| Chain sequence(s) | MQDAENVAVPEAAEERAEPGQQQPAAEPPPAEGLLRPAGPGAPEAAGTEASSEEVGIAEAGPESEVRTEPAAEAEAASGPSESPSPPAAEELPGSHAEPPVPAQGEAPGEQARDERSDSRAQAVSEDAGGNEGRAAEAEPRALENGDADEPSFSDPEDFVDDVSEEELLGDVLKDRPQEADGIDSVIVVDNVPQVGPDRLEKLKNVIHKIFSKFGKITNDFYPEEDGKTKGYIFLEYASPAHAVDAVKNADGYKLDKQHTFRVNLFTDFDKYMTISDEWDIPEKQPFKDLGNLRYWLEEAECRDQYSVIFESGDRTSIFWNDVKDPVSIEERARWTETYVRWSPKGTYLATFHQRGIALWGGEKFKQIQRFSHQGVQLIDFSPCERYLVTFSPLMDTQDDPQAIIIWDILTGHKKRGFHCESSAHWPIFKWSHDGKFFARMTLDTLSIYETPSMGLLDKKSLKISGIKDFSWSPGGNIIAFWVPEDKDIPARVTLMQLPTRQEIRVRNLFNVVDCKLHWQKNGDYLCVKVDRTPKGTQGVVTNFEIFRMREKQVPVDVVEMKETIIAFAWEPNGSKFAVLHGEAPRISVSFYHVKNNGKIELIKMFDKQQANTIFWSPQGQFVVLAGLRSMNGALAFVDTSDCTVMNIAEHYMASDVEWDPTGRYVVTSVSWWSHKVDNAYWLWTFQGRLLQKNNKDRFCQLLWRPRPPTLLSQEQIKQIKKDLKKYSKIFEQKDRLSQSKASKELVERRRTMMEDFRKYRKMAQELYMEQKNERLELRGGVDTDELDSNVDDWEEETIEFFVTEEIIPLGNQE 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:10)
[INFO] FoldX: Starting FoldX energy minimization (00:00:10)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:48:55)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/727fd4d652c106/tmp/folded.pdb (00:48:55)
[INFO] Main: Simulation completed successfully. (01:04:38)
|
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 | -0.0368 | |
| 2 | Q | A | -1.6719 | |
| 3 | D | A | -2.4665 | |
| 4 | A | A | -1.9650 | |
| 5 | E | A | -2.5613 | |
| 6 | N | A | -1.0677 | |
| 7 | V | A | 1.1705 | |
| 8 | A | A | 1.2030 | |
| 9 | V | A | 1.5486 | |
| 10 | P | A | -0.2656 | |
| 11 | E | A | -1.5323 | |
| 12 | A | A | -1.2516 | |
| 13 | A | A | -1.8698 | |
| 14 | E | A | -3.0876 | |
| 15 | E | A | -3.5694 | |
| 16 | R | A | -3.5265 | |
| 17 | A | A | -2.5146 | |
| 18 | E | A | -2.3908 | |
| 19 | P | A | -1.7738 | |
| 20 | G | A | -1.8780 | |
| 21 | Q | A | -2.3409 | |
| 22 | Q | A | -2.5866 | |
| 23 | Q | A | -2.2340 | |
| 24 | P | A | -1.0371 | |
| 25 | A | A | -0.6601 | |
| 26 | A | A | -0.9179 | |
| 27 | E | A | -1.9825 | |
| 28 | P | A | -1.2769 | |
| 29 | P | A | -1.0741 | |
| 30 | P | A | -1.0452 | |
| 31 | A | A | -0.9781 | |
| 32 | E | A | -1.5163 | |
| 33 | G | A | -0.3875 | |
| 34 | L | A | 1.1034 | |
| 35 | L | A | 1.0010 | |
| 36 | R | A | -0.8566 | |
| 37 | P | A | -0.6834 | |
| 38 | A | A | -0.5685 | |
| 39 | G | A | -0.7407 | |
| 40 | P | A | -0.7766 | |
| 41 | G | A | -0.9157 | |
| 42 | A | A | -0.8527 | |
| 43 | P | A | -1.2401 | |
| 44 | E | A | -1.9892 | |
| 45 | A | A | -1.0278 | |
| 46 | A | A | -0.8397 | |
| 47 | G | A | -1.0541 | |
| 48 | T | A | -1.1494 | |
| 49 | E | A | -1.9617 | |
| 50 | A | A | -1.0853 | |
| 51 | S | A | -1.0415 | |
| 52 | S | A | -1.5724 | |
| 53 | E | A | -2.6474 | |
| 54 | E | A | -2.1527 | |
| 55 | V | A | 0.7208 | |
| 56 | G | A | 0.6034 | |
| 57 | I | A | 1.7943 | |
| 58 | A | A | -0.0373 | |
| 59 | E | A | -1.4692 | |
| 60 | A | A | -1.1075 | |
| 61 | G | A | -1.3215 | |
| 62 | P | A | -1.7665 | |
| 63 | E | A | -2.4440 | |
| 64 | S | A | -1.8872 | |
| 65 | E | A | -2.1476 | |
| 66 | V | A | -0.5336 | |
| 67 | R | A | -1.9856 | |
| 68 | T | A | -1.7576 | |
| 69 | E | A | -2.1243 | |
| 70 | P | A | -1.4958 | |
| 71 | A | A | -0.9409 | |
| 72 | A | A | -1.3791 | |
| 73 | E | A | -2.2630 | |
| 74 | A | A | -1.6885 | |
| 75 | E | A | -2.2721 | |
| 76 | A | A | -1.1101 | |
| 77 | A | A | -0.5075 | |
| 78 | S | A | -0.7146 | |
| 79 | G | A | -0.7133 | |
| 80 | P | A | -1.0394 | |
| 81 | S | A | -1.3560 | |
| 82 | E | A | -2.1503 | |
| 83 | S | A | -1.4073 | |
| 84 | P | A | -0.9196 | |
| 85 | S | A | -0.5549 | |
| 86 | P | A | -0.5245 | |
| 87 | P | A | -0.3828 | |
| 88 | A | A | -0.4806 | |
| 89 | A | A | -1.2662 | |
| 90 | E | A | -2.3354 | |
| 91 | E | A | -2.0275 | |
| 92 | L | A | 0.0017 | |
| 93 | P | A | -0.1170 | |
| 94 | G | A | -0.5421 | |
| 95 | S | A | -0.8227 | |
| 96 | H | A | -1.5675 | |
| 97 | A | A | -1.4489 | |
| 98 | E | A | -2.1866 | |
| 99 | P | A | -0.8642 | |
| 100 | P | A | 0.0063 | |
| 101 | V | A | 1.4744 | |
| 102 | P | A | 0.4408 | |
| 103 | A | A | -0.3841 | |
| 104 | Q | A | -1.8435 | |
| 105 | G | A | -1.9630 | |
| 106 | E | A | -2.3107 | |
| 107 | A | A | -1.1516 | |
| 108 | P | A | -1.2052 | |
| 109 | G | A | -1.7108 | |
| 110 | E | A | -2.7239 | |
| 111 | Q | A | -2.5895 | |
| 112 | A | A | -2.4708 | |
| 113 | R | A | -3.5041 | |
| 114 | D | A | -4.1219 | |
| 115 | E | A | -4.1636 | |
| 116 | R | A | -3.6221 | |
| 117 | S | A | -2.5272 | |
| 118 | D | A | -2.7390 | |
| 119 | S | A | -2.0680 | |
| 120 | R | A | -2.5064 | |
| 121 | A | A | -1.4624 | |
| 122 | Q | A | -1.1214 | |
| 123 | A | A | 0.3107 | |
| 124 | V | A | 1.0740 | |
| 125 | S | A | -0.6274 | |
| 126 | E | A | -2.5208 | |
| 127 | D | A | -2.8832 | |
| 128 | A | A | -1.4822 | |
| 129 | G | A | -1.2794 | |
| 130 | G | A | -1.8102 | |
| 131 | N | A | -2.8103 | |
| 132 | E | A | -3.2423 | |
| 133 | G | A | -2.8178 | |
| 134 | R | A | -2.8601 | |
| 135 | A | A | -1.4318 | |
| 136 | A | A | -1.6450 | |
| 137 | E | A | -2.5855 | |
| 138 | A | A | -1.9975 | |
| 139 | E | A | -2.9015 | |
| 140 | P | A | -2.0493 | |
| 141 | R | A | -2.2165 | |
| 142 | A | A | -0.9431 | |
| 143 | L | A | -0.1296 | |
| 144 | E | A | -2.1777 | |
| 145 | N | A | -2.4646 | |
| 146 | G | A | -2.3439 | |
| 147 | D | A | -3.2299 | |
| 148 | A | A | -2.4667 | |
| 149 | D | A | -3.2935 | |
| 150 | E | A | -2.8238 | |
| 151 | P | A | -1.2248 | |
| 152 | S | A | -0.4893 | |
| 153 | F | A | 0.9229 | |
| 154 | S | A | -0.3915 | |
| 155 | D | A | -1.8266 | |
| 156 | P | A | -1.6581 | |
| 157 | E | A | -2.5292 | |
| 158 | D | A | -1.9982 | |
| 159 | F | A | -0.1677 | |
| 160 | V | A | 0.3466 | |
| 161 | D | A | -1.8518 | |
| 162 | D | A | -1.9811 | |
| 163 | V | A | -1.5990 | |
| 164 | S | A | -2.3290 | |
| 165 | E | A | -3.0688 | |
| 166 | E | A | -2.9878 | |
| 167 | E | A | -2.6179 | |
| 168 | L | A | -0.2789 | |
| 169 | L | A | -0.6538 | |
| 170 | G | A | -1.9391 | |
| 171 | D | A | -2.2023 | |
| 172 | V | A | -0.4165 | |
| 173 | L | A | -1.8533 | |
| 174 | K | A | -3.1771 | |
| 175 | D | A | -3.4556 | |
| 176 | R | A | -3.7713 | |
| 177 | P | A | -3.4356 | |
| 178 | Q | A | -3.7605 | |
| 179 | E | A | -3.1842 | |
| 180 | A | A | -2.2886 | |
| 181 | D | A | -3.2811 | |
| 182 | G | A | -1.9626 | |
| 183 | I | A | -0.7752 | |
| 184 | D | A | -1.2740 | |
| 185 | S | A | -0.7488 | |
| 186 | V | A | -0.1946 | |
| 187 | I | A | 0.0000 | |
| 188 | V | A | 0.0000 | |
| 189 | V | A | 0.0000 | |
| 190 | D | A | -2.0205 | |
| 191 | N | A | -2.3388 | |
| 192 | V | A | 0.0000 | |
| 193 | P | A | 0.0000 | |
| 194 | Q | A | -2.0579 | |
| 195 | V | A | 0.0000 | |
| 196 | G | A | -2.8680 | |
| 197 | P | A | -2.7211 | |
| 198 | D | A | -3.4585 | |
| 199 | R | A | -4.2028 | |
| 200 | L | A | -3.2422 | |
| 201 | E | A | -3.8902 | |
| 202 | K | A | -3.7944 | |
| 203 | L | A | 0.0000 | |
| 204 | K | A | -2.3985 | |
| 205 | N | A | -2.2649 | |
| 206 | V | A | -1.3966 | |
| 207 | I | A | 0.0000 | |
| 208 | H | A | -2.0779 | |
| 209 | K | A | -2.2627 | |
| 210 | I | A | -1.0401 | |
| 211 | F | A | 0.0000 | |
| 212 | S | A | -1.8490 | |
| 213 | K | A | -2.2490 | |
| 214 | F | A | -1.2883 | |
| 215 | G | A | -1.5340 | |
| 216 | K | A | -2.1826 | |
| 217 | I | A | -1.5194 | |
| 218 | T | A | -1.3001 | |
| 219 | N | A | -1.4258 | |
| 220 | D | A | -0.5228 | |
| 221 | F | A | 1.0970 | |
| 222 | Y | A | 0.0000 | |
| 223 | P | A | -1.1469 | |
| 224 | E | A | -3.6680 | |
| 225 | E | A | -4.1842 | |
| 226 | D | A | -3.6799 | |
| 227 | G | A | -3.0987 | |
| 228 | K | A | -3.5365 | |
| 229 | T | A | 0.0000 | |
| 230 | K | A | -2.6726 | |
| 231 | G | A | -1.5405 | |
| 232 | Y | A | -0.7827 | |
| 233 | I | A | 0.0000 | |
| 234 | F | A | 0.5808 | |
| 235 | L | A | 0.0000 | |
| 236 | E | A | -1.1157 | |
| 237 | Y | A | 0.0000 | |
| 238 | A | A | -0.7836 | |
| 239 | S | A | -0.6563 | |
| 240 | P | A | -0.9171 | |
| 241 | A | A | -0.4660 | |
| 242 | H | A | -1.3192 | |
| 243 | A | A | 0.0000 | |
| 244 | V | A | -0.5913 | |
| 245 | D | A | -1.7812 | |
| 246 | A | A | 0.0000 | |
| 247 | V | A | -1.6461 | |
| 248 | K | A | -2.7406 | |
| 249 | N | A | -2.3461 | |
| 250 | A | A | 0.0000 | |
| 251 | D | A | -2.4224 | |
| 252 | G | A | -1.4511 | |
| 253 | Y | A | -0.9577 | |
| 254 | K | A | -2.6342 | |
| 255 | L | A | -1.6043 | |
| 256 | D | A | -3.1050 | |
| 257 | K | A | -3.3771 | |
| 258 | Q | A | -2.9823 | |
| 259 | H | A | -2.7830 | |
| 260 | T | A | -2.4027 | |
| 261 | F | A | 0.0000 | |
| 262 | R | A | -2.5986 | |
| 263 | V | A | 0.0000 | |
| 264 | N | A | -0.5729 | |
| 265 | L | A | 0.5741 | |
| 266 | F | A | 0.5027 | |
| 267 | T | A | -0.3649 | |
| 268 | D | A | -0.4866 | |
| 269 | F | A | 0.0312 | |
| 270 | D | A | -1.2522 | |
| 271 | K | A | -1.0240 | |
| 272 | Y | A | 1.1823 | |
| 273 | M | A | 1.1953 | |
| 274 | T | A | 0.5464 | |
| 275 | I | A | 1.3624 | |
| 276 | S | A | -0.4048 | |
| 277 | D | A | -2.1638 | |
| 278 | E | A | -2.1274 | |
| 279 | W | A | -0.3259 | |
| 280 | D | A | -1.2980 | |
| 281 | I | A | 0.4011 | |
| 282 | P | A | -1.1122 | |
| 283 | E | A | -2.8643 | |
| 284 | K | A | -2.7164 | |
| 285 | Q | A | -2.4209 | |
| 286 | P | A | -1.2754 | |
| 287 | F | A | -0.0054 | |
| 288 | K | A | -1.7902 | |
| 289 | D | A | -2.1490 | |
| 290 | L | A | -1.3304 | |
| 291 | G | A | -1.9130 | |
| 292 | N | A | -2.1273 | |
| 293 | L | A | -1.3550 | |
| 294 | R | A | -1.6684 | |
| 295 | Y | A | -1.5406 | |
| 296 | W | A | 0.0000 | |
| 297 | L | A | -0.8226 | |
| 298 | E | A | -2.1786 | |
| 299 | E | A | -1.8058 | |
| 300 | A | A | -1.4362 | |
| 301 | E | A | -2.3566 | |
| 302 | C | A | -1.1420 | |
| 303 | R | A | -1.0620 | |
| 304 | D | A | 0.0000 | |
| 305 | Q | A | 0.0000 | |
| 306 | Y | A | 0.0000 | |
| 307 | S | A | 0.0000 | |
| 308 | V | A | 0.0000 | |
| 309 | I | A | 0.0000 | |
| 310 | F | A | 0.0000 | |
| 311 | E | A | -1.8677 | |
| 312 | S | A | -1.2843 | |
| 313 | G | A | -1.8864 | |
| 314 | D | A | -2.8226 | |
| 315 | R | A | -2.6992 | |
| 316 | T | A | 0.0000 | |
| 317 | S | A | 0.0000 | |
| 318 | I | A | 0.0000 | |
| 319 | F | A | 0.0832 | |
| 320 | W | A | 0.0000 | |
| 321 | N | A | 0.0000 | |
| 322 | D | A | -0.6771 | |
| 323 | V | A | -0.1006 | |
| 324 | K | A | -1.0986 | |
| 325 | D | A | -1.8560 | |
| 326 | P | A | -0.3556 | |
| 327 | V | A | 0.8268 | |
| 328 | S | A | 0.1072 | |
| 329 | I | A | -0.1732 | |
| 330 | E | A | -1.3755 | |
| 331 | E | A | -2.4187 | |
| 332 | R | A | -2.2490 | |
| 333 | A | A | -2.1791 | |
| 334 | R | A | -3.2251 | |
| 335 | W | A | 0.0000 | |
| 336 | T | A | 0.0000 | |
| 337 | E | A | -2.4558 | |
| 338 | T | A | -1.2396 | |
| 339 | Y | A | -0.4012 | |
| 340 | V | A | 0.0000 | |
| 341 | R | A | -0.8609 | |
| 342 | W | A | 0.0000 | |
| 343 | S | A | 0.0000 | |
| 344 | P | A | -0.5234 | |
| 345 | K | A | -0.7354 | |
| 346 | G | A | 0.0000 | |
| 347 | T | A | 0.0000 | |
| 348 | Y | A | 0.0000 | |
| 349 | L | A | 0.0000 | |
| 350 | A | A | 0.0000 | |
| 351 | T | A | 0.0000 | |
| 352 | F | A | 0.0000 | |
| 353 | H | A | -2.4582 | |
| 354 | Q | A | -2.8740 | |
| 355 | R | A | -3.1350 | |
| 356 | G | A | 0.0000 | |
| 357 | I | A | 0.0000 | |
| 358 | A | A | 0.0000 | |
| 359 | L | A | 0.0000 | |
| 360 | W | A | -1.3038 | |
| 361 | G | A | 0.0000 | |
| 362 | G | A | 0.0000 | |
| 363 | E | A | -3.1672 | |
| 364 | K | A | -3.0820 | |
| 365 | F | A | 0.0000 | |
| 366 | K | A | -2.6819 | |
| 367 | Q | A | -1.9188 | |
| 368 | I | A | -0.7788 | |
| 369 | Q | A | -1.4511 | |
| 370 | R | A | -2.4652 | |
| 371 | F | A | 0.0000 | |
| 372 | S | A | -1.8640 | |
| 373 | H | A | -1.8571 | |
| 374 | Q | A | -2.2541 | |
| 375 | G | A | -1.0838 | |
| 376 | V | A | -0.7923 | |
| 377 | Q | A | -0.4048 | |
| 378 | L | A | 0.0144 | |
| 379 | I | A | 0.0000 | |
| 380 | D | A | -0.5014 | |
| 381 | F | A | 0.0000 | |
| 382 | S | A | 0.0000 | |
| 383 | P | A | -0.8383 | |
| 384 | C | A | -0.7904 | |
| 385 | E | A | 0.0000 | |
| 386 | R | A | -0.4478 | |
| 387 | Y | A | 0.0000 | |
| 388 | L | A | 0.0000 | |
| 389 | V | A | 0.0000 | |
| 390 | T | A | 0.0000 | |
| 391 | F | A | 0.1144 | |
| 392 | S | A | 0.0000 | |
| 393 | P | A | 0.3862 | |
| 394 | L | A | 1.1535 | |
| 395 | M | A | -0.2175 | |
| 396 | D | A | -1.9295 | |
| 397 | T | A | -2.2913 | |
| 398 | Q | A | -2.8483 | |
| 399 | D | A | -3.4471 | |
| 400 | D | A | -3.4342 | |
| 401 | P | A | -2.0353 | |
| 402 | Q | A | -1.8457 | |
| 403 | A | A | 0.0000 | |
| 404 | I | A | 0.0000 | |
| 405 | I | A | 0.0000 | |
| 406 | I | A | 0.0000 | |
| 407 | W | A | 0.0000 | |
| 408 | D | A | 0.0000 | |
| 409 | I | A | 0.0000 | |
| 410 | L | A | 1.1633 | |
| 411 | T | A | -0.0099 | |
| 412 | G | A | -0.8614 | |
| 413 | H | A | -1.9150 | |
| 414 | K | A | -2.2894 | |
| 415 | K | A | -2.2769 | |
| 416 | R | A | -2.0360 | |
| 417 | G | A | -1.4475 | |
| 418 | F | A | -1.0767 | |
| 419 | H | A | -1.5889 | |
| 420 | C | A | -1.0596 | |
| 421 | E | A | -2.1404 | |
| 422 | S | A | -1.3856 | |
| 423 | S | A | -0.7970 | |
| 424 | A | A | -1.0084 | |
| 425 | H | A | -1.0418 | |
| 426 | W | A | -0.3679 | |
| 427 | P | A | -0.3674 | |
| 428 | I | A | 0.0000 | |
| 429 | F | A | 0.0000 | |
| 430 | K | A | -0.4951 | |
| 431 | W | A | 0.0000 | |
| 432 | S | A | 0.0000 | |
| 433 | H | A | -1.9254 | |
| 434 | D | A | -2.1594 | |
| 435 | G | A | 0.0000 | |
| 436 | K | A | -1.5930 | |
| 437 | F | A | 0.0000 | |
| 438 | F | A | 0.0000 | |
| 439 | A | A | 0.0000 | |
| 440 | R | A | -0.1812 | |
| 441 | M | A | -0.0604 | |
| 442 | T | A | -0.2243 | |
| 443 | L | A | 0.5985 | |
| 444 | D | A | -0.8271 | |
| 445 | T | A | -0.6510 | |
| 446 | L | A | 0.0000 | |
| 447 | S | A | -0.7288 | |
| 448 | I | A | 0.0000 | |
| 449 | Y | A | -0.9484 | |
| 450 | E | A | -1.1789 | |
| 451 | T | A | -0.7893 | |
| 452 | P | A | -0.8730 | |
| 453 | S | A | -0.7696 | |
| 454 | M | A | 0.0000 | |
| 455 | G | A | -0.9090 | |
| 456 | L | A | -1.3330 | |
| 457 | L | A | 0.0000 | |
| 458 | D | A | -3.1973 | |
| 459 | K | A | -3.2382 | |
| 460 | K | A | -3.2224 | |
| 461 | S | A | -1.8173 | |
| 462 | L | A | -1.1884 | |
| 463 | K | A | -1.8963 | |
| 464 | I | A | -0.7350 | |
| 465 | S | A | -1.0510 | |
| 466 | G | A | -1.2430 | |
| 467 | I | A | 0.0000 | |
| 468 | K | A | -2.0502 | |
| 469 | D | A | -1.6809 | |
| 470 | F | A | 0.0000 | |
| 471 | S | A | -0.2950 | |
| 472 | W | A | 0.0000 | |
| 473 | S | A | 0.0000 | |
| 474 | P | A | -1.6984 | |
| 475 | G | A | -1.7651 | |
| 476 | G | A | -1.0916 | |
| 477 | N | A | -0.9524 | |
| 478 | I | A | -0.4382 | |
| 479 | I | A | 0.0000 | |
| 480 | A | A | 0.0000 | |
| 481 | F | A | 0.0000 | |
| 482 | W | A | 0.0000 | |
| 483 | V | A | 0.0000 | |
| 484 | P | A | -1.1032 | |
| 485 | E | A | -1.7561 | |
| 486 | D | A | -3.0452 | |
| 487 | K | A | -3.1230 | |
| 488 | D | A | -2.3492 | |
| 489 | I | A | -0.2093 | |
| 490 | P | A | -0.4431 | |
| 491 | A | A | 0.0000 | |
| 492 | R | A | -0.1674 | |
| 493 | V | A | 0.0000 | |
| 494 | T | A | 0.0000 | |
| 495 | L | A | 0.0000 | |
| 496 | M | A | 0.0000 | |
| 497 | Q | A | -0.9531 | |
| 498 | L | A | 0.0000 | |
| 499 | P | A | -0.9437 | |
| 500 | T | A | -0.8350 | |
| 501 | R | A | -1.1201 | |
| 502 | Q | A | -1.7548 | |
| 503 | E | A | -1.3053 | |
| 504 | I | A | -0.3289 | |
| 505 | R | A | -0.6953 | |
| 506 | V | A | -0.1696 | |
| 507 | R | A | -0.6541 | |
| 508 | N | A | -0.2488 | |
| 509 | L | A | 0.0000 | |
| 510 | F | A | 1.7304 | |
| 511 | N | A | 0.2902 | |
| 512 | V | A | 0.9581 | |
| 513 | V | A | 1.6389 | |
| 514 | D | A | -0.2649 | |
| 515 | C | A | 0.0000 | |
| 516 | K | A | -1.6227 | |
| 517 | L | A | -0.6561 | |
| 518 | H | A | -0.5912 | |
| 519 | W | A | -0.7999 | |
| 520 | Q | A | 0.0000 | |
| 521 | K | A | -2.8158 | |
| 522 | N | A | -2.6978 | |
| 523 | G | A | 0.0000 | |
| 524 | D | A | -1.7825 | |
| 525 | Y | A | 0.0000 | |
| 526 | L | A | 0.0000 | |
| 527 | C | A | 0.0000 | |
| 528 | V | A | 0.0000 | |
| 529 | K | A | -0.7653 | |
| 530 | V | A | 0.0000 | |
| 531 | D | A | 0.1581 | |
| 532 | R | A | 0.3852 | |
| 533 | T | A | 0.0087 | |
| 534 | P | A | -0.9456 | |
| 535 | K | A | -2.3023 | |
| 536 | G | A | -1.6280 | |
| 537 | T | A | -1.1707 | |
| 538 | Q | A | -1.2961 | |
| 539 | G | A | -0.7325 | |
| 540 | V | A | 0.9187 | |
| 541 | V | A | -0.5671 | |
| 542 | T | A | 0.0000 | |
| 543 | N | A | 0.0000 | |
| 544 | F | A | 0.0000 | |
| 545 | E | A | 0.0000 | |
| 546 | I | A | 0.0000 | |
| 547 | F | A | 0.0000 | |
| 548 | R | A | -1.2710 | |
| 549 | M | A | -1.6014 | |
| 550 | R | A | -2.7779 | |
| 551 | E | A | -2.7706 | |
| 552 | K | A | -3.0496 | |
| 553 | Q | A | -2.3594 | |
| 554 | V | A | 0.0000 | |
| 555 | P | A | -1.0667 | |
| 556 | V | A | 0.3952 | |
| 557 | D | A | 0.4101 | |
| 558 | V | A | 1.3808 | |
| 559 | V | A | 0.1473 | |
| 560 | E | A | -1.3117 | |
| 561 | M | A | 0.0000 | |
| 562 | K | A | -2.4419 | |
| 563 | E | A | -2.3649 | |
| 564 | T | A | -0.9268 | |
| 565 | I | A | 0.0000 | |
| 566 | I | A | 0.6537 | |
| 567 | A | A | 0.5489 | |
| 568 | F | A | 0.3161 | |
| 569 | A | A | 0.1680 | |
| 570 | W | A | 0.0000 | |
| 571 | E | A | 0.0000 | |
| 572 | P | A | 0.0000 | |
| 573 | N | A | -2.5240 | |
| 574 | G | A | -1.5696 | |
| 575 | S | A | -1.1191 | |
| 576 | K | A | -0.6172 | |
| 577 | F | A | 0.0000 | |
| 578 | A | A | 0.0000 | |
| 579 | V | A | 0.0000 | |
| 580 | L | A | 0.0000 | |
| 581 | H | A | 0.0000 | |
| 582 | G | A | 0.0000 | |
| 583 | E | A | -2.4480 | |
| 584 | A | A | -1.9615 | |
| 585 | P | A | -2.1645 | |
| 586 | R | A | -3.6032 | |
| 587 | I | A | 0.0000 | |
| 588 | S | A | 0.0000 | |
| 589 | V | A | 0.0000 | |
| 590 | S | A | 0.0000 | |
| 591 | F | A | 0.0000 | |
| 592 | Y | A | 0.1558 | |
| 593 | H | A | -0.9025 | |
| 594 | V | A | 0.0000 | |
| 595 | K | A | -2.7215 | |
| 596 | N | A | -2.6250 | |
| 597 | N | A | -2.6404 | |
| 598 | G | A | 0.0000 | |
| 599 | K | A | -2.5840 | |
| 600 | I | A | -1.2475 | |
| 601 | E | A | -1.2083 | |
| 602 | L | A | 0.5971 | |
| 603 | I | A | 0.7428 | |
| 604 | K | A | -0.1077 | |
| 605 | M | A | 0.6168 | |
| 606 | F | A | -0.4781 | |
| 607 | D | A | -2.3080 | |
| 608 | K | A | -3.2993 | |
| 609 | Q | A | -2.3957 | |
| 610 | Q | A | -2.4101 | |
| 611 | A | A | 0.0000 | |
| 612 | N | A | -0.7475 | |
| 613 | T | A | -0.0023 | |
| 614 | I | A | 0.0000 | |
| 615 | F | A | 0.5982 | |
| 616 | W | A | 0.0000 | |
| 617 | S | A | 0.0000 | |
| 618 | P | A | -1.1756 | |
| 619 | Q | A | -1.7508 | |
| 620 | G | A | 0.0000 | |
| 621 | Q | A | -1.3293 | |
| 622 | F | A | -0.2778 | |
| 623 | V | A | 0.0000 | |
| 624 | V | A | 0.0000 | |
| 625 | L | A | 0.0000 | |
| 626 | A | A | 0.0000 | |
| 627 | G | A | 0.0000 | |
| 628 | L | A | 0.0000 | |
| 629 | R | A | -1.8498 | |
| 630 | S | A | -0.6869 | |
| 631 | M | A | 0.3678 | |
| 632 | N | A | -0.6657 | |
| 633 | G | A | 0.0000 | |
| 634 | A | A | -0.7848 | |
| 635 | L | A | 0.0000 | |
| 636 | A | A | 0.0000 | |
| 637 | F | A | 0.0000 | |
| 638 | V | A | 0.0000 | |
| 639 | D | A | -0.7279 | |
| 640 | T | A | 0.0000 | |
| 641 | S | A | -1.2924 | |
| 642 | D | A | -1.9290 | |
| 643 | C | A | 0.0000 | |
| 644 | T | A | -0.4888 | |
| 645 | V | A | 0.5585 | |
| 646 | M | A | 0.3081 | |
| 647 | N | A | 0.2961 | |
| 648 | I | A | 1.2206 | |
| 649 | A | A | -0.2240 | |
| 650 | E | A | -1.2252 | |
| 651 | H | A | 0.0000 | |
| 652 | Y | A | -0.0171 | |
| 653 | M | A | -0.5084 | |
| 654 | A | A | 0.0000 | |
| 655 | S | A | 0.0000 | |
| 656 | D | A | -1.5105 | |
| 657 | V | A | 0.0000 | |
| 658 | E | A | -0.5099 | |
| 659 | W | A | 0.0000 | |
| 660 | D | A | 0.0000 | |
| 661 | P | A | -0.6100 | |
| 662 | T | A | -0.6810 | |
| 663 | G | A | 0.0000 | |
| 664 | R | A | -0.6727 | |
| 665 | Y | A | -0.1814 | |
| 666 | V | A | 0.0000 | |
| 667 | V | A | 0.0000 | |
| 668 | T | A | 0.0000 | |
| 669 | S | A | 0.0000 | |
| 670 | V | A | 0.0000 | |
| 671 | S | A | 0.0000 | |
| 672 | W | A | -0.3814 | |
| 673 | W | A | 0.7364 | |
| 674 | S | A | -0.1340 | |
| 675 | H | A | -0.7518 | |
| 676 | K | A | -1.3980 | |
| 677 | V | A | -0.2373 | |
| 678 | D | A | -1.8874 | |
| 679 | N | A | 0.0000 | |
| 680 | A | A | 0.0000 | |
| 681 | Y | A | 0.0000 | |
| 682 | W | A | -0.7330 | |
| 683 | L | A | 0.0000 | |
| 684 | W | A | 0.0000 | |
| 685 | T | A | -0.3658 | |
| 686 | F | A | -0.0335 | |
| 687 | Q | A | -0.8305 | |
| 688 | G | A | 0.0000 | |
| 689 | R | A | -1.5053 | |
| 690 | L | A | -0.6970 | |
| 691 | L | A | -0.6679 | |
| 692 | Q | A | -1.6054 | |
| 693 | K | A | -2.3028 | |
| 694 | N | A | -2.1700 | |
| 695 | N | A | -2.8331 | |
| 696 | K | A | -2.5456 | |
| 697 | D | A | -2.9753 | |
| 698 | R | A | -2.2984 | |
| 699 | F | A | 0.0000 | |
| 700 | C | A | 0.0000 | |
| 701 | Q | A | -0.0961 | |
| 702 | L | A | 0.0000 | |
| 703 | L | A | -0.0679 | |
| 704 | W | A | 0.0000 | |
| 705 | R | A | 0.0000 | |
| 706 | P | A | -0.4640 | |
| 707 | R | A | -0.7353 | |
| 708 | P | A | -0.3782 | |
| 709 | P | A | -0.0460 | |
| 710 | T | A | 0.5855 | |
| 711 | L | A | 1.4762 | |
| 712 | L | A | 0.3540 | |
| 713 | S | A | -1.1535 | |
| 714 | Q | A | -2.4437 | |
| 715 | E | A | -3.6035 | |
| 716 | Q | A | -2.8685 | |
| 717 | I | A | -2.4582 | |
| 718 | K | A | -3.9128 | |
| 719 | Q | A | -3.5301 | |
| 720 | I | A | -2.1919 | |
| 721 | K | A | -3.2686 | |
| 722 | K | A | -3.3416 | |
| 723 | D | A | -2.1301 | |
| 724 | L | A | -1.2811 | |
| 725 | K | A | -2.3996 | |
| 726 | K | A | -1.9086 | |
| 727 | Y | A | -0.5613 | |
| 728 | S | A | -1.0087 | |
| 729 | K | A | -2.1989 | |
| 730 | I | A | -0.5330 | |
| 731 | F | A | -0.4658 | |
| 732 | E | A | -2.3402 | |
| 733 | Q | A | -2.6911 | |
| 734 | K | A | -3.1268 | |
| 735 | D | A | -3.7595 | |
| 736 | R | A | -3.5234 | |
| 737 | L | A | -1.7700 | |
| 738 | S | A | -2.4821 | |
| 739 | Q | A | -2.6931 | |
| 740 | S | A | -2.5647 | |
| 741 | K | A | -2.9722 | |
| 742 | A | A | -1.8509 | |
| 743 | S | A | -1.9193 | |
| 744 | K | A | -3.6843 | |
| 745 | E | A | -3.7943 | |
| 746 | L | A | -2.2139 | |
| 747 | V | A | -2.6745 | |
| 748 | E | A | -4.0294 | |
| 749 | R | A | -4.1659 | |
| 750 | R | A | -4.0869 | |
| 751 | R | A | -3.9478 | |
| 752 | T | A | -3.0009 | |
| 753 | M | A | -2.2552 | |
| 754 | M | A | -2.2043 | |
| 755 | E | A | -3.7154 | |
| 756 | D | A | -3.3938 | |
| 757 | F | A | -1.7190 | |
| 758 | R | A | -3.5771 | |
| 759 | K | A | -3.5276 | |
| 760 | Y | A | -1.7700 | |
| 761 | R | A | -3.3908 | |
| 762 | K | A | -3.4305 | |
| 763 | M | A | -1.0624 | |
| 764 | A | A | -1.3019 | |
| 765 | Q | A | -2.1513 | |
| 766 | E | A | -2.1146 | |
| 767 | L | A | -0.4783 | |
| 768 | Y | A | -0.4399 | |
| 769 | M | A | -1.0332 | |
| 770 | E | A | -2.4383 | |
| 771 | Q | A | -2.2190 | |
| 772 | K | A | -2.3847 | |
| 773 | N | A | -3.1792 | |
| 774 | E | A | -3.1258 | |
| 775 | R | A | -2.2301 | |
| 776 | L | A | -2.1123 | |
| 777 | E | A | -2.5962 | |
| 778 | L | A | -0.8199 | |
| 779 | R | A | -1.9582 | |
| 780 | G | A | -1.2296 | |
| 781 | G | A | -0.8930 | |
| 782 | V | A | 0.2235 | |
| 783 | D | A | -1.4491 | |
| 784 | T | A | -1.3984 | |
| 785 | D | A | -1.6346 | |
| 786 | E | A | -2.1870 | |
| 787 | L | A | -0.3516 | |
| 788 | D | A | -1.9511 | |
| 789 | S | A | -1.6043 | |
| 790 | N | A | -1.7222 | |
| 791 | V | A | -0.2817 | |
| 792 | D | A | -2.2692 | |
| 793 | D | A | -2.5686 | |
| 794 | W | A | -1.3846 | |
| 795 | E | A | -3.1674 | |
| 796 | E | A | -3.2101 | |
| 797 | E | A | -2.7509 | |
| 798 | T | A | -1.0294 | |
| 799 | I | A | 1.0570 | |
| 800 | E | A | 0.5627 | |
| 801 | F | A | 3.0134 | |
| 802 | F | A | 3.1559 | |
| 803 | V | A | 2.4362 | |
| 804 | T | A | 0.4463 | |
| 805 | E | A | -1.2786 | |
| 806 | E | A | -1.0438 | |
| 807 | I | A | 1.7692 | |
| 808 | I | A | 2.5229 | |
| 809 | P | A | 1.4893 | |
| 810 | L | A | 1.4939 | |
| 811 | G | A | -0.6784 | |
| 812 | N | A | -2.2665 | |
| 813 | Q | A | -2.5891 | |
| 814 | E | A | -2.8409 |
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 | -0.6371 | 7.0197 | View | CSV | PDB |
| 4.5 | -0.7584 | 6.8643 | View | CSV | PDB |
| 5.0 | -0.9127 | 6.6613 | View | CSV | PDB |
| 5.5 | -1.0734 | 6.448 | View | CSV | PDB |
| 6.0 | -1.2125 | 6.2715 | View | CSV | PDB |
| 6.5 | -1.3071 | 6.1392 | View | CSV | PDB |
| 7.0 | -1.3512 | 6.0652 | View | CSV | PDB |
| 7.5 | -1.3582 | 6.0339 | View | CSV | PDB |
| 8.0 | -1.3444 | 6.0228 | View | CSV | PDB |
| 8.5 | -1.3158 | 6.0192 | View | CSV | PDB |
| 9.0 | -1.2715 | 6.018 | 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