| Chain sequence(s) | MPPPSDIVKVAIEWPGAYPKLMEIDQKKPLSAIIKEVCDGWSLANHEYFALQHADSSNFYITEKNRNEIKNGTILRLTTSPAQNAQQLHERIQSSSMDAKLEALKDLASLSRDVTFAQEFINLDGISLLTQMVESGTERYQKLQKIMKPCFGDMLSFTLTAFVELMDHGIVSWDTFSVAFIKKIASFVNKSAIDISILQRSLAILESMVLNSHDLYQKVAQEITIGQLIPHLQGTDQEIQTYTIAVINALFLKAPDERRQEMANILAQKQLRYIILTHVIRAQRAINNEMAHQLYVLQVLTFNLLEDRMMTKMDPQDQAQRDIIFELRRIAFDAESEPNNSSGSMEKRKSMYTRDYKKLGFINHVNPAMDFTQTPPGMLALDNMLYFAKHHQDAYIRIVLENSSREDKHECPFGRSSIELTKMLCEILKVGELPSETCNDFHPMFFTHDRSFEEFFCICIQLLNKTWKEMRATSEDFNKVMQVVKEQVMRALTTKPSSLDQFKSKLQNLSYTEILKIRQSERMNQEDFQSRPILELKEKIQPEILELIKQQRLNRLVEGTCFRKLNARRRQDKFWYCRLSPNHKVLHYGDLEESPQGEVPHDSLQDKLPVADIKAVVTGKDCPHMKEKGALKQNKEVLELAFSILYDSNCQLNFIAPDKHEYCIWTDGLNALLGKDMMSDLTRNDLDTLLSMEIKLRLLDLENIQIPDAPPPIPKEPSNYDFVYDCN input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| 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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:32:58)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/51de47f469a96b/tmp/folded.pdb (00:32:58)
[INFO] Main: Simulation completed successfully. (00:48:57)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 0.8301 | |
| 2 | P | A | 0.0422 | |
| 3 | P | A | -0.2918 | |
| 4 | P | A | -0.4906 | |
| 5 | S | A | -0.6803 | |
| 6 | D | A | -1.8470 | |
| 7 | I | A | -1.6409 | |
| 8 | V | A | 0.0000 | |
| 9 | K | A | -2.1389 | |
| 10 | V | A | 0.0000 | |
| 11 | A | A | -0.1851 | |
| 12 | I | A | 0.0000 | |
| 13 | E | A | -0.5255 | |
| 14 | W | A | -0.3523 | |
| 15 | P | A | -0.4187 | |
| 16 | G | A | -0.3548 | |
| 17 | A | A | 0.1609 | |
| 18 | Y | A | 0.9853 | |
| 19 | P | A | 0.2133 | |
| 20 | K | A | -0.0833 | |
| 21 | L | A | 0.6639 | |
| 22 | M | A | -0.7932 | |
| 23 | E | A | -2.1666 | |
| 24 | I | A | 0.0000 | |
| 25 | D | A | -2.0320 | |
| 26 | Q | A | -2.3964 | |
| 27 | K | A | -2.8334 | |
| 28 | K | A | -2.5794 | |
| 29 | P | A | -1.8793 | |
| 30 | L | A | 0.0000 | |
| 31 | S | A | -1.6780 | |
| 32 | A | A | -1.5286 | |
| 33 | I | A | 0.0000 | |
| 34 | I | A | 0.0000 | |
| 35 | K | A | -3.3971 | |
| 36 | E | A | -3.2313 | |
| 37 | V | A | 0.0000 | |
| 38 | C | A | 0.0000 | |
| 39 | D | A | -3.0507 | |
| 40 | G | A | -1.9075 | |
| 41 | W | A | -0.7005 | |
| 42 | S | A | -1.2431 | |
| 43 | L | A | -0.7673 | |
| 44 | A | A | -0.9785 | |
| 45 | N | A | -1.7593 | |
| 46 | H | A | -2.1900 | |
| 47 | E | A | -2.0355 | |
| 48 | Y | A | -0.1865 | |
| 49 | F | A | -0.3548 | |
| 50 | A | A | 0.0000 | |
| 51 | L | A | 0.0000 | |
| 52 | Q | A | 0.0000 | |
| 53 | H | A | -0.5873 | |
| 54 | A | A | -0.9097 | |
| 55 | D | A | -1.7903 | |
| 56 | S | A | -1.1325 | |
| 57 | S | A | -0.7408 | |
| 58 | N | A | -0.7811 | |
| 59 | F | A | 0.4238 | |
| 60 | Y | A | 0.0000 | |
