720 | A | A | 0.0000 | |
| 721 | E | A | -1.2816 | |
| 722 | R | A | -1.1749 | |
| 723 | R | A | -1.3254 | |
| 724 | H | A | -0.9775 | |
| 725 | S | A | 0.0000 | |
| 726 | K | A | -1.2738 | |
| 727 | N | A | -1.1616 | |
| 728 | Y | A | 0.0000 | |
| 729 | Q | A | -0.5500 | |
| 730 | V | A | 0.6956 | |
| 731 | G | A | -0.0340 | |
| 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 | E | A | -3.0640 | |
| 738 | R | A | -3.7144 | |
| 739 | D | A | -3.5371 | |
| 740 | Y | A | 0.0000 | |
| 741 | A | A | -1.5619 | |
| 742 | K | A | -1.9370 | |
| 743 | T | A | -1.4523 | |
| 744 | G | A | -1.9919 | |
| 745 | L | A | 0.0000 | |
| 746 | Q | A | -3.0998 | |
| 747 | R | A | -4.0323 | |
| 748 | G | A | -2.1576 | |
| 749 | E | A | -2.1494 | |
| 750 | L | A | 0.0000 | |
| 751 | Y | A | 0.0000 | |
| 752 | R | A | -1.0183 | |
| 753 | V | A | 0.0000 | |
| 754 | V | A | 0.1874 | |
| 755 | E | A | -0.2334 | |
| 756 | T | A | -0.4939 | |
| 757 | G | A | -0.9201 | |
| 758 | P | A | -0.7278 | |
| 759 | G | A | -0.9980 | |
| 760 | N | A | -1.0123 | |
| 761 | R | A | -1.3490 | |
| 762 | L | A | 0.0000 | |
| 763 | T | A | 0.0000 | |
| 764 | V | A | 0.0000 | |
| 765 | I | A | -1.4856 | |
| 766 | G | A | 0.0000 | |
| 767 | E | A | -2.3944 | |
| 768 | H | A | -2.2125 | |
| 769 | D | A | -2.4120 | |
| 770 | G | A | -2.3576 | |
| 771 | Q | A | -2.8230 | |
| 772 | R | A | -2.7353 | |
| 773 | I | A | -1.3979 | |
| 774 | Q | A | -1.5632 | |
| 775 | F | A | 0.0000 | |
| 776 | S | A | -0.7130 | |
| 777 | P | A | 0.0000 | |
| 778 | M | A | -0.2484 | |
| 779 | T | A | -0.2640 | |
| 780 | H | A | 0.0000 | |
| 781 | T | A | -1.3743 | |
| 782 | K | A | -2.7863 | |
| 783 | I | A | 0.0000 | |
| 784 | S | A | -1.1510 | |
| 785 | V | A | 0.0000 | |
| 786 | Y | A | 0.0000 | |
| 787 | Q | A | -1.1173 | |
| 788 | P | A | -1.8507 | |
| 789 | E | A | -2.5460 | |
| 790 | R | A | -3.4974 | |
| 791 | A | A | -2.3399 | |
| 792 | E | A | -1.9752 | |
| 793 | L | A | 0.0000 | |
| 794 | A | A | 0.0000 | |
| 795 | V | A | 1.7821 | |
| 796 | G | A | 0.7937 | |
| 797 | D | A | 0.0000 | |
| 798 | T | A | -0.6185 | |
| 799 | I | A | 0.0000 | |
| 800 | R | A | -0.9712 | |
| 801 | I | A | 0.0000 | |
| 802 | T | A | -1.1652 | |
| 803 | R | A | -1.7784 | |
| 804 | N | A | -2.8354 | |
| 805 | D | A | -3.1712 | |
| 806 | K | A | -3.5174 | |
| 807 | H | A | -2.6383 | |
| 808 | L | A | -2.2849 | |
| 809 | D | A | -3.1140 | |
| 810 | L | A | 0.0000 | |
| 811 | A | A | 0.0000 | |
| 812 | N | A | -1.4220 | |
| 813 | G | A | -0.8812 | |
| 814 | D | A | -1.2759 | |
| 815 | R | A | -1.3755 | |
| 816 | M | A | 0.0000 | |
| 817 | K | A | -1.1152 | |
| 818 | V | A | 0.0000 | |
| 819 | V | A | 1.2136 | |
| 820 | A | A | 0.2395 | |
| 821 | V | A | -1.0023 | |
| 822 | E | A | -3.2676 | |
| 823 | D | A | -4.0289 | |
| 824 | R | A | -4.3498 | |
| 825 | K | A | -3.4795 | |
| 826 | V | A | 0.0000 | |
| 827 | T | A | -0.9160 | |
| 828 | V | A | 0.0000 | |
| 829 | T | A | -2.2307 | |
| 830 | D | A | -3.0094 | |
| 831 | G | A | -2.5255 | |
| 832 | K | A | -2.9614 | |
| 833 | R | A | -2.6388 | |
| 834 | N | A | -2.6088 | |
| 835 | V | A | 0.0000 | |
| 836 | E | A | -2.1197 | |
| 837 | L | A | 0.0000 | |
| 838 | P | A | -2.4840 | |
| 839 | T | A | -3.2414 | |
| 840 | D | A | -3.3433 | |
| 841 | K | A | -2.5804 | |
| 842 | P | A | -2.0074 | |
| 843 | L | A | 0.0000 | |
| 844 | H | A | -1.0795 | |
| 845 | V | A | 0.0000 | |
| 846 | D | A | -0.6916 | |
| 847 | H | A | -0.9079 | |
| 848 | A | A | 0.0000 | |
| 849 | Y | A | 0.0000 | |
