| Chain sequence(s) | MAERSGKIASGQVYIEVEYDYEYEAKDRKIVIRQGERYLLVKKTNDDWWQVRLDENSKAFYVPAQYVKEVTRKALMPPVKQTTGLPNNSMKTTQSMHLQRSTENVNKMPELSSFGKPSSSVQGTGLIRDANQNFGSNYNSGQTLNLSLDLTHNNGKFNSDSHSPKVSSQNRTRLFGHFPGPEFLDIEKTSFSQEQSCDSAGEGSERTHQDSESGDELSSSSTEQMRATTPPNQGRPDSPVYANLQELKISQSALPPLPGSPAIQVNGEWETHKDSSGRCYYYNRTTQERTWKPPRWARDVSTSRDFQSPGEQEPLSSEENYHSSCFSQSDSQCGSPPRGWSEELDERGHTLYTSDYTKEKWLKHVDDQGRQYYYSADGSRSEWELPKYNASSQQQREIIKSRSLDRRLQEPIVLTKWRHSTIVLDSNDKDSPTSTKLCLPENESPPTSTKHQDPGQEKYGLLNVTKITENGKKVRKNWLSSWAVLQGSSLLFTKTQGSSTSWFGSNQSKPEFTVDLKGAAIEMASKDKSSKKNVFELKTRQGTELLIQSDNDAVINDWFKVLSSTINNQVAEADEAAEEEAPDSPGVEKQDKEKDQKELKKLRSMKGSSMDSSEQKKTKKNLKKFLTRRPTLQAVREKGYIKDQVFGSNLANLCQRENGTVPKFVKLCIEHVEEHGLDVDGIYRVSGNLAVIQKLRFAVNHDEKLDLNDSKWEDIHVITGALKMFFRELPEPLFTFNHFNDFVNAIKQEPRQRVTAVKDLIRQLPKPNQDTMQILFRHLKRVIENGEKNRMTYQSIAIVFGPTLLKPERETGNIAVHTVYQNQIVELILLELSTVFGR 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 (00:44:19)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/46e62492c89f6c/tmp/folded.pdb (00:44:19)
[INFO] Main: Simulation completed successfully. (01:01:06)
|
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 | 0.4143 | |
| 2 | A | A | -0.7111 | |
| 3 | E | A | -2.5140 | |
| 4 | R | A | -3.0230 | |
| 5 | S | A | -1.9403 | |
| 6 | G | A | -1.5638 | |
| 7 | K | A | -1.2390 | |
| 8 | I | A | 0.8415 | |
| 9 | A | A | 0.1090 | |
| 10 | S | A | -0.3617 | |
| 11 | G | A | -0.6900 | |
| 12 | Q | A | -0.8853 | |
| 13 | V | A | -0.1796 | |
| 14 | Y | A | -0.1693 | |
| 15 | I | A | 0.0000 | |
| 16 | E | A | -2.1548 | |
| 17 | V | A | 0.0000 | |
| 18 | E | A | -2.2768 | |
| 19 | Y | A | -1.1793 | |
| 20 | D | A | -2.2708 | |
| 21 | Y | A | -1.1495 | |
| 22 | E | A | -2.2449 | |
| 23 | Y | A | -1.8542 | |
| 24 | E | A | -3.9175 | |
| 25 | A | A | -3.0579 | |
| 26 | K | A | -3.7808 | |
| 27 | D | A | -4.2564 | |
| 28 | R | A | -4.4249 | |
| 29 | K | A | -4.0039 | |
| 30 | I | A | 0.0000 | |
| 31 | V | A | -0.8655 | |
| 32 | I | A | 0.0000 | |
| 33 | R | A | -3.3279 | |
| 34 | Q | A | -3.1187 | |
| 35 | G | A | -2.6368 | |
| 36 | E | A | -2.8448 | |
| 37 | R | A | -2.8252 | |
| 38 | Y | A | 0.0000 | |
| 39 | L | A | 0.0000 | |
| 40 | L | A | -0.3923 | |
| 41 | V | A | -0.4560 | |
| 42 | K | A | -2.0006 | |
| 43 | K | A | -2.6105 | |
| 44 | T | A | -2.0535 | |
| 45 | N | A | -2.8853 | |
| 46 | D | A | -3.0810 | |
| 47 | D | A | -2.2375 | |
| 48 | W | A | -1.4501 | |
| 49 | W | A | -1.3634 | |
| 50 | Q | A | -0.7747 | |
| 51 | V | A | 0.0000 | |
| 52 | R | A | -1.2872 | |
| 53 | L | A | -0.7756 | |
| 54 | D | A | -2.5953 | |
| 55 | E | A | -3.0844 | |
| 56 | N | A | -2.8480 | |
| 57 | S | A | -2.2118 | |
| 58 | K | A | -2.3218 | |
| 59 | A | A | -1.1960 | |
| 60 | F | A | 0.1521 | |
| 61 | Y | A | 0.3357 | |
| 62 | V | A | 0.0000 | |
| 63 | P | A | 0.0000 | |