| 61 | I | A | 0.0000 | |
| 62 | T | A | -1.5725 | |
| 63 | E | A | -2.8545 | |
| 64 | K | A | -3.1733 | |
| 65 | N | A | -2.5510 | |
| 66 | R | A | 0.0000 | |
| 67 | N | A | -3.4579 | |
| 68 | E | A | -3.2125 | |
| 69 | I | A | 0.0000 | |
| 70 | K | A | -3.1987 | |
| 71 | N | A | -2.7371 | |
| 72 | G | A | -1.3519 | |
| 73 | T | A | -1.2260 | |
| 74 | I | A | -0.0105 | |
| 75 | L | A | 0.0000 | |
| 76 | R | A | -0.7395 | |
| 77 | L | A | 0.0000 | |
| 78 | T | A | 0.0000 | |
| 79 | T | A | -0.2168 | |
| 80 | S | A | -0.2325 | |
| 81 | P | A | -0.2216 | |
| 82 | A | A | -0.8912 | |
| 83 | Q | A | -1.0526 | |
| 84 | N | A | -1.2082 | |
| 85 | A | A | 0.0000 | |
| 86 | Q | A | -1.9118 | |
| 87 | Q | A | -2.3502 | |
| 88 | L | A | 0.0000 | |
| 89 | H | A | -2.2307 | |
| 90 | E | A | -3.1802 | |
| 91 | R | A | -2.8723 | |
| 92 | I | A | 0.0000 | |
| 93 | Q | A | -2.1539 | |
| 94 | S | A | -1.7065 | |
| 95 | S | A | -0.8636 | |
| 96 | S | A | -0.9524 | |
| 97 | M | A | -1.1766 | |
| 98 | D | A | -2.2151 | |
| 99 | A | A | -1.7567 | |
| 100 | K | A | -2.2568 | |
| 101 | L | A | -1.9997 | |
| 102 | E | A | -2.9261 | |
| 103 | A | A | 0.0000 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -2.6661 | |
| 106 | D | A | -2.5882 | |
| 107 | L | A | 0.0000 | |
| 108 | A | A | 0.0000 | |
| 109 | S | A | -1.1038 | |
| 110 | L | A | -0.4592 | |
| 111 | S | A | 0.0000 | |
| 112 | R | A | -0.3780 | |
| 113 | D | A | 0.0000 | |
| 114 | V | A | 1.2707 | |
| 115 | T | A | 0.5876 | |
| 116 | F | A | 0.0000 | |
| 117 | A | A | 0.0000 | |
| 118 | Q | A | -0.3958 | |
| 119 | E | A | -1.1709 | |
| 120 | F | A | 0.0000 | |
| 121 | I | A | -1.0435 | |
| 122 | N | A | -1.8592 | |
| 123 | L | A | -1.1970 | |
| 124 | D | A | -1.9586 | |
| 125 | G | A | 0.0000 | |
| 126 | I | A | 0.0000 | |
| 127 | S | A | -0.8089 | |
| 128 | L | A | -0.7925 | |
| 129 | L | A | 0.0000 | |
| 130 | T | A | -0.6419 | |
| 131 | Q | A | -1.2107 | |
| 132 | M | A | -0.6137 | |
| 133 | V | A | 0.0000 | |
| 134 | E | A | -1.4103 | |
| 135 | S | A | -1.4620 | |
| 136 | G | A | 0.0000 | |
| 137 | T | A | -2.0332 | |
| 138 | E | A | -3.3449 | |
| 139 | R | A | -3.3504 | |
| 140 | Y | A | -2.5693 | |
| 141 | Q | A | -3.4064 | |
| 142 | K | A | -2.9305 | |
| 143 | L | A | -1.4815 | |
| 144 | Q | A | -1.9566 | |
| 145 | K | A | -1.6495 | |
| 146 | I | A | 0.6884 | |
| 147 | M | A | -0.1568 | |
| 148 | K | A | -1.7428 | |
| 149 | P | A | -1.1985 | |
| 150 | C | A | -0.6375 | |
| 151 | F | A | -0.5812 | |
| 152 | G | A | -0.9853 | |
| 153 | D | A | -1.5879 | |
| 154 | M | A | 0.0000 | |
| 155 | L | A | 0.0000 | |
| 156 | S | A | 0.0000 | |
| 157 | F | A | -0.7703 | |
| 158 | T | A | 0.0000 | |
| 159 | L | A | 0.0000 | |