| 850 | A | A | 0.0000 | |
| 851 | T | A | 0.0000 | |
| 852 | T | A | -1.0457 | |
| 853 | V | A | 0.0000 | |
| 854 | H | A | -0.9967 | |
| 855 | S | A | -0.6982 | |
| 856 | S | A | 0.0000 | |
| 857 | Q | A | -0.6048 | |
| 858 | G | A | -0.4719 | |
| 859 | L | A | 0.0315 | |
| 860 | T | A | -0.6006 | |
| 861 | S | A | -1.1254 | |
| 862 | D | A | -1.3950 | |
| 863 | R | A | -1.0342 | |
| 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 | -1.6659 | |
| 870 | A | A | 0.0000 | |
| 871 | E | A | -2.4188 | |
| 872 | S | A | -1.8117 | |
| 873 | R | A | -2.6187 | |
| 874 | T | A | -1.5159 | |
| 875 | T | A | 0.0000 | |
| 876 | A | A | 0.0000 | |
| 877 | K | A | -1.6556 | |
| 878 | D | A | -1.0776 | |
| 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 | -1.6194 | |
| 889 | F | A | -0.4827 | |
| 890 | E | A | -1.1156 | |
| 891 | A | A | 0.0000 | |
| 892 | R | A | -1.2860 | |
| 893 | V | A | 0.0000 | |
| 894 | F | A | 0.0000 | |
| 895 | T | A | 0.0000 | |
| 896 | N | A | 0.0000 | |
| 897 | D | A | -2.6177 | |
| 898 | R | A | -2.6462 | |
| 899 | G | A | -2.1070 | |
| 900 | K | A | -2.6060 | |
| 901 | L | A | 0.0000 | |
| 902 | P | A | -1.4643 | |
| 903 | A | A | -1.0460 | |
| 904 | A | A | 0.0000 | |
| 905 | I | A | 0.0000 | |
| 906 | A | A | -1.3366 | |
| 907 | R | A | -2.0167 | |
| 908 | E | A | -2.3424 | |
| 909 | N | A | -1.0444 | |
| 910 | I | A | 0.7678 | |
| 911 | K | A | 0.3544 | |
| 912 | S | A | -0.2020 | |
| 913 | A | A | 0.0000 | |
| 914 | A | A | 0.0000 | |
| 915 | H | A | -1.8918 | |
| 916 | D | A | -2.1622 | |
| 917 | L | A | -1.5521 | |
| 918 | A | A | -1.9479 | |
| 919 | R | A | -3.1795 | |
| 920 | D | A | -3.0295 | |
| 921 | R | A | -3.2691 | |
| 922 | G | A | -2.4500 | |
| 923 | G | A | -2.7475 | |
| 924 | R | A | -2.8062 | |
| 925 | S | A | -2.3278 | |
| 926 | A | A | -2.3198 | |
| 927 | A | A | -2.7908 | |
| 928 | A | A | -3.1769 | |
| 929 | E | A | -4.6745 | |
| 930 | R | A | -5.1291 | |
| 931 | Q | A | -5.0655 | |
| 932 | R | A | -5.6488 | |
| 933 | E | A | -6.2079 | |
| 934 | Q | A | -5.7494 | |
| 935 | Q | A | -5.5415 | |
| 936 | R | A | -6.1381 | |
| 937 | E | A | -6.0085 | |
| 938 | A | A | -4.8788 | |
| 939 | E | A | -5.7830 | |
| 940 | R | A | -5.6940 | |
| 941 | N | A | -5.0577 | |
| 942 | R | A | -5.2495 | |
| 943 | Q | A | -4.4520 | |
| 944 | T | A | -3.2115 | |
| 945 | Q | A | -3.4821 | |
| 946 | Q | A | -3.4243 | |
| 947 | P | A | -2.3346 | |
| 948 | A | A | -2.4467 | |
| 949 | H | A | -3.2356 | |
| 950 | D | A | -4.2710 | |
| 951 | R | A | -4.3005 | |
| 952 | Q | A | -4.1368 | |
| 953 | K | A | -4.5134 | |
| 954 | A | A | -3.5251 | |
| 955 | A | A | -3.5371 | |
| 956 | R | A | -4.7480 | |
| 957 | E | A | -4.2197 | |
| 958 | A | A | -3.1271 | |
| 959 | E | A | -3.7928 | |
| 960 | R | A | -4.1527 | |
| 961 | G | A | -2.6595 | |
| 962 | M | A | -1.8296 | |
| 963 | E | A | -3.0205 | |
| 964 | A | A | -2.0062 | |
| 965 | G | A | -1.8931 | |
| 966 | R | A | -2.3405 |
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 | -1.3092 | 3.0931 | View | CSV | PDB |
| 4.5 | -1.3879 | 3.0965 | View | CSV | PDB |
| 5.0 | -1.487 | 3.1068 | View | CSV | PDB |
| 5.5 | -1.5892 | 3.1356 | View | CSV | PDB |
| 6.0 | -1.6754 | 3.2023 | View | CSV | PDB |
| 6.5 | -1.7315 | 3.3135 | View | CSV | PDB |
| 7.0 | -1.7542 | 3.4401 | View | CSV | PDB |
| 7.5 | -1.7509 | 3.5452 | View | CSV | PDB |
| 8.0 | -1.7315 | 3.6227 | View | CSV | PDB |
| 8.5 | -1.701 | 3.6846 | View | CSV | PDB |
| 9.0 | -1.6605 | 3.7399 | 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