| 64 | A | A | -1.6748 | |
| 65 | Q | A | -1.5588 | |
| 66 | Y | A | -0.9708 | |
| 67 | V | A | 0.0000 | |
| 68 | K | A | -1.8831 | |
| 69 | E | A | -1.3704 | |
| 70 | V | A | -0.9086 | |
| 71 | T | A | -1.4179 | |
| 72 | R | A | -2.4009 | |
| 73 | K | A | -1.9894 | |
| 74 | A | A | -0.3451 | |
| 75 | L | A | 1.3754 | |
| 76 | M | A | 1.6593 | |
| 77 | P | A | 0.7758 | |
| 78 | P | A | 0.3962 | |
| 79 | V | A | 0.6016 | |
| 80 | K | A | -1.5343 | |
| 81 | Q | A | -1.6965 | |
| 82 | T | A | -0.9575 | |
| 83 | T | A | -0.2764 | |
| 84 | G | A | 0.1868 | |
| 85 | L | A | 0.8900 | |
| 86 | P | A | -0.5391 | |
| 87 | N | A | -1.8386 | |
| 88 | N | A | -1.9151 | |
| 89 | S | A | -0.8442 | |
| 90 | M | A | -0.1653 | |
| 91 | K | A | -1.2982 | |
| 92 | T | A | -1.0629 | |
| 93 | T | A | -1.1182 | |
| 94 | Q | A | -1.1378 | |
| 95 | S | A | -0.5857 | |
| 96 | M | A | 0.5452 | |
| 97 | H | A | 0.0768 | |
| 98 | L | A | 0.3068 | |
| 99 | Q | A | -1.6026 | |
| 100 | R | A | -2.2561 | |
| 101 | S | A | -1.7748 | |
| 102 | T | A | -1.7265 | |
| 103 | E | A | -2.1437 | |
| 104 | N | A | -1.6064 | |
| 105 | V | A | -0.2083 | |
| 106 | N | A | -1.3222 | |
| 107 | K | A | -1.4758 | |
| 108 | M | A | -0.6902 | |
| 109 | P | A | -0.6483 | |
| 110 | E | A | -1.0300 | |
| 111 | L | A | 0.4637 | |
| 112 | S | A | 0.4556 | |
| 113 | S | A | 0.8302 | |
| 114 | F | A | 1.1664 | |
| 115 | G | A | -0.2394 | |
| 116 | K | A | -1.6692 | |
| 117 | P | A | -1.2912 | |
| 118 | S | A | -0.8136 | |
| 119 | S | A | -0.0721 | |
| 120 | S | A | 0.3518 | |
| 121 | V | A | 0.9611 | |
| 122 | Q | A | -0.6514 | |
| 123 | G | A | -0.8508 | |
| 124 | T | A | -0.5026 | |
| 125 | G | A | 0.6897 | |
| 126 | L | A | 1.7790 | |
| 127 | I | A | 1.5217 | |
| 128 | R | A | -1.4529 | |
| 129 | D | A | -2.4538 | |
| 130 | A | A | -2.1607 | |
| 131 | N | A | -2.4438 | |
| 132 | Q | A | -2.0910 | |
| 133 | N | A | -1.3750 | |
| 134 | F | A | 0.8039 | |
| 135 | G | A | 0.0109 | |
| 136 | S | A | -0.3650 | |
| 137 | N | A | -1.0482 | |
| 138 | Y | A | -0.0203 | |
| 139 | N | A | -1.0952 | |
| 140 | S | A | -1.0542 | |
| 141 | G | A | -1.4090 | |
| 142 | Q | A | -1.2061 | |
| 143 | T | A | -0.2300 | |
| 144 | L | A | 0.9839 | |
| 145 | N | A | 0.2494 | |
| 146 | L | A | 1.4114 | |
| 147 | S | A | 0.5853 | |
| 148 | L | A | 1.1087 | |
| 149 | D | A | -0.3129 | |
| 150 | L | A | 0.7737 | |
| 151 | T | A | -0.3713 | |
| 152 | H | A | -1.7339 | |
| 153 | N | A | -2.5605 | |
| 154 | N | A | -2.7159 | |
| 155 | G | A | -1.7772 | |
| 156 | K | A | -1.5170 | |
| 157 | F | A | 0.3666 | |
| 158 | N | A | -1.2032 | |
| 159 | S | A | -1.4493 | |
| 160 | D | A | -2.4927 | |
| 161 | S | A | -1.6541 | |
| 162 | H | A | -1.6163 | |
| 163 | S | A | -1.2408 | |
| 164 | P | A | -1.0886 | |
| 165 | K | A | -1.0487 | |
