| Chain sequence(s) | MAPHWAVWLLAAGLWGLGIGAEMWWNLVPRKTVSSGELVTVVRRFSQTGIQDFLTLTLTEHSGLLYVGAREALFAFSVEALELQGAISWEAPAEKKIECTQKGKSNQTECFNFIRFLQPYNSSHLYVCGTYAFQPKCTYINMLTFTLDRAEFEDGKGKCPYDPAKGHTGLLVDGELYSATLNNFLGTEPVILRYMGTHHSIKTEYLAFWLNEPHFVGSAFVPESVGSFTGDDDKIYFFFSERAVEYDCYSEQVVARVARVCKGDMGGARTLQKKWTTFLKARLVCSAPDWKVYFNQLKAVHTLRGASWHNTTFFGVFQARWGDMDLSAVCEYQLEQIQQVFEGPYKEYSEQAQKWARYTDPVPSPRPGSCINNWHRDNGYTSSLELPDNTLNFIKKHPLMEDQVKPRLGRPLLVKKNTNFTHVVADRVPGLDGATYTVLFIGTGDGWLLKAVSLGPWIHMVEELQVFDQEPVESLVLSQSKKVLFAGSRSQLVQLSLADCTKYRFCVDCVLARDPYCAWNVNTSRCVATTSGRSGSFLVQHVANLDTSKMCNQYGIKKVRSIPKNITVVSGTDLVLPCHLSSNLAHAHWTFGSQDLPAEQPGSFLYDTGLQALVVMAAQSRHSGPYRCYSEEQGTRLAAESYLVAVVAGSSVTLEARAPLENLGLVWLAVVALGAVCLVLLLLVLSLRRRLREELEKGAKASERTLVYPLELPKEPASPPFRPGPETDEKLWDPVGYYYSDGSLKIVPGHARCQPGGGPPSPPPGIPGQPLPSPTRLHLGGGRNSNANGYVRLQLGGEDRGGSGHPLPELADELRRKLQQRQPLPDSNPEESSV 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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:33:43)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/66907fd34db739/tmp/folded.pdb (00:33:43)
[INFO] Main: Simulation completed successfully. (00:50:04)
|
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 | 0.8774 | |
| 2 | A | A | 0.3409 | |
| 3 | P | A | 0.1187 | |
| 4 | H | A | 0.4809 | |
| 5 | W | A | 2.0702 | |
| 6 | A | A | 2.3113 | |
| 7 | V | A | 3.3911 | |
| 8 | W | A | 3.5420 | |
| 9 | L | A | 3.7952 | |
| 10 | L | A | 3.7120 | |
| 11 | A | A | 2.6978 | |
| 12 | A | A | 2.3610 | |
| 13 | G | A | 1.9863 | |
| 14 | L | A | 2.9530 | |
| 15 | W | A | 2.6429 | |
| 16 | G | A | 1.6729 | |
| 17 | L | A | 2.4238 | |
| 18 | G | A | 1.5904 | |
| 19 | I | A | 2.1790 | |
| 20 | G | A | 0.6496 | |
| 21 | A | A | -0.2467 | |
| 22 | E | A | -1.2175 | |
| 23 | M | A | -0.0419 | |
| 24 | W | A | 0.0000 | |
| 25 | W | A | 0.0000 | |
| 26 | N | A | -0.6301 | |
| 27 | L | A | 0.4010 | |
| 28 | V | A | 1.3195 | |
| 29 | P | A | 0.0000 | |
| 30 | R | A | 0.0000 | |
| 31 | K | A | -0.2778 | |
| 32 | T | A | -0.3781 | |
| 33 | V | A | -0.5171 | |
| 34 | S | A | -0.8265 | |
| 35 | S | A | -0.8031 | |
| 36 | G | A | -0.9149 | |
| 37 | E | A | -1.3199 | |
| 38 | L | A | 0.0000 | |
| 39 | V | A | 1.0195 | |
| 40 | T | A | 0.6202 | |
| 41 | V | A | 0.7902 | |
| 42 | V | A | 0.0000 | |
| 43 | R | A | -1.2595 | |
| 44 | R | A | -1.1275 | |
| 45 | F | A | -0.8135 | |
| 46 | S | A | -0.9501 | |
| 47 | Q | A | -0.7884 | |
| 48 | T | A | -0.6164 | |
| 49 | G | A | -0.6564 | |
| 50 | I | A | -0.8005 | |
| 51 | Q | A | -1.5399 | |
| 52 | D | A | -1.5356 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | -0.6418 | |
| 55 | T | A | -0.0875 | |
| 56 | L | A | 0.3023 | |
| 57 | T | A | 0.1198 | |
| 58 | L | A | -0.0632 | |
| 59 | T | A | -0.7285 | |
| 60 | E | A | -1.7620 | |
| 61 | H | A | -1.5353 | |
| 62 | S | A | -0.9426 | |
| 63 | G | A | -1.2202 | |
| 64 | L | A | -0.7555 | |
| 65 | L | A | 0.0000 | |
| 66 | Y | A | 0.0000 | |
| 67 | V | A | 0.0000 | |
| 68 | G | A | 0.0000 | |
| 69 | A | A | 0.0000 | |
| 70 | R | A | -0.9490 | |
| 71 | E | A | 0.0000 | |
| 72 | A | A | 0.0000 | |