| 160 | T | A | -0.3025 | |
| 161 | A | A | 0.0000 | |
| 162 | F | A | 0.0000 | |
| 163 | V | A | -0.6355 | |
| 164 | E | A | -1.0424 | |
| 165 | L | A | 0.0000 | |
| 166 | M | A | 0.0000 | |
| 167 | D | A | -1.8914 | |
| 168 | H | A | -0.8829 | |
| 169 | G | A | -0.6563 | |
| 170 | I | A | 0.3187 | |
| 171 | V | A | -0.1669 | |
| 172 | S | A | -0.7549 | |
| 173 | W | A | -1.2001 | |
| 174 | D | A | -2.4623 | |
| 175 | T | A | -0.7622 | |
| 176 | F | A | 0.0000 | |
| 177 | S | A | 0.2184 | |
| 178 | V | A | 1.2252 | |
| 179 | A | A | 0.1838 | |
| 180 | F | A | 0.0000 | |
| 181 | I | A | 0.0000 | |
| 182 | K | A | -1.2391 | |
| 183 | K | A | -0.8815 | |
| 184 | I | A | 0.0000 | |
| 185 | A | A | 0.0000 | |
| 186 | S | A | -1.4530 | |
| 187 | F | A | 0.0000 | |
| 188 | V | A | 0.0000 | |
| 189 | N | A | -2.3426 | |
| 190 | K | A | -2.3836 | |
| 191 | S | A | -1.3938 | |
| 192 | A | A | -0.6344 | |
| 193 | I | A | -0.6167 | |
| 194 | D | A | -1.0689 | |
| 195 | I | A | 0.3720 | |
| 196 | S | A | -0.2523 | |
| 197 | I | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | Q | A | -0.4274 | |
| 200 | R | A | -0.2256 | |
| 201 | S | A | 0.0000 | |
| 202 | L | A | 0.0000 | |
| 203 | A | A | 0.0000 | |
| 204 | I | A | 0.0000 | |
| 205 | L | A | 0.0000 | |
| 206 | E | A | -0.3030 | |
| 207 | S | A | -0.4894 | |
| 208 | M | A | 0.0000 | |
| 209 | V | A | 0.0000 | |
| 210 | L | A | -0.2842 | |
| 211 | N | A | -1.7897 | |
| 212 | S | A | -2.2207 | |
| 213 | H | A | -2.7351 | |
| 214 | D | A | -3.2490 | |
| 215 | L | A | 0.0000 | |
| 216 | Y | A | 0.0000 | |
| 217 | Q | A | -2.7161 | |
| 218 | K | A | -1.9817 | |
| 219 | V | A | 0.0000 | |
| 220 | A | A | -1.3166 | |
| 221 | Q | A | -2.0919 | |
| 222 | E | A | -1.7938 | |
| 223 | I | A | 0.0000 | |
| 224 | T | A | -0.8096 | |
| 225 | I | A | 0.0000 | |
| 226 | G | A | -0.7998 | |
| 227 | Q | A | -1.2288 | |
| 228 | L | A | 0.0000 | |
| 229 | I | A | -0.4508 | |
| 230 | P | A | -0.8060 | |
| 231 | H | A | -0.7831 | |
| 232 | L | A | 0.0000 | |
| 233 | Q | A | -1.0459 | |
| 234 | G | A | -0.9411 | |
| 235 | T | A | -1.1744 | |
| 236 | D | A | -1.3328 | |
| 237 | Q | A | -1.6547 | |
| 238 | E | A | -2.0839 | |
| 239 | I | A | 0.0000 | |
| 240 | Q | A | 0.0000 | |
| 241 | T | A | 0.0000 | |
| 242 | Y | A | -0.5006 | |
| 243 | T | A | 0.0000 | |
| 244 | I | A | 0.0000 | |
| 245 | A | A | 0.0000 | |
| 246 | V | A | 0.0000 | |
| 247 | I | A | 0.0000 | |
| 248 | N | A | 0.0000 | |
| 249 | A | A | 0.0000 | |
| 250 | L | A | 0.0000 | |
| 251 | F | A | 0.0000 | |
| 252 | L | A | 0.3985 | |
| 253 | K | A | -1.1264 | |
| 254 | A | A | -1.7502 | |
| 255 | P | A | -2.2454 | |
| 256 | D | A | -3.4561 | |
| 257 | E | A | -3.5342 | |
| 258 | R | A | -3.2130 | |
| 259 | R | A | -3.0417 | |
| 260 | Q | A | -3.1395 | |
| 261 | E | A | -2.9695 | |
| 262 | M | A | 0.0000 | |
| 263 | A | A | -1.5511 | |
| 264 | N | A | -2.3260 | |
| 265 | I | A | -1.4618 | |
| 266 | L | A | 0.0000 | |
| 267 | A | A | -2.2512 | |
| 268 | Q | A | -2.0774 | |
| 269 | K | A | -2.4908 | |
| 270 | Q | A | -1.3943 | |
| 271 | L | A | 0.0000 | |
| 272 | R | A | -0.8962 | |
| 273 | Y | A | 0.1935 | |
| 274 | I | A | 0.0000 | |
| 275 | I | A | 0.0000 | |
| 276 | L | A | 0.0147 | |
| 277 | T | A | -0.4494 | |
| 278 | H | A | -0.9749 | |
| 279 | V | A | 0.0000 | |
| 280 | I | A | -0.4787 | |
| 281 | R | A | -1.6392 | |
| 282 | A | A | -1.3972 | |
| 283 | Q | A | -1.7862 | |
| 284 | R | A | -1.3932 | |
| 285 | A | A | -0.7202 | |
| 286 | I | A | -0.7839 | |
| 287 | N | A | -1.9452 | |
| 288 | N | A | -2.6805 | |
| 289 | E | A | -2.7382 | |
| 290 | M | A | 0.0000 | |
| 291 | A | A | -1.6915 | |
| 292 | H | A | -2.0810 | |
| 293 | Q | A | -1.1764 | |
| 294 | L | A | 0.0000 | |
| 295 | Y | A | -1.0583 | |
| 296 | V | A | 0.0000 | |
| 297 | L | A | 0.0000 | |
| 298 | Q | A | 0.0000 | |
| 299 | V | A | 0.0000 | |
| 300 | L | A | 0.0000 | |
| 301 | T | A | 0.0518 | |
| 302 | F | A | 0.0000 | |
| 303 | N | A | -0.9163 | |
| 304 | L | A | -0.6176 | |
| 305 | L | A | -0.6416 | |
| 306 | E | A | -1.5931 | |
| 307 | D | A | -2.2486 | |
| 308 | R | A | -1.7229 | |
| 309 | M | A | 0.0000 | |
| 310 | M | A | -0.9158 | |
| 311 | T | A | -1.5793 | |
| 312 | K | A | -2.2547 | |
| 313 | M | A | 0.0000 | |
| 314 | D | A | -1.8571 | |
| 315 | P | A | -1.5819 | |
| 316 | Q | A | -2.1250 | |
| 317 | D | A | -2.2684 | |
| 318 | Q | A | -2.4190 | |
| 319 | A | A | -1.4605 | |
| 320 | Q | A | -1.5190 | |
| 321 | R | A | -1.9797 | |
| 322 | D | A | -1.5347 | |
| 323 | I | A | -0.5761 | |
| 324 | I | A | 0.0000 | |
| 325 | F | A | -0.0340 | |
| 326 | E | A | -0.6541 | |
| 327 | L | A | 0.0000 | |
| 328 | R | A | 0.0000 | |
| 329 | R | A | -1.0398 | |
| 330 | I | A | 0.0000 | |
| 331 | A | A | 0.0000 | |
| 332 | F | A | -0.6424 | |
| 333 | D | A | -1.7170 | |
| 334 | A | A | -1.4401 | |
| 335 | E | A | -2.5852 | |
| 336 | S | A | -2.7315 | |
| 337 | E | A | -3.3021 | |
| 338 | P | A | -2.5126 | |
| 339 | N | A | -2.7228 | |
| 340 | N | A | -2.6227 | |
| 341 | S | A | -1.7552 | |
| 342 | S | A | -1.2691 | |
| 343 | G | A | -1.5828 | |
| 344 | S | A | -1.3835 | |
| 345 | M | A | -1.3042 | |
| 346 | E | A | -3.1290 | |
| 347 | K | A | -3.3230 | |
| 348 | R | A | -3.1103 | |
| 349 | K | A | -2.9802 | |
| 350 | S | A | -2.1931 | |
| 351 | M | A | -1.9925 | |
| 352 | Y | A | -1.3418 | |
| 353 | T | A | -1.4058 | |
| 354 | R | A | -2.5830 | |
| 355 | D | A | 0.0000 | |
| 356 | Y | A | -0.9571 | |
| 357 | K | A | -2.1717 | |
| 358 | K | A | -2.2124 | |
| 359 | L | A | 0.0000 | |
| 360 | G | A | -0.8514 | |
| 361 | F | A | 0.0000 | |
| 362 | I | A | 1.4275 | |
| 363 | N | A | 0.5125 | |
| 364 | H | A | -0.1962 | |
| 365 | V | A | 0.9561 | |
| 366 | N | A | 0.6893 | |
| 367 | P | A | 0.0000 | |
| 368 | A | A | 0.0000 | |
| 369 | M | A | 0.2174 | |
| 370 | D | A | 0.0000 | |
| 371 | F | A | 0.0000 | |
| 372 | T | A | -1.1662 | |
| 373 | Q | A | -1.4680 | |
| 374 | T | A | -1.0033 | |
| 375 | P | A | -1.0673 | |
| 376 | P | A | 0.0000 | |
| 377 | G | A | 0.0000 | |
| 378 | M | A | 0.0000 | |
| 379 | L | A | 0.0000 | |
| 380 | A | A | 0.0000 | |
| 381 | L | A | 0.0000 | |
| 382 | D | A | -0.2880 | |
| 383 | N | A | 0.0000 | |
| 384 | M | A | 0.0000 | |
| 385 | L | A | -0.3491 | |
| 386 | Y | A | -0.9162 | |
| 387 | F | A | 0.0000 | |
| 388 | A | A | 0.0000 | |
| 389 | K | A | -2.2252 | |
| 390 | H | A | -2.1481 | |
| 391 | H | A | -1.9022 | |
| 392 | Q | A | -2.5277 | |
| 393 | D | A | -2.8779 | |
| 394 | A | A | -1.8912 | |
| 395 | Y | A | 0.0000 | |
| 396 | I | A | -1.2505 | |
| 397 | R | A | -2.2661 | |
| 398 | I | A | 0.0000 | |
| 399 | V | A | 0.0000 | |
| 400 | L | A | -0.5239 | |
| 401 | E | A | -1.1166 | |
| 402 | N | A | 0.0000 | |
| 403 | S | A | -1.4915 | |
| 404 | S | A | -1.3786 | |
| 405 | R | A | -2.7867 | |
| 406 | E | A | -3.6235 | |
| 407 | D | A | -3.8832 | |
| 408 | K | A | -3.5468 | |
| 409 | H | A | -3.3020 | |
| 410 | E | A | -2.9269 | |
| 411 | C | A | 0.0000 | |
| 412 | P | A | -0.6740 | |
| 413 | F | A | 0.0000 | |
| 414 | G | A | 0.0000 | |
| 415 | R | A | -0.5089 | |
| 416 | S | A | 0.0000 | |
| 417 | S | A | 0.0000 | |
| 418 | I | A | -0.7927 | |
| 419 | E | A | -1.4474 | |
| 420 | L | A | 0.0000 | |
| 421 | T | A | 0.0000 | |
| 422 | K | A | -1.3317 | |
| 423 | M | A | 0.0000 | |
| 424 | L | A | 0.0000 | |
| 425 | C | A | 0.0000 | |
| 426 | E | A | -2.7039 | |
| 427 | I | A | -1.2090 | |
| 428 | L | A | 0.0000 | |
| 429 | K | A | -2.6934 | |
| 430 | V | A | 0.0000 | |
| 431 | G | A | -1.7355 | |
| 432 | E | A | -2.0091 | |
| 433 | L | A | 0.1482 | |
| 434 | P | A | -0.4748 | |
| 435 | S | A | -0.9483 | |
| 436 | E | A | -1.7966 | |
| 437 | T | A | -1.6384 | |
| 438 | C | A | -1.5999 | |
| 439 | N | A | -2.5078 | |
| 440 | D | A | -2.4680 | |
| 441 | F | A | 0.0000 | |
| 442 | H | A | -1.1369 | |
| 443 | P | A | 0.0000 | |
| 444 | M | A | 0.0000 | |
| 445 | F | A | 0.0000 | |
| 446 | F | A | 0.0000 | |
| 447 | T | A | -0.8252 | |
| 448 | H | A | -2.0183 | |
| 449 | D | A | -3.4061 | |
| 450 | R | A | -2.5763 | |
| 451 | S | A | 0.0000 | |
| 452 | F | A | 0.0000 | |
| 453 | E | A | 0.0000 | |
| 454 | E | A | -1.0444 | |