| 166 | V | A | 0.7520 | |
| 167 | S | A | -0.0605 | |
| 168 | S | A | -0.7900 | |
| 169 | Q | A | -2.4651 | |
| 170 | N | A | -2.9473 | |
| 171 | R | A | -3.1804 | |
| 172 | T | A | -1.7958 | |
| 173 | R | A | -1.0084 | |
| 174 | L | A | 1.3345 | |
| 175 | F | A | 1.8646 | |
| 176 | G | A | 0.6759 | |
| 177 | H | A | 0.3345 | |
| 178 | F | A | 1.0941 | |
| 179 | P | A | 0.1921 | |
| 180 | G | A | -0.7073 | |
| 181 | P | A | -0.9742 | |
| 182 | E | A | -0.6573 | |
| 183 | F | A | 1.2641 | |
| 184 | L | A | 1.6108 | |
| 185 | D | A | 0.0483 | |
| 186 | I | A | 0.1045 | |
| 187 | E | A | -2.0234 | |
| 188 | K | A | -2.2469 | |
| 189 | T | A | -0.9689 | |
| 190 | S | A | 0.2638 | |
| 191 | F | A | 1.4441 | |
| 192 | S | A | -0.2119 | |
| 193 | Q | A | -2.0986 | |
| 194 | E | A | -3.1236 | |
| 195 | Q | A | -2.2392 | |
| 196 | S | A | -1.2092 | |
| 197 | C | A | -0.5484 | |
| 198 | D | A | -1.5783 | |
| 199 | S | A | -1.0168 | |
| 200 | A | A | -1.0268 | |
| 201 | G | A | -1.4585 | |
| 202 | E | A | -2.3067 | |
| 203 | G | A | -1.9357 | |
| 204 | S | A | -2.1688 | |
| 205 | E | A | -3.0201 | |
| 206 | R | A | -3.1043 | |
| 207 | T | A | -2.4258 | |
| 208 | H | A | -2.3912 | |
| 209 | Q | A | -2.7065 | |
| 210 | D | A | -3.1392 | |
| 211 | S | A | -2.3011 | |
| 212 | E | A | -2.5063 | |
| 213 | S | A | -1.7536 | |
| 214 | G | A | -2.2458 | |
| 215 | D | A | -2.6111 | |
| 216 | E | A | -2.0393 | |
| 217 | L | A | 0.1123 | |
| 218 | S | A | 0.0066 | |
| 219 | S | A | -0.1642 | |
| 220 | S | A | -0.5007 | |
| 221 | S | A | -0.9583 | |
| 222 | T | A | -1.4678 | |
| 223 | E | A | -2.2687 | |
| 224 | Q | A | -1.9938 | |
| 225 | M | A | -0.7685 | |
| 226 | R | A | -1.6080 | |
| 227 | A | A | -0.6811 | |
| 228 | T | A | -0.5463 | |
| 229 | T | A | -0.4070 | |
| 230 | P | A | -0.8198 | |
| 231 | P | A | -1.2680 | |
| 232 | N | A | -2.1541 | |
| 233 | Q | A | -2.5520 | |
| 234 | G | A | -2.5281 | |
| 235 | R | A | -2.8478 | |
| 236 | P | A | -2.3191 | |
| 237 | D | A | -2.2673 | |
| 238 | S | A | -0.8929 | |
| 239 | P | A | -0.2414 | |
| 240 | V | A | 0.6957 | |
| 241 | Y | A | -0.3083 | |
| 242 | A | A | -1.1255 | |
| 243 | N | A | -1.8038 | |
| 244 | L | A | -1.2003 | |
| 245 | Q | A | -2.3801 | |
| 246 | E | A | -2.6588 | |
| 247 | L | A | -1.5980 | |
| 248 | K | A | -2.3294 | |
| 249 | I | A | -0.6072 | |
| 250 | S | A | -0.8464 | |
| 251 | Q | A | -1.5314 | |
| 252 | S | A | -0.3853 | |
| 253 | A | A | 0.5094 | |
| 254 | L | A | 1.3406 | |
| 255 | P | A | 0.0000 | |
| 256 | P | A | 0.5065 | |
| 257 | L | A | 1.0540 | |
| 258 | P | A | -0.0562 | |
| 259 | G | A | -0.4832 | |
| 260 | S | A | -0.4255 | |
| 261 | P | A | -0.4284 | |
| 262 | A | A | 0.1977 | |
| 263 | I | A | 0.8410 | |
| 264 | Q | A | -0.1567 | |
| 265 | V | A | 0.1072 | |
| 266 | N | A | -1.2787 | |
| 267 | G | A | -1.4983 | |
| 268 | E | A | -2.0603 | |
| 269 | W | A | -1.6766 | |
| 270 | E | A | -0.6428 | |
| 271 | T | A | -0.0504 | |
| 272 | H | A | 0.0000 | |
| 273 | K | A | -1.9391 | |
| 274 | D | A | -1.6462 | |
| 275 | S | A | -1.1466 | |
| 276 | S | A | -1.2037 | |
| 277 | G | A | -1.6163 | |
| 278 | R | A | -1.9656 | |
| 279 | C | A | -1.1138 | |
| 280 | Y | A | 0.0000 | |
| 281 | Y | A | -1.0281 | |
| 282 | Y | A | 0.0000 | |
| 283 | N | A | 0.0000 | |
| 284 | R | A | -2.6737 | |
| 285 | T | A | -1.7794 | |
| 286 | T | A | -1.9337 | |
| 287 | Q | A | -2.6694 | |
| 288 | E | A | -2.7408 | |
| 289 | R | A | -1.4134 | |
| 290 | T | A | -0.6857 | |
| 291 | W | A | -0.4639 | |
| 292 | K | A | -1.8735 | |
| 293 | P | A | -1.2227 | |
| 294 | P | A | -1.3288 | |
| 295 | R | A | -2.0772 | |
| 296 | W | A | -1.3384 | |
| 297 | A | A | -1.3703 | |
| 298 | R | A | -2.4273 | |
| 299 | D | A | -1.7952 | |
| 300 | V | A | 0.4051 | |
| 301 | S | A | -0.2395 | |
| 302 | T | A | -0.4595 | |
| 303 | S | A | -1.3354 | |
| 304 | R | A | -2.4512 | |
| 305 | D | A | -1.9938 | |
| 306 | F | A | 0.0121 | |
| 307 | Q | A | -0.8282 | |
| 308 | S | A | -0.6751 | |
| 309 | P | A | -1.2339 | |
| 310 | G | A | -1.9157 | |
| 311 | E | A | -3.0925 | |
| 312 | Q | A | -3.2256 | |
| 313 | E | A | -2.6800 | |
| 314 | P | A | -0.6567 | |
| 315 | L | A | 0.9186 | |
| 316 | S | A | -0.0531 | |
| 317 | S | A | -1.3378 | |
| 318 | E | A | -3.2609 | |
| 319 | E | A | -3.2284 | |
| 320 | N | A | -2.2214 | |
| 321 | Y | A | -0.1888 | |
| 322 | H | A | -0.7931 | |
| 323 | S | A | -0.4393 | |
| 324 | S | A | 0.3073 | |
| 325 | C | A | 1.4599 | |
| 326 | F | A | 1.8570 | |
| 327 | S | A | 0.3115 | |
| 328 | Q | A | -1.3614 | |
| 329 | S | A | -1.9020 | |
| 330 | D | A | -2.5283 | |
| 331 | S | A | -1.6913 | |
| 332 | Q | A | -1.5111 | |
| 333 | C | A | -0.1762 | |
| 334 | G | A | -0.6236 | |
| 335 | S | A | -0.9323 | |
| 336 | P | A | -1.1951 | |
| 337 | P | A | -1.5147 | |
| 338 | R | A | -2.2716 | |
| 339 | G | A | -1.3795 | |
| 340 | W | A | 0.0000 | |
| 341 | S | A | -1.8472 | |
| 342 | E | A | -1.6092 | |
| 343 | E | A | -1.3644 | |
| 344 | L | A | -0.3161 | |
| 345 | D | A | -1.5950 | |
| 346 | E | A | -2.7859 | |
| 347 | R | A | -2.8746 | |
| 348 | G | A | -1.8052 | |
| 349 | H | A | -1.4893 | |
| 350 | T | A | -0.7935 | |
| 351 | L | A | -0.7459 | |
| 352 | Y | A | 0.0000 | |
| 353 | T | A | -1.7446 | |
| 354 | S | A | 0.0000 | |
| 355 | D | A | -1.3669 | |
| 356 | Y | A | 0.0620 | |
| 357 | T | A | -0.7675 | |
| 358 | K | A | -2.2295 | |
| 359 | E | A | -2.0690 | |
| 360 | K | A | -2.3887 | |
| 361 | W | A | 0.0000 | |
| 362 | L | A | 0.0000 | |
| 363 | K | A | -0.9232 | |
| 364 | H | A | -1.0005 | |
| 365 | V | A | -1.0787 | |
| 366 | D | A | -2.2472 | |
| 367 | D | A | -2.9180 | |
| 368 | Q | A | -2.9212 | |
| 369 | G | A | -2.5323 | |
| 370 | R | A | -2.9468 | |
| 371 | Q | A | -2.4044 | |
| 372 | Y | A | -1.0953 | |
| 373 | Y | A | 0.0000 | |
| 374 | Y | A | -1.2092 | |
| 375 | S | A | 0.0000 | |
| 376 | A | A | -1.5742 | |
| 377 | D | A | -2.6229 | |
| 378 | G | A | -1.8108 | |
| 379 | S | A | -1.7055 | |
| 380 | R | A | -2.0232 | |
| 381 | S | A | -1.4059 | |
| 382 | E | A | -1.6129 | |
| 383 | W | A | -0.6735 | |
| 384 | E | A | -1.9575 | |
| 385 | L | A | 0.0000 | |
| 386 | P | A | -1.4058 | |
| 387 | K | A | -2.2457 | |
| 388 | Y | A | -1.0200 | |
| 389 | N | A | -1.5411 | |
| 390 | A | A | -1.1274 | |
| 391 | S | A | -1.4704 | |
| 392 | S | A | -1.9795 | |
| 393 | Q | A | -3.0775 | |
| 394 | Q | A | -2.9377 | |
| 395 | Q | A | -2.7026 | |
| 396 | R | A | -3.2255 | |
| 397 | E | A | -2.6287 | |
| 398 | I | A | 0.3285 | |
| 399 | I | A | 0.4041 | |
| 400 | K | A | -1.7078 | |
| 401 | S | A | -1.0629 | |
| 402 | R | A | -1.8853 | |
| 403 | S | A | -1.2675 | |
| 404 | L | A | -0.2155 | |
| 405 | D | A | -2.3226 | |
| 406 | R | A | -3.1583 | |
| 407 | R | A | -2.6778 | |
| 408 | L | A | -1.0124 | |
| 409 | Q | A | -1.7647 | |
| 410 | E | A | -1.4238 | |
| 411 | P | A | 0.2864 | |
| 412 | I | A | 2.2497 | |
| 413 | V | A | 2.4677 | |
| 414 | L | A | 2.3027 | |
| 415 | T | A | 0.3658 | |
| 416 | K | A | -1.5940 | |
| 417 | W | A | -0.5831 | |
| 418 | R | A | -2.2812 | |
| 419 | H | A | -1.7621 | |
| 420 | S | A | -0.3793 | |
| 421 | T | A | 0.7758 | |
| 422 | I | A | 2.4157 | |
| 423 | V | A | 2.4296 | |
| 424 | L | A | 1.5732 | |
| 425 | D | A | -0.6833 | |
| 426 | S | A | -1.7440 | |
| 427 | N | A | -2.9979 | |
| 428 | D | A | -3.9396 | |
| 429 | K | A | -3.9988 | |
| 430 | D | A | -3.1827 | |
| 431 | S | A | -1.5488 | |
| 432 | P | A | -0.8249 | |
| 433 | T | A | -0.3717 | |
| 434 | S | A | -0.7035 | |
| 435 | T | A | -0.7000 | |
| 436 | K | A | -0.7783 | |
| 437 | L | A | 1.3193 | |
| 438 | C | A | 1.8488 | |
| 439 | L | A | 1.7215 | |
| 440 | P | A | -0.4219 | |
| 441 | E | A | -2.7948 | |
| 442 | N | A | -3.2791 | |
| 443 | E | A | -2.9854 | |
| 444 | S | A | -1.7751 | |
| 445 | P | A | -0.8856 | |
| 446 | P | A | -0.5053 | |
| 447 | T | A | -0.5522 | |
| 448 | S | A | -0.7420 | |
| 449 | T | A | -1.3357 | |
| 450 | K | A | -2.7657 | |
| 451 | H | A | -2.9573 | |
| 452 | Q | A | -3.0480 | |
| 453 | D | A | -3.1858 | |
| 454 | P | A | -2.1898 | |
| 455 | G | A | -2.4680 | |
| 456 | Q | A | -2.6700 | |
| 457 | E | A | -2.2612 | |
| 458 | K | A | -0.8557 | |
| 459 | Y | A | 1.2341 | |
| 460 | G | A | 1.3506 | |
| 461 | L | A | 1.4511 | |
| 462 | L | A | 0.0000 | |
| 463 | N | A | -0.1328 | |
| 464 | V | A | 0.0000 | |
| 465 | T | A | 0.0000 | |
| 466 | K | A | -1.5491 | |
| 467 | I | A | 0.0000 | |
| 468 | T | A | 0.0000 | |