| 73 | L | A | 0.0000 | |
| 74 | F | A | 0.0000 | |
| 75 | A | A | 0.0000 | |
| 76 | F | A | 0.0000 | |
| 77 | S | A | -1.2377 | |
| 78 | V | A | 0.0000 | |
| 79 | E | A | -2.3594 | |
| 80 | A | A | -1.5593 | |
| 81 | L | A | 0.0000 | |
| 82 | E | A | -2.0943 | |
| 83 | L | A | -0.5431 | |
| 84 | Q | A | -1.2236 | |
| 85 | G | A | -0.3756 | |
| 86 | A | A | -0.0702 | |
| 87 | I | A | 0.0000 | |
| 88 | S | A | -0.6941 | |
| 89 | W | A | 0.0000 | |
| 90 | E | A | -1.9054 | |
| 91 | A | A | 0.0000 | |
| 92 | P | A | -1.2017 | |
| 93 | A | A | -1.0628 | |
| 94 | E | A | -1.9211 | |
| 95 | K | A | -1.7462 | |
| 96 | K | A | -1.6828 | |
| 97 | I | A | -0.6284 | |
| 98 | E | A | -2.6501 | |
| 99 | C | A | 0.0000 | |
| 100 | T | A | -2.2481 | |
| 101 | Q | A | -2.5892 | |
| 102 | K | A | -2.7959 | |
| 103 | G | A | -2.5060 | |
| 104 | K | A | -2.0013 | |
| 105 | S | A | -1.8853 | |
| 106 | N | A | -1.9994 | |
| 107 | Q | A | -1.9873 | |
| 108 | T | A | -1.2388 | |
| 109 | E | A | -1.2389 | |
| 110 | C | A | 0.0000 | |
| 111 | F | A | -0.9889 | |
| 112 | N | A | 0.0000 | |
| 113 | F | A | 0.0000 | |
| 114 | I | A | 0.0000 | |
| 115 | R | A | -0.2879 | |
| 116 | F | A | 0.0000 | |
| 117 | L | A | 0.0000 | |
| 118 | Q | A | -0.3823 | |
| 119 | P | A | -0.5250 | |
| 120 | Y | A | -0.8106 | |
| 121 | N | A | -1.6318 | |
| 122 | S | A | -0.7481 | |
| 123 | S | A | -0.3244 | |
| 124 | H | A | -0.5780 | |
| 125 | L | A | 0.0000 | |
| 126 | Y | A | 0.0000 | |
| 127 | V | A | 0.0000 | |
| 128 | C | A | 0.0000 | |
| 129 | G | A | 0.0000 | |
| 130 | T | A | 0.0000 | |
| 131 | Y | A | 0.0000 | |
| 132 | A | A | 0.0000 | |
| 133 | F | A | 0.0000 | |
| 134 | Q | A | -1.5491 | |
| 135 | P | A | 0.0000 | |
| 136 | K | A | -1.4314 | |
| 137 | C | A | 0.0000 | |
| 138 | T | A | 0.0000 | |
| 139 | Y | A | -0.6970 | |
| 140 | I | A | 0.0000 | |
| 141 | N | A | 0.0024 | |
| 142 | M | A | 0.5431 | |
| 143 | L | A | 1.4716 | |
| 144 | T | A | 0.6705 | |
| 145 | F | A | 0.2699 | |
| 146 | T | A | -0.2919 | |
| 147 | L | A | 0.0000 | |
| 148 | D | A | -2.2636 | |
| 149 | R | A | -2.7189 | |
| 150 | A | A | -1.9058 | |
| 151 | E | A | -2.6546 | |
| 152 | F | A | -1.6022 | |
| 153 | E | A | -1.8408 | |
| 154 | D | A | -2.5748 | |
| 155 | G | A | 0.0000 | |
| 156 | K | A | -1.8847 | |
| 157 | G | A | 0.0000 | |
| 158 | K | A | 0.0000 | |
| 159 | C | A | 0.0000 | |
| 160 | P | A | 0.0000 | |
| 161 | Y | A | 0.0000 | |
| 162 | D | A | -0.4238 | |
| 163 | P | A | -0.5036 | |
| 164 | A | A | -0.4789 | |
| 165 | K | A | -1.0419 | |
| 166 | G | A | -0.9805 | |
| 167 | H | A | -0.6089 | |
| 168 | T | A | -0.2304 | |
| 169 | G | A | -0.0993 | |
| 170 | L | A | 0.0000 | |
| 171 | L | A | -0.3227 | |
| 172 | V | A | 0.0000 | |
| 173 | D | A | -2.0342 | |
| 174 | G | A | -1.1668 | |
| 175 | E | A | 0.0000 | |
| 176 | L | A | 0.0000 | |
| 177 | Y | A | 0.0000 | |
| 178 | S | A | 0.0000 | |
| 179 | A | A | 0.0000 | |
| 180 | T | A | 0.0000 | |
| 181 | L | A | 0.0000 | |
| 182 | N | A | -0.5651 | |
| 183 | N | A | -0.2268 | |
| 184 | F | A | 0.2948 | |
| 185 | L | A | 1.3888 | |
| 186 | G | A | -0.0128 | |
| 187 | T | A | -0.3172 | |
| 188 | E | A | -0.6542 | |
| 189 | P | A | -0.8903 | |
| 190 | V | A | 0.0000 | |
| 191 | I | A | 0.0000 | |
| 192 | L | A | -0.0884 | |
| 193 | R | A | 0.0000 | |
| 194 | Y | A | 0.0700 | |
| 195 | M | A | -0.3748 | |
| 196 | G | A | -1.0029 | |
| 197 | T | A | -0.8385 | |
| 198 | H | A | -0.9608 | |
| 199 | H | A | -1.5596 | |
| 200 | S | A | -1.1051 | |
| 201 | I | A | 0.0000 | |
| 202 | K | A | -1.1467 | |
| 203 | T | A | 0.0000 | |
| 204 | E | A | -0.1713 | |
| 205 | Y | A | 0.6601 | |
| 206 | L | A | 0.5604 | |
| 207 | A | A | 0.1608 | |
| 208 | F | A | 0.3801 | |
| 209 | W | A | 0.0000 | |
| 210 | L | A | 0.0000 | |
| 211 | N | A | -1.1830 | |
| 212 | E | A | -2.5152 | |
| 213 | P | A | 0.0000 | |
| 214 | H | A | -1.8539 | |
| 215 | F | A | 0.0000 | |
| 216 | V | A | -0.3051 | |
| 217 | G | A | -0.1565 | |
| 218 | S | A | 0.0491 | |
| 219 | A | A | 0.0000 | |
| 220 | F | A | 0.3508 | |
| 221 | V | A | 0.0000 | |
| 222 | P | A | 0.2678 | |
| 223 | E | A | 0.0000 | |
| 224 | S | A | 0.5159 | |
| 225 | V | A | 1.5843 | |
| 226 | G | A | 0.7379 | |
| 227 | S | A | 0.8885 | |
| 228 | F | A | 1.6337 | |
| 229 | T | A | 0.2253 | |
| 230 | G | A | -0.3418 | |
| 231 | D | A | -0.3945 | |
| 232 | D | A | -0.6304 | |
| 233 | D | A | 0.0000 | |
| 234 | K | A | 0.0000 | |
| 235 | I | A | 0.0000 | |
| 236 | Y | A | 0.0000 | |
| 237 | F | A | 0.0000 | |
| 238 | F | A | 0.0000 | |
| 239 | F | A | 0.0000 | |
| 240 | S | A | 0.0000 | |
| 241 | E | A | 0.0000 | |
| 242 | R | A | -1.8044 | |
| 243 | A | A | -0.9215 | |
| 244 | V | A | -0.1444 | |
| 245 | E | A | -0.5610 | |
| 246 | Y | A | -0.8010 | |
| 247 | D | A | -1.8479 | |
| 248 | C | A | -0.2679 | |
| 249 | Y | A | 0.5846 | |
| 250 | S | A | -0.5658 | |
| 251 | E | A | -1.9092 | |
| 252 | Q | A | -1.1613 | |
| 253 | V | A | -0.9374 | |
| 254 | V | A | 0.0000 | |
| 255 | A | A | 0.0000 | |
| 256 | R | A | 0.0000 | |
| 257 | V | A | 0.0000 | |
| 258 | A | A | 0.0000 | |
| 259 | R | A | 0.0000 | |
| 260 | V | A | 0.0000 | |
| 261 | C | A | 0.0000 | |
| 262 | K | A | -0.5986 | |
| 263 | G | A | -0.3784 | |
| 264 | D | A | 0.0000 | |
| 265 | M | A | -0.8081 | |
| 266 | G | A | 0.0000 | |
| 267 | G | A | 0.0000 | |
| 268 | A | A | -1.7187 | |
| 269 | R | A | -2.7144 | |
| 270 | T | A | -2.1930 | |
| 271 | L | A | 0.0000 | |
| 272 | Q | A | -2.6157 | |
| 273 | K | A | -2.9431 | |
| 274 | K | A | -1.9793 | |
| 275 | W | A | 0.0000 | |
| 276 | T | A | 0.0000 | |
| 277 | T | A | 0.0000 | |
| 278 | F | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | K | A | 0.0000 | |
| 281 | A | A | 0.0000 | |
| 282 | R | A | 0.0000 | |
| 283 | L | A | 0.0000 | |
| 284 | V | A | 0.0000 | |
| 285 | C | A | 0.0000 | |
| 286 | S | A | 0.0000 | |
| 287 | A | A | 0.0000 | |
| 288 | P | A | -1.4569 | |
| 289 | D | A | -2.2111 | |
| 290 | W | A | -1.1198 | |
| 291 | K | A | -1.8120 | |
| 292 | V | A | 0.0000 | |
| 293 | Y | A | 0.2902 | |
| 294 | F | A | 0.0000 | |
| 295 | N | A | -0.4344 | |
| 296 | Q | A | -1.0973 | |
| 297 | L | A | 0.0000 | |
| 298 | K | A | -1.2368 | |
| 299 | A | A | 0.0000 | |
| 300 | V | A | -0.0399 | |
| 301 | H | A | -0.2823 | |
| 302 | T | A | -0.5387 | |
| 303 | L | A | 0.0000 | |
| 304 | R | A | -2.4310 | |
| 305 | G | A | -1.8474 | |
| 306 | A | A | -0.8694 | |
| 307 | S | A | -0.8826 | |
| 308 | W | A | -0.9864 | |
| 309 | H | A | -1.9149 | |
| 310 | N | A | -2.3425 | |
| 311 | T | A | 0.0000 | |
| 312 | T | A | 0.0000 | |
| 313 | F | A | 0.0000 | |
| 314 | F | A | 0.0000 | |
| 315 | G | A | 0.0000 | |
| 316 | V | A | 0.0000 | |
| 317 | F | A | 0.0000 | |
| 318 | Q | A | -1.1161 | |
| 319 | A | A | -1.1020 | |
| 320 | R | A | -2.4251 | |
| 321 | W | A | -1.2533 | |
| 322 | G | A | -1.5922 | |
| 323 | D | A | -2.4493 | |
| 324 | M | A | -1.8913 | |
| 325 | D | A | -2.2165 | |
| 326 | L | A | 0.0000 | |
| 327 | S | A | 0.0000 | |
| 328 | A | A | 0.0000 | |
| 329 | V | A | 0.0000 | |
| 330 | C | A | 0.0000 | |
| 331 | E | A | 0.0000 | |
| 332 | Y | A | 0.0000 | |
| 333 | Q | A | -1.6627 | |
| 334 | L | A | 0.0000 | |
| 335 | E | A | -2.5221 | |
| 336 | Q | A | -2.4471 | |
| 337 | I | A | 0.0000 | |
| 338 | Q | A | -2.0510 | |
| 339 | Q | A | -2.7792 | |
| 340 | V | A | 0.0000 | |
| 341 | F | A | 0.0000 | |
| 342 | E | A | -2.6229 | |
| 343 | G | A | -1.8844 | |
| 344 | P | A | -1.3946 | |
| 345 | Y | A | 0.0000 | |
| 346 | K | A | -1.7059 | |
| 347 | E | A | -1.7076 | |
| 348 | Y | A | -1.5266 | |
| 349 | S | A | -2.2799 | |
| 350 | E | A | -3.1187 | |
| 351 | Q | A | -2.6359 | |
| 352 | A | A | -2.1123 | |
| 353 | Q | A | -3.0798 | |
| 354 | K | A | -2.9275 | |
| 355 | W | A | -1.6899 | |
| 356 | A | A | -1.5594 | |
| 357 | R | A | -2.5008 | |
| 358 | Y | A | -1.4376 | |
| 359 | T | A | -1.3977 | |
| 360 | D | A | -1.9113 | |
| 361 | P | A | -0.7465 | |
| 362 | V | A | -0.0242 | |
| 363 | P | A | -0.6067 | |
| 364 | S | A | -0.3565 | |
| 365 | P | A | 0.0000 | |
| 366 | R | A | -0.4458 | |
| 367 | P | A | 0.0000 | |
| 368 | G | A | 0.0000 | |
| 369 | S | A | -0.4291 | |
| 370 | C | A | 0.0000 | |
| 371 | I | A | -0.4768 | |
| 372 | N | A | -1.1935 | |
| 373 | N | A | -2.0836 | |
| 374 | W | A | -1.4111 | |
| 375 | H | A | 0.0000 | |
| 376 | R | A | -3.2042 | |
| 377 | D | A | -3.3675 | |
| 378 | N | A | -2.7933 | |
| 379 | G | A | -2.1928 | |
| 380 | Y | A | -1.6301 | |
| 381 | T | A | -1.3561 | |
| 382 | S | A | -0.4075 | |
| 383 | S | A | 0.0000 | |
| 384 | L | A | -0.6320 | |
| 385 | E | A | -1.4427 | |
| 386 | L | A | -1.1323 | |
| 387 | P | A | -1.6783 | |
| 388 | D | A | -2.7958 | |
| 389 | N | A | -2.2194 | |
| 390 | T | A | 0.0000 | |
| 391 | L | A | 0.0000 | |
| 392 | N | A | -2.0207 | |
| 393 | F | A | 0.0000 | |
| 394 | I | A | 0.0000 | |
| 395 | K | A | -1.5863 | |
| 396 | K | A | -1.9727 | |
| 397 | H | A | 0.0000 | |
| 398 | P | A | 0.0000 | |
| 399 | L | A | 0.0000 | |
| 400 | M | A | 0.0000 | |
| 401 | E | A | -2.1275 | |
| 402 | D | A | -2.8888 | |
| 403 | Q | A | -1.9793 | |
| 404 | V | A | 0.0000 | |
| 405 | K | A | -2.1332 | |
| 406 | P | A | 0.0000 | |
| 407 | R | A | -1.6615 | |
| 408 | L | A | -0.6586 | |
| 409 | G | A | -0.8931 | |
| 410 | R | A | -1.0144 | |
| 411 | P | A | 0.0000 | |
| 412 | L | A | 0.0000 | |
| 413 | L | A | 0.0000 | |
| 414 | V | A | 0.0000 | |
| 415 | K | A | -0.9164 | |
| 416 | K | A | -1.6847 | |
| 417 | N | A | -2.3069 | |
| 418 | T | A | -1.5500 | |
| 419 | N | A | -1.5967 | |
| 420 | F | A | 0.0000 | |
| 421 | T | A | -0.9925 | |
| 422 | H | A | -0.7083 | |
| 423 | V | A | 0.0000 | |
| 424 | V | A | 0.0000 | |
| 425 | A | A | 0.0000 | |
| 426 | D | A | 0.0000 | |
| 427 | R | A | -1.4830 | |
| 428 | V | A | 0.0000 | |
| 429 | P | A | -0.7658 | |
| 430 | G | A | -0.7386 | |
| 431 | L | A | -0.4868 | |
| 432 | D | A | -1.7777 | |
| 433 | G | A | -1.1547 | |
| 434 | A | A | -0.8248 | |
| 435 | T | A | -0.6747 | |
| 436 | Y | A | 0.0000 | |
| 437 | T | A | -0.4636 | |
| 438 | V | A | 0.0000 | |
| 439 | L | A | 0.0000 | |
| 440 | F | A | 0.0000 | |
| 441 | I | A | 0.0000 | |
| 442 | G | A | 0.0000 | |
| 443 | T | A | 0.0000 | |
| 444 | G | A | -1.4442 | |
| 445 | D | A | -2.1860 | |
| 446 | G | A | 0.0000 | |
| 447 | W | A | -0.7712 | |
| 448 | L | A | 0.0000 | |
| 449 | L | A | 0.0000 | |
| 450 | K | A | 0.0000 | |
| 451 | A | A | 0.0000 | |
| 452 | V | A | 0.0000 | |
| 453 | S | A | -0.0235 | |
| 454 | L | A | -0.1191 | |
| 455 | G | A | -0.2358 | |
| 456 | P | A | -0.0964 | |
| 457 | W | A | 0.0890 | |
| 458 | I | A | 0.0000 | |
| 459 | H | A | 0.3229 | |
| 460 | M | A | 0.0000 | |
| 461 | V | A | 0.0000 | |
| 462 | E | A | 0.0000 | |
| 463 | E | A | -0.0398 | |
| 464 | L | A | -0.2051 | |
| 465 | Q | A | -1.0980 | |
| 466 | V | A | 0.0000 | |
| 467 | F | A | 0.0000 | |
| 468 | D | A | -2.7620 | |
| 469 | Q | A | -2.6191 | |
| 470 | E | A | -2.4329 | |
| 471 | P | A | -1.9625 | |
| 472 | V | A | 0.0000 | |
| 473 | E | A | -1.5734 | |
| 474 | S | A | 0.0000 | |
| 475 | L | A | 0.0000 | |
| 476 | V | A | 0.2473 | |
| 477 | L | A | -0.1681 | |
| 478 | S | A | 0.0000 | |
| 479 | Q | A | -1.7853 | |
| 480 | S | A | -1.5891 | |
| 481 | K | A | -2.0898 | |
| 482 | K | A | -1.4364 | |
| 483 | V | A | -0.8635 | |
| 484 | L | A | 0.0000 | |
| 485 | F | A | 0.0000 | |
| 486 | A | A | 0.0000 | |
| 487 | G | A | 0.0000 | |
| 488 | S | A | 0.0000 | |
| 489 | R | A | -2.4914 | |
| 490 | S | A | -1.4558 | |
| 491 | Q | A | -1.1649 | |
| 492 | L | A | 0.0000 | |
| 493 | V | A | 0.0000 | |
| 494 | Q | A | 0.0000 | |
| 495 | L | A | 0.0000 | |
| 496 | S | A | -0.6451 | |
| 497 | L | A | 0.0000 | |
| 498 | A | A | -0.3694 | |
| 499 | D | A | -0.5631 | |
| 500 | C | A | 0.0000 | |
| 501 | T | A | -1.1267 | |
| 502 | K | A | -1.2642 | |
| 503 | Y | A | 0.0000 | |
| 504 | R | A | -2.2536 | |
| 505 | F | A | -0.9995 | |
| 506 | C | A | 0.0000 | |
| 507 | V | A | -0.4462 | |
| 508 | D | A | 0.0000 | |
| 509 | C | A | 0.0000 | |
| 510 | V | A | 0.0000 | |
| 511 | L | A | 0.0000 | |
| 512 | A | A | 0.0000 | |
| 513 | R | A | 0.0000 | |
| 514 | D | A | 0.0000 | |
| 515 | P | A | 0.0000 | |
| 516 | Y | A | 0.0000 | |
| 517 | C | A | 0.0000 | |
| 518 | A | A | 0.0000 | |
| 519 | W | A | 0.0000 | |
| 520 | N | A | 0.0000 | |
| 521 | V | A | 0.0771 | |
| 522 | N | A | -0.9786 | |
| 523 | T | A | -1.0022 | |
| 524 | S | A | -1.4017 | |
| 525 | R | A | -2.3930 | |
| 526 | C | A | 0.0000 | |
| 527 | V | A | -0.3773 | |
| 528 | A | A | -0.2528 | |
| 529 | T | A | -0.3117 | |
| 530 | T | A | -0.6223 | |
| 531 | S | A | -0.8802 | |
| 532 | G | A | -1.5340 | |
| 533 | R | A | -2.1196 | |
| 534 | S | A | -1.1497 | |
| 535 | G | A | -0.5954 | |
| 536 | S | A | 0.1119 | |
| 537 | F | A | 0.7981 | |
| 538 | L | A | 0.2809 | |
| 539 | V | A | 0.0000 | |
| 540 | Q | A | 0.0000 | |
| 541 | H | A | -0.8635 | |
| 542 | V | A | 0.0000 | |
| 543 | A | A | -0.6161 | |
| 544 | N | A | -0.7409 | |
| 545 | L | A | 0.2977 | |
| 546 | D | A | -1.1458 | |
| 547 | T | A | 0.0000 | |
| 548 | S | A | -1.8091 | |
| 549 | K | A | -2.4399 | |
| 550 | M | A | -1.4637 | |
| 551 | C | A | 0.0000 | |
| 552 | N | A | -1.9141 | |
| 553 | Q | A | -1.6524 | |
| 554 | Y | A | -0.2979 | |
| 555 | G | A | -0.7959 | |
| 556 | I | A | -0.3563 | |
| 557 | K | A | -1.7796 | |
| 558 | K | A | -1.9108 | |
| 559 | V | A | -0.0125 | |
| 560 | R | A | -1.2247 | |
| 561 | S | A | -0.2193 | |
| 562 | I | A | 1.0629 | |
| 563 | P | A | -0.6197 | |
| 564 | K | A | -1.7674 | |
| 565 | N | A | -1.5980 | |
| 566 | I | A | -0.6653 | |
| 567 | T | A | 0.2476 | |
| 568 | V | A | 0.3115 | |
| 569 | V | A | 0.5809 | |
| 570 | S | A | -0.3225 | |
| 571 | G | A | -0.6072 | |
| 572 | T | A | -0.4417 | |
| 573 | D | A | -1.5206 | |
| 574 | L | A | 0.0000 | |
| 575 | V | A | 0.6625 | |
| 576 | L | A | 0.0000 | |
| 577 | P | A | -0.0674 | |
| 578 | C | A | 0.0000 | |
| 579 | H | A | -1.2190 | |
| 580 | L | A | -0.8532 | |
| 581 | S | A | -0.7144 | |
| 582 | S | A | 0.0000 | |
| 583 | N | A | -0.6773 | |
| 584 | L | A | 0.1273 | |
| 585 | A | A | -1.0665 | |
| 586 | H | A | -1.5601 | |
| 587 | A | A | 0.0000 | |
| 588 | H | A | -1.2367 | |
| 589 | W | A | 0.0000 | |
| 590 | T | A | 0.0000 | |
| 591 | F | A | -0.8125 | |
| 592 | G | A | -0.8520 | |
| 593 | S | A | -1.2720 | |
| 594 | Q | A | -2.0910 | |
| 595 | D | A | -2.4417 | |
| 596 | L | A | -1.4503 | |
| 597 | P | A | -1.2843 | |
| 598 | A | A | -1.1724 | |
| 599 | E | A | -2.1006 | |
| 600 | Q | A | -1.6154 | |
| 601 | P | A | -1.1384 | |
| 602 | G | A | -0.8603 | |
| 603 | S | A | -0.8416 | |
| 604 | F | A | 0.0000 | |
| 605 | L | A | -0.2581 | |
| 606 | Y | A | -0.2565 | |
| 607 | D | A | -0.4061 | |
| 608 | T | A | -0.4238 | |
| 609 | G | A | -0.1865 | |
| 610 | L | A | 0.8390 | |
| 611 | Q | A | -0.4610 | |
| 612 | A | A | 0.0000 | |
| 613 | L | A | 0.0000 | |
| 614 | V | A | 0.3875 | |
| 615 | V | A | 0.0000 | |
| 616 | M | A | -0.5142 | |
| 617 | A | A | -0.8470 | |
| 618 | A | A | 0.0000 | |
| 619 | Q | A | -1.3837 | |
| 620 | S | A | -1.1932 | |
| 621 | R | A | -2.2407 | |
| 622 | H | A | -1.2584 | |
| 623 | S | A | -0.6649 | |
| 624 | G | A | -0.4106 | |
| 625 | P | A | -0.4751 | |
| 626 | Y | A | 0.0000 | |
| 627 | R | A | -1.1572 | |
| 628 | C | A | 0.0000 | |
| 629 | Y | A | 0.0000 | |
| 630 | S | A | 0.0000 | |
| 631 | E | A | -2.0399 | |
| 632 | E | A | 0.0000 | |
| 633 | Q | A | -1.6986 | |
| 634 | G | A | -1.7577 | |
| 635 | T | A | -1.6537 | |
| 636 | R | A | -2.1712 | |
| 637 | L | A | -0.7406 | |
| 638 | A | A | -0.9752 | |
| 639 | A | A | -0.8374 | |
| 640 | E | A | -0.8452 | |
| 641 | S | A | -0.9208 | |
| 642 | Y | A | 0.0000 | |
| 643 | L | A | -0.3727 | |
| 644 | V | A | 0.0000 | |
| 645 | A | A | -0.0665 | |
| 646 | V | A | 0.0000 | |
| 647 | V | A | 0.8945 | |
| 648 | A | A | 0.2831 | |
| 649 | G | A | 0.2536 | |
| 650 | S | A | 0.1814 | |
| 651 | S | A | 0.6968 | |
| 652 | V | A | 1.7736 | |
| 653 | T | A | 0.8672 | |
| 654 | L | A | 0.8206 | |
| 655 | E | A | -1.3511 | |
| 656 | A | A | -1.2670 | |
| 657 | R | A | -1.8078 | |
| 658 | A | A | -1.0852 | |
| 659 | P | A | -0.6856 | |
| 660 | L | A | 0.2161 | |
| 661 | E | A | -1.1683 | |
| 662 | N | A | -0.1005 | |
| 663 | L | A | 1.2426 | |
| 664 | G | A | 1.3447 | |
| 665 | L | A | 2.8571 | |
| 666 | V | A | 3.1377 | |
| 667 | W | A | 3.9859 | |
| 668 | L | A | 4.1850 | |
| 669 | A | A | 3.6569 | |
| 670 | V | A | 4.6014 | |
| 671 | V | A | 4.4543 | |
| 672 | A | A | 3.4287 | |
| 673 | L | A | 4.0643 | |
| 674 | G | A | 3.2148 | |
| 675 | A | A | 3.3203 | |
| 676 | V | A | 4.3909 | |
| 677 | C | A | 4.3340 | |
| 678 | L | A | 4.7968 | |
| 679 | V | A | 5.4001 | |
| 680 | L | A | 5.1504 | |
| 681 | L | A | 5.1492 | |
| 682 | L | A | 4.8262 | |
| 683 | L | A | 4.1217 | |
| 684 | V | A | 2.9488 | |
| 685 | L | A | 1.8259 | |
| 686 | S | A | 0.5567 | |
| 687 | L | A | 0.1593 | |
| 688 | R | A | -2.3270 | |
| 689 | R | A | -3.5733 | |
| 690 | R | A | -3.6427 | |
| 691 | L | A | -2.5158 | |
| 692 | R | A | -4.2312 | |
| 693 | E | A | -4.7767 | |
| 694 | E | A | -4.2311 | |
| 695 | L | A | -2.0520 | |
| 696 | E | A | -3.2958 | |
| 697 | K | A | -3.7011 | |
| 698 | G | A | -2.6658 | |
| 699 | A | A | -2.4911 | |
| 700 | K | A | -3.5481 | |
| 701 | A | A | -2.5389 | |
| 702 | S | A | -2.4180 | |
| 703 | E | A | -3.1483 | |
| 704 | R | A | -2.4646 | |
| 705 | T | A | -0.1715 | |
| 706 | L | A | 1.8871 | |
| 707 | V | A | 3.0519 | |
| 708 | Y | A | 2.6167 | |
| 709 | P | A | 1.4747 | |
| 710 | L | A | 1.5289 | |
| 711 | E | A | -0.5406 | |
| 712 | L | A | 0.2510 | |
| 713 | P | A | -1.1176 | |
| 714 | K | A | -2.6329 | |
| 715 | E | A | -2.6257 | |
| 716 | P | A | -1.6444 | |
| 717 | A | A | -0.9077 | |
| 718 | S | A | -0.4219 | |
| 719 | P | A | -0.2352 | |
| 720 | P | A | 0.0473 | |
| 721 | F | A | 0.7349 | |
| 722 | R | A | -1.2609 | |
| 723 | P | A | -1.1910 | |
| 724 | G | A | -1.3239 | |
| 725 | P | A | -1.6329 | |
| 726 | E | A | -2.7764 | |
| 727 | T | A | -2.5736 | |
| 728 | D | A | -3.3411 | |
| 729 | E | A | -3.0649 | |
| 730 | K | A | -2.3083 | |
| 731 | L | A | 0.0068 | |
| 732 | W | A | 0.2892 | |
| 733 | D | A | -0.6442 | |
| 734 | P | A | 0.7012 | |
| 735 | V | A | 1.8950 | |
| 736 | G | A | 1.4142 | |
| 737 | Y | A | 2.8246 | |
| 738 | Y | A | 2.8733 | |
| 739 | Y | A | 1.6999 | |
| 740 | S | A | 0.2134 | |
| 741 | D | A | -1.3449 | |
| 742 | G | A | -0.1363 | |
| 743 | S | A | 0.9119 | |
| 744 | L | A | 2.5219 | |
| 745 | K | A | 2.2607 | |
| 746 | I | A | 2.7300 | |
| 747 | V | A | 1.6048 | |
| 748 | P | A | 0.1225 | |
| 749 | G | A | -0.7987 | |
| 750 | H | A | -1.5677 | |
| 751 | A | A | -1.4411 | |
| 752 | R | A | -2.1729 | |
| 753 | C | A | -1.0095 | |
| 754 | Q | A | -1.6276 | |
| 755 | P | A | -1.1773 | |
| 756 | G | A | -1.1402 | |
| 757 | G | A | -1.2235 | |
| 758 | G | A | -1.0137 | |
| 759 | P | A | -0.8301 | |
| 760 | P | A | -0.7701 | |
| 761 | S | A | -0.6812 | |
| 762 | P | A | -0.7111 | |
| 763 | P | A | -0.4345 | |
| 764 | P | A | -0.2021 | |
| 765 | G | A | 0.1633 | |
| 766 | I | A | 1.2958 | |
| 767 | P | A | 0.0460 | |
| 768 | G | A | -0.6936 | |
| 769 | Q | A | -0.9929 | |
| 770 | P | A | -0.3101 | |
| 771 | L | A | 0.8592 | |
| 772 | P | A | 0.0830 | |
| 773 | S | A | -0.4060 | |
| 774 | P | A | -0.5456 | |
| 775 | T | A | -0.8596 | |
| 776 | R | A | -1.3207 | |
| 777 | L | A | 0.6486 | |
| 778 | H | A | -0.3419 | |
| 779 | L | A | 0.9112 | |
| 780 | G | A | -0.5549 | |
| 781 | G | A | -1.2762 | |
| 782 | G | A | -1.7944 | |
| 783 | R | A | -3.0685 | |
| 784 | N | A | -2.8464 | |
| 785 | S | A | -2.1558 | |
| 786 | N | A | -2.2954 | |
| 787 | A | A | -1.3268 | |
| 788 | N | A | -1.2422 | |
| 789 | G | A | -0.5984 | |
| 790 | Y | A | 1.2657 | |
| 791 | V | A | 1.6352 | |
| 792 | R | A | -0.0576 | |
| 793 | L | A | 1.2072 | |
| 794 | Q | A | -0.0387 | |
| 795 | L | A | 0.7614 | |
| 796 | G | A | -0.7403 | |
| 797 | G | A | -1.9546 | |
| 798 | E | A | -3.4299 | |
| 799 | D | A | -3.9507 | |
| 800 | R | A | -3.5941 | |
| 801 | G | A | -2.3316 | |
| 802 | G | A | -1.7375 | |
| 803 | S | A | -1.2331 | |
| 804 | G | A | -1.1532 | |
| 805 | H | A | -1.1818 | |
| 806 | P | A | -0.3799 | |
| 807 | L | A | 0.3205 | |
| 808 | P | A | -0.8748 | |
| 809 | E | A | -1.7139 | |
| 810 | L | A | -0.1677 | |
| 811 | A | A | -1.0628 | |
| 812 | D | A | -2.8434 | |
| 813 | E | A | -3.3029 | |
| 814 | L | A | -1.6665 | |
| 815 | R | A | -3.2854 | |
| 816 | R | A | -4.2681 | |
| 817 | K | A | -3.7003 | |
| 818 | L | A | -2.0859 | |
| 819 | Q | A | -3.4625 | |
| 820 | Q | A | -3.5872 | |
| 821 | R | A | -3.0830 | |
| 822 | Q | A | -2.0912 | |
| 823 | P | A | -1.3494 | |
| 824 | L | A | -0.0167 | |
| 825 | P | A | -0.8122 | |
| 826 | D | A | -2.0650 | |
| 827 | S | A | -2.0926 | |
| 828 | N | A | -2.8414 | |
| 829 | P | A | -2.4937 | |
| 830 | E | A | -3.2873 | |
| 831 | E | A | -3.1532 | |
| 832 | S | A | -1.3969 | |
| 833 | S | A | -0.4124 | |
| 834 | V | A | 1.3612 |
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 | -0.2612 | 6.6557 | View | CSV | PDB |
| 4.5 | -0.3214 | 6.6557 | View | CSV | PDB |
| 5.0 | -0.3952 | 6.66 | View | CSV | PDB |
| 5.5 | -0.4694 | 6.7072 | View | CSV | PDB |
| 6.0 | -0.5304 | 6.756 | View | CSV | PDB |
| 6.5 | -0.5701 | 6.7881 | View | CSV | PDB |
| 7.0 | -0.5885 | 6.8027 | View | CSV | PDB |
| 7.5 | -0.5916 | 6.808 | View | CSV | PDB |
| 8.0 | -0.5854 | 6.8098 | View | CSV | PDB |
| 8.5 | -0.5721 | 6.8104 | View | CSV | PDB |
| 9.0 | -0.5513 | 6.8106 | 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