| 455 | F | A | 0.0000 | |
| 456 | F | A | 0.0000 | |
| 457 | C | A | 0.0000 | |
| 458 | I | A | 0.0000 | |
| 459 | C | A | 0.0000 | |
| 460 | I | A | 0.0000 | |
| 461 | Q | A | -0.8252 | |
| 462 | L | A | 0.0000 | |
| 463 | L | A | 0.0000 | |
| 464 | N | A | 0.0000 | |
| 465 | K | A | -1.7321 | |
| 466 | T | A | 0.0000 | |
| 467 | W | A | 0.0000 | |
| 468 | K | A | -2.1690 | |
| 469 | E | A | -1.6705 | |
| 470 | M | A | -1.6254 | |
| 471 | R | A | -2.5637 | |
| 472 | A | A | 0.0000 | |
| 473 | T | A | -2.2808 | |
| 474 | S | A | -1.9118 | |
| 475 | E | A | -2.5815 | |
| 476 | D | A | -2.4584 | |
| 477 | F | A | 0.0000 | |
| 478 | N | A | -2.7928 | |
| 479 | K | A | -2.7797 | |
| 480 | V | A | 0.0000 | |
| 481 | M | A | 0.0000 | |
| 482 | Q | A | -1.9264 | |
| 483 | V | A | 0.0000 | |
| 484 | V | A | 0.0000 | |
| 485 | K | A | -1.0505 | |
| 486 | E | A | 0.0000 | |
| 487 | Q | A | 0.0000 | |
| 488 | V | A | 0.0000 | |
| 489 | M | A | 0.0945 | |
| 490 | R | A | -0.5901 | |
| 491 | A | A | 0.0000 | |
| 492 | L | A | 0.0000 | |
| 493 | T | A | -0.8856 | |
| 494 | T | A | -1.1201 | |
| 495 | K | A | -2.1174 | |
| 496 | P | A | 0.0000 | |
| 497 | S | A | -1.1217 | |
| 498 | S | A | -1.3559 | |
| 499 | L | A | 0.0000 | |
| 500 | D | A | -2.6628 | |
| 501 | Q | A | -2.5282 | |
| 502 | F | A | 0.0000 | |
| 503 | K | A | -2.6719 | |
| 504 | S | A | -2.3289 | |
| 505 | K | A | -2.2644 | |
| 506 | L | A | 0.0000 | |
| 507 | Q | A | -2.4295 | |
| 508 | N | A | -2.3076 | |
| 509 | L | A | -1.1920 | |
| 510 | S | A | -1.2299 | |
| 511 | Y | A | -0.5308 | |
| 512 | T | A | -0.7788 | |
| 513 | E | A | -1.6277 | |
| 514 | I | A | 0.0000 | |
| 515 | L | A | -0.6032 | |
| 516 | K | A | -2.2531 | |
| 517 | I | A | -1.3273 | |
| 518 | R | A | -1.9048 | |
| 519 | Q | A | -2.3874 | |
| 520 | S | A | -2.0494 | |
| 521 | E | A | -2.6574 | |
| 522 | R | A | -3.4242 | |
| 523 | M | A | -1.9929 | |
| 524 | N | A | -3.0760 | |
| 525 | Q | A | -3.6649 | |
| 526 | E | A | -4.2596 | |
| 527 | D | A | -3.4265 | |
| 528 | F | A | -1.8661 | |
| 529 | Q | A | -2.0599 | |
| 530 | S | A | -2.3130 | |
| 531 | R | A | -2.7293 | |
| 532 | P | A | -1.7811 | |
| 533 | I | A | 0.0000 | |
| 534 | L | A | -1.5065 | |
| 535 | E | A | -2.2003 | |
| 536 | L | A | -1.6297 | |
| 537 | K | A | -1.9613 | |
| 538 | E | A | -3.0092 | |
| 539 | K | A | -3.1037 | |
| 540 | I | A | -2.1076 | |
| 541 | Q | A | -2.3652 | |
| 542 | P | A | -2.1962 | |
| 543 | E | A | -2.5428 | |
| 544 | I | A | 0.0000 | |
| 545 | L | A | -1.6106 | |
| 546 | E | A | -2.4308 | |
| 547 | L | A | -0.8312 | |
| 548 | I | A | 0.0000 | |
| 549 | K | A | -2.0923 | |
| 550 | Q | A | -2.2024 | |
| 551 | Q | A | -1.8706 | |
| 552 | R | A | 0.0000 | |
| 553 | L | A | 0.0000 | |
| 554 | N | A | -2.3774 | |
| 555 | R | A | -1.8178 | |
| 556 | L | A | 0.0000 | |
| 557 | V | A | -1.4469 | |
| 558 | E | A | -1.8709 | |
| 559 | G | A | -1.1114 | |
| 560 | T | A | 0.0000 | |
| 561 | C | A | -0.6101 | |
| 562 | F | A | 0.0000 | |
| 563 | R | A | -2.5815 | |
| 564 | K | A | -2.5460 | |
| 565 | L | A | -0.9438 | |
| 566 | N | A | -2.8196 | |
| 567 | A | A | -1.8916 | |
| 568 | R | A | -3.4268 | |
| 569 | R | A | -4.6920 | |
| 570 | R | A | -4.4613 | |
| 571 | Q | A | -4.3219 | |
| 572 | D | A | -4.6756 | |
| 573 | K | A | -4.5809 | |
| 574 | F | A | -2.6441 | |
| 575 | W | A | 0.0000 | |
| 576 | Y | A | 0.0000 | |
| 577 | C | A | 0.0000 | |
| 578 | R | A | 0.0000 | |
| 579 | L | A | 0.0000 | |
| 580 | S | A | 0.0000 | |
| 581 | P | A | -1.5560 | |
| 582 | N | A | -2.0523 | |
| 583 | H | A | -1.9069 | |
| 584 | K | A | -2.3462 | |
| 585 | V | A | 0.0000 | |
| 586 | L | A | 0.0000 | |
| 587 | H | A | 0.0000 | |
| 588 | Y | A | 0.0000 | |
| 589 | G | A | -2.0773 | |
| 590 | D | A | -3.1417 | |
| 591 | L | A | -2.4662 | |
| 592 | E | A | -3.4578 | |
| 593 | E | A | -3.4498 | |
| 594 | S | A | -1.8363 | |
| 595 | P | A | -1.8670 | |
| 596 | Q | A | -2.1082 | |
| 597 | G | A | -2.0998 | |
| 598 | E | A | -2.5854 | |
| 599 | V | A | 0.0000 | |
| 600 | P | A | -1.6708 | |
| 601 | H | A | -2.2788 | |
| 602 | D | A | -2.7002 | |
| 603 | S | A | -1.8663 | |
| 604 | L | A | 0.0000 | |
| 605 | Q | A | -3.0231 | |
| 606 | D | A | -3.3425 | |
| 607 | K | A | -2.9215 | |
| 608 | L | A | 0.0000 | |
| 609 | P | A | -1.2867 | |
| 610 | V | A | -1.0955 | |
| 611 | A | A | -0.8683 | |
| 612 | D | A | -1.8697 | |
| 613 | I | A | 0.0000 | |
| 614 | K | A | -2.0370 | |
| 615 | A | A | -0.5940 | |
| 616 | V | A | -0.0908 | |
| 617 | V | A | -0.4460 | |
| 618 | T | A | -1.1763 | |
| 619 | G | A | -2.3818 | |
| 620 | K | A | -3.4418 | |
| 621 | D | A | -2.9390 | |
| 622 | C | A | 0.0000 | |
| 623 | P | A | -1.8489 | |
| 624 | H | A | -1.6405 | |
| 625 | M | A | 0.0000 | |
| 626 | K | A | -3.6796 | |
| 627 | E | A | -3.7398 | |
| 628 | K | A | -3.3443 | |
| 629 | G | A | -2.4186 | |
| 630 | A | A | -2.5515 | |
| 631 | L | A | -2.2510 | |
| 632 | K | A | -2.9525 | |
| 633 | Q | A | -3.1024 | |
| 634 | N | A | -3.6071 | |
| 635 | K | A | -4.0351 | |
| 636 | E | A | -3.9260 | |
| 637 | V | A | -2.2430 | |
| 638 | L | A | 0.0000 | |
| 639 | E | A | -3.4435 | |
| 640 | L | A | -1.9963 | |
| 641 | A | A | 0.0000 | |
| 642 | F | A | 0.0000 | |
| 643 | S | A | 0.0000 | |
| 644 | I | A | 0.0000 | |
| 645 | L | A | -0.8097 | |
| 646 | Y | A | -1.5849 | |
| 647 | D | A | -2.6162 | |
| 648 | S | A | -1.8488 | |
| 649 | N | A | -1.7272 | |
| 650 | C | A | -0.9174 | |
| 651 | Q | A | -0.8887 | |
| 652 | L | A | -0.0169 | |
| 653 | N | A | -0.2094 | |
| 654 | F | A | 0.0000 | |
| 655 | I | A | 0.0000 | |
| 656 | A | A | 0.0000 | |
| 657 | P | A | -1.4098 | |
| 658 | D | A | -2.6121 | |
| 659 | K | A | -3.0429 | |
| 660 | H | A | -2.1517 | |
| 661 | E | A | -1.4532 | |
| 662 | Y | A | -1.3374 | |
| 663 | C | A | 0.0000 | |
| 664 | I | A | 0.0000 | |
| 665 | W | A | 0.0000 | |
| 666 | T | A | 0.0000 | |
| 667 | D | A | 0.0000 | |
| 668 | G | A | 0.0000 | |
| 669 | L | A | 0.0000 | |
| 670 | N | A | -1.0295 | |
| 671 | A | A | 0.0000 | |
| 672 | L | A | -0.5950 | |
| 673 | L | A | -0.6981 | |
| 674 | G | A | -1.4498 | |
| 675 | K | A | -2.5459 | |
| 676 | D | A | -2.4071 | |
| 677 | M | A | 0.0000 | |
| 678 | M | A | -0.2454 | |
| 679 | S | A | -0.8911 | |
| 680 | D | A | -1.7606 | |
| 681 | L | A | -1.4580 | |
| 682 | T | A | 0.0000 | |
| 683 | R | A | -2.8781 | |
| 684 | N | A | -2.7810 | |
| 685 | D | A | -1.7401 | |
| 686 | L | A | -1.5572 | |
| 687 | D | A | -2.5367 | |
| 688 | T | A | -1.2199 | |
| 689 | L | A | -0.1676 | |
| 690 | L | A | -0.8636 | |
| 691 | S | A | -0.3817 | |
| 692 | M | A | 0.0598 | |
| 693 | E | A | -0.4766 | |
| 694 | I | A | 0.0000 | |
| 695 | K | A | -0.6401 | |
| 696 | L | A | 0.2943 | |
| 697 | R | A | -0.7289 | |
| 698 | L | A | -0.3854 | |
| 699 | L | A | 0.0323 | |
| 700 | D | A | -1.3460 | |
| 701 | L | A | -0.7587 | |
| 702 | E | A | -2.0090 | |
| 703 | N | A | -1.8018 | |
| 704 | I | A | 0.0926 | |
| 705 | Q | A | -1.2464 | |
| 706 | I | A | -0.9042 | |
| 707 | P | A | -1.2985 | |
| 708 | D | A | -2.4519 | |
| 709 | A | A | -1.2797 | |
| 710 | P | A | -0.5144 | |
| 711 | P | A | -0.2610 | |
| 712 | P | A | 0.2426 | |
| 713 | I | A | 0.9966 | |
| 714 | P | A | -0.7084 | |
| 715 | K | A | -2.3438 | |
| 716 | E | A | -2.6533 | |
| 717 | P | A | -1.8496 | |
| 718 | S | A | -1.6146 | |
| 719 | N | A | -1.3677 | |
| 720 | Y | A | 0.3093 | |
| 721 | D | A | -0.0348 | |
| 722 | F | A | 2.2477 | |
| 723 | V | A | 2.6545 | |
| 724 | Y | A | 1.6649 | |
| 725 | D | A | -0.4429 | |
| 726 | C | A | -0.1222 | |
| 727 | N | A | -1.2659 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.9523 | 5.7812 | View | CSV | PDB |
| 4.5 | -1.0482 | 5.5585 | View | CSV | PDB |
| 5.0 | -1.1627 | 5.3083 | View | CSV | PDB |
| 5.5 | -1.2749 | 5.0478 | View | CSV | PDB |
| 6.0 | -1.3643 | 4.784 | View | CSV | PDB |
| 6.5 | -1.4167 | 4.6446 | View | CSV | PDB |
| 7.0 | -1.4315 | 4.704 | View | CSV | PDB |
| 7.5 | -1.4206 | 4.7694 | View | CSV | PDB |
| 8.0 | -1.3946 | 4.8371 | View | CSV | PDB |
| 8.5 | -1.3564 | 4.9052 | View | CSV | PDB |
| 9.0 | -1.3042 | 4.9729 | 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