| 469 | E | A | -3.4350 | |
| 470 | N | A | -3.5134 | |
| 471 | G | A | -3.1962 | |
| 472 | K | A | -3.5231 | |
| 473 | K | A | -3.4999 | |
| 474 | V | A | -2.5699 | |
| 475 | R | A | -2.5889 | |
| 476 | K | A | -2.1607 | |
| 477 | N | A | -1.5729 | |
| 478 | W | A | -0.3559 | |
| 479 | L | A | -0.0595 | |
| 480 | S | A | 0.0482 | |
| 481 | S | A | 0.0000 | |
| 482 | W | A | 0.6959 | |
| 483 | A | A | 0.0000 | |
| 484 | V | A | 0.5536 | |
| 485 | L | A | 0.0000 | |
| 486 | Q | A | -1.9178 | |
| 487 | G | A | -1.8379 | |
| 488 | S | A | -1.3664 | |
| 489 | S | A | -1.0694 | |
| 490 | L | A | 0.0000 | |
| 491 | L | A | 0.0476 | |
| 492 | F | A | 0.0000 | |
| 493 | T | A | -1.1162 | |
| 494 | K | A | -2.2870 | |
| 495 | T | A | -1.3571 | |
| 496 | Q | A | -1.9229 | |
| 497 | G | A | -1.4548 | |
| 498 | S | A | -1.0815 | |
| 499 | S | A | -0.6044 | |
| 500 | T | A | -0.0167 | |
| 501 | S | A | 0.6143 | |
| 502 | W | A | 1.8532 | |
| 503 | F | A | 2.0166 | |
| 504 | G | A | 0.3333 | |
| 505 | S | A | -0.8271 | |
| 506 | N | A | -2.1407 | |
| 507 | Q | A | -2.4147 | |
| 508 | S | A | -2.4791 | |
| 509 | K | A | -2.6176 | |
| 510 | P | A | -1.3861 | |
| 511 | E | A | -1.1481 | |
| 512 | F | A | -0.3814 | |
| 513 | T | A | -0.1268 | |
| 514 | V | A | 0.0000 | |
| 515 | D | A | -1.9681 | |
| 516 | L | A | 0.0000 | |
| 517 | K | A | -2.4229 | |
| 518 | G | A | -1.8789 | |
| 519 | A | A | 0.0000 | |
| 520 | A | A | -1.2633 | |
| 521 | I | A | -0.8848 | |
| 522 | E | A | -1.1840 | |
| 523 | M | A | 0.0602 | |
| 524 | A | A | -1.2429 | |
| 525 | S | A | -1.8418 | |
| 526 | K | A | -3.2079 | |
| 527 | D | A | -3.1418 | |
| 528 | K | A | -2.5176 | |
| 529 | S | A | -2.2945 | |
| 530 | S | A | -2.0940 | |
| 531 | K | A | -2.3453 | |
| 532 | K | A | -3.0488 | |
| 533 | N | A | -2.0866 | |
| 534 | V | A | 0.0000 | |
| 535 | F | A | 0.0000 | |
| 536 | E | A | 0.0000 | |
| 537 | L | A | 0.0000 | |
| 538 | K | A | -1.9241 | |
| 539 | T | A | -2.6177 | |
| 540 | R | A | -3.3672 | |
| 541 | Q | A | -3.2824 | |
| 542 | G | A | -3.0496 | |
| 543 | T | A | -2.8643 | |
| 544 | E | A | -2.1312 | |
| 545 | L | A | 0.0000 | |
| 546 | L | A | 0.0000 | |
| 547 | I | A | 0.0000 | |
| 548 | Q | A | 0.0000 | |
| 549 | S | A | 0.0000 | |
| 550 | D | A | -2.3802 | |
| 551 | N | A | -2.3815 | |
| 552 | D | A | -2.8097 | |
| 553 | A | A | -1.4607 | |
| 554 | V | A | -0.9091 | |
| 555 | I | A | 0.0000 | |
| 556 | N | A | -2.3744 | |
| 557 | D | A | -2.0186 | |
| 558 | W | A | 0.0000 | |
| 559 | F | A | -1.1900 | |
| 560 | K | A | -2.2307 | |
| 561 | V | A | 0.0000 | |
| 562 | L | A | 0.0000 | |
| 563 | S | A | -1.4000 | |
| 564 | S | A | -1.2627 | |
| 565 | T | A | -1.5204 | |
| 566 | I | A | 0.0000 | |
| 567 | N | A | -1.9475 | |
| 568 | N | A | -2.1351 | |
| 569 | Q | A | -1.8021 | |
| 570 | V | A | -0.9927 | |
| 571 | A | A | -1.8204 | |
| 572 | E | A | -2.7990 | |
| 573 | A | A | -1.9204 | |
| 574 | D | A | -3.0713 | |
| 575 | E | A | -3.2779 | |
| 576 | A | A | -2.2810 | |
| 577 | A | A | -2.3641 | |
| 578 | E | A | -3.6612 | |
| 579 | E | A | -3.5256 | |
| 580 | E | A | -3.0556 | |
| 581 | A | A | -2.0019 | |
| 582 | P | A | -1.5242 | |
| 583 | D | A | -2.0548 | |
| 584 | S | A | -1.3374 | |
| 585 | P | A | -0.5427 | |
| 586 | G | A | -0.1271 | |
| 587 | V | A | 0.2942 | |
| 588 | E | A | -2.1392 | |
| 589 | K | A | -3.2177 | |
| 590 | Q | A | -3.6550 | |
| 591 | D | A | -4.2235 | |
| 592 | K | A | -4.1794 | |
| 593 | E | A | -4.4320 | |
| 594 | K | A | -4.6641 | |
| 595 | D | A | -4.0473 | |
| 596 | Q | A | -3.6087 | |
| 597 | K | A | -3.7656 | |
| 598 | E | A | -2.7903 | |
| 599 | L | A | -1.0613 | |
| 600 | K | A | -2.4362 | |
| 601 | K | A | -2.0380 | |
| 602 | L | A | -0.2473 | |
| 603 | R | A | -1.8606 | |
| 604 | S | A | -0.8861 | |
| 605 | M | A | -0.2437 | |
| 606 | K | A | -1.8144 | |
| 607 | G | A | -1.0145 | |
| 608 | S | A | -0.7187 | |
| 609 | S | A | -0.5641 | |
| 610 | M | A | -0.4862 | |
| 611 | D | A | -2.1846 | |
| 612 | S | A | -2.2396 | |
| 613 | S | A | -2.7929 | |
| 614 | E | A | -4.4290 | |
| 615 | Q | A | -4.2896 | |
| 616 | K | A | -4.5683 | |
| 617 | K | A | -4.9213 | |
| 618 | T | A | -3.7872 | |
| 619 | K | A | -4.3072 | |
| 620 | K | A | -4.6189 | |
| 621 | N | A | -3.1482 | |
| 622 | L | A | -1.6110 | |
| 623 | K | A | -2.9375 | |
| 624 | K | A | -2.7332 | |
| 625 | F | A | -0.6110 | |
| 626 | L | A | 0.0584 | |
| 627 | T | A | -1.0917 | |
| 628 | R | A | -2.2741 | |
| 629 | R | A | -1.7358 | |
| 630 | P | A | -0.9521 | |
| 631 | T | A | -0.9150 | |
| 632 | L | A | 0.0025 | |
| 633 | Q | A | -1.6252 | |
| 634 | A | A | -1.4657 | |
| 635 | V | A | -1.2504 | |
| 636 | R | A | -2.2332 | |
| 637 | E | A | -3.0685 | |
| 638 | K | A | -2.6848 | |
| 639 | G | A | -1.5352 | |
| 640 | Y | A | 0.0825 | |
| 641 | I | A | -0.7124 | |
| 642 | K | A | -2.2337 | |
| 643 | D | A | -1.8619 | |
| 644 | Q | A | -1.6974 | |
| 645 | V | A | 0.0000 | |
| 646 | F | A | 0.0000 | |
| 647 | G | A | -1.4276 | |
| 648 | S | A | 0.0000 | |
| 649 | N | A | -1.7645 | |
| 650 | L | A | 0.0000 | |
| 651 | A | A | -1.6685 | |
| 652 | N | A | -2.4659 | |
| 653 | L | A | 0.0000 | |
| 654 | C | A | 0.0000 | |
| 655 | Q | A | -3.1311 | |
| 656 | R | A | -3.1770 | |
| 657 | E | A | -2.9982 | |
| 658 | N | A | -2.9349 | |
| 659 | G | A | -2.1538 | |
| 660 | T | A | -1.6899 | |
| 661 | V | A | -1.1548 | |
| 662 | P | A | 0.0000 | |
| 663 | K | A | -2.1266 | |
| 664 | F | A | 0.0000 | |
| 665 | V | A | 0.0000 | |
| 666 | K | A | -1.5275 | |
| 667 | L | A | -1.4455 | |
| 668 | C | A | 0.0000 | |
| 669 | I | A | 0.0000 | |
| 670 | E | A | -2.8678 | |
| 671 | H | A | -2.5998 | |
| 672 | V | A | 0.0000 | |
| 673 | E | A | -3.0283 | |
| 674 | E | A | -3.3706 | |
| 675 | H | A | -2.8907 | |
| 676 | G | A | 0.0000 | |
| 677 | L | A | 0.0000 | |
| 678 | D | A | -3.0212 | |
| 679 | V | A | -1.5007 | |
| 680 | D | A | -2.6478 | |
| 681 | G | A | 0.0000 | |
| 682 | I | A | 0.0000 | |
| 683 | Y | A | 0.0000 | |
| 684 | R | A | -1.0027 | |
| 685 | V | A | -0.0070 | |
| 686 | S | A | -0.2372 | |
| 687 | G | A | -0.4155 | |
| 688 | N | A | -0.6292 | |
| 689 | L | A | 0.7201 | |
| 690 | A | A | 0.0630 | |
| 691 | V | A | -0.3704 | |
| 692 | I | A | 0.0000 | |
| 693 | Q | A | -0.3878 | |
| 694 | K | A | -1.0431 | |
| 695 | L | A | 0.0000 | |
| 696 | R | A | -0.2241 | |
| 697 | F | A | 0.0598 | |
| 698 | A | A | -1.3887 | |
| 699 | V | A | 0.0000 | |
| 700 | N | A | -1.6086 | |
| 701 | H | A | -2.6027 | |
| 702 | D | A | -3.3908 | |
| 703 | E | A | -3.7195 | |
| 704 | K | A | -3.3700 | |
| 705 | L | A | -2.4092 | |
| 706 | D | A | -2.8713 | |
| 707 | L | A | 0.0000 | |
| 708 | N | A | -2.8301 | |
| 709 | D | A | -2.5926 | |
| 710 | S | A | -2.5138 | |
| 711 | K | A | -3.0374 | |
| 712 | W | A | 0.0000 | |
| 713 | E | A | -3.1385 | |
| 714 | D | A | -1.9779 | |
| 715 | I | A | 0.0000 | |
| 716 | H | A | -0.6396 | |
| 717 | V | A | 0.0000 | |
| 718 | I | A | 0.0000 | |
| 719 | T | A | 0.0000 | |
| 720 | G | A | -0.1225 | |
| 721 | A | A | 0.0000 | |
| 722 | L | A | 0.0000 | |
| 723 | K | A | 0.0000 | |
| 724 | M | A | -0.5777 | |
| 725 | F | A | 0.0000 | |
| 726 | F | A | 0.0000 | |
| 727 | R | A | -2.0156 | |
| 728 | E | A | -1.8312 | |
| 729 | L | A | 0.0000 | |
| 730 | P | A | -1.2327 | |
| 731 | E | A | -1.5902 | |
| 732 | P | A | 0.0000 | |
| 733 | L | A | 0.0000 | |
| 734 | F | A | 0.0000 | |
| 735 | T | A | 0.0000 | |
| 736 | F | A | -1.5852 | |
| 737 | N | A | -1.9876 | |
| 738 | H | A | -1.7728 | |
| 739 | F | A | 0.0000 | |
| 740 | N | A | -2.6976 | |
| 741 | D | A | -2.7911 | |
| 742 | F | A | 0.0000 | |
| 743 | V | A | 0.0000 | |
| 744 | N | A | -2.1948 | |
| 745 | A | A | 0.0000 | |
| 746 | I | A | 0.0000 | |
| 747 | K | A | -2.5581 | |
| 748 | Q | A | -2.6386 | |
| 749 | E | A | -2.6157 | |
| 750 | P | A | -2.3331 | |
| 751 | R | A | -2.8825 | |
| 752 | Q | A | -2.6575 | |
| 753 | R | A | -2.2721 | |
| 754 | V | A | -1.1617 | |
| 755 | T | A | -1.2019 | |
| 756 | A | A | -1.7014 | |
| 757 | V | A | 0.0000 | |
| 758 | K | A | -1.8532 | |
| 759 | D | A | -2.6587 | |
| 760 | L | A | -2.0311 | |
| 761 | I | A | 0.0000 | |
| 762 | R | A | -3.0463 | |
| 763 | Q | A | -2.6655 | |
| 764 | L | A | 0.0000 | |
| 765 | P | A | -1.6037 | |
| 766 | K | A | -2.3553 | |
| 767 | P | A | -1.3784 | |
| 768 | N | A | 0.0000 | |
| 769 | Q | A | -1.4713 | |
| 770 | D | A | -0.8308 | |
| 771 | T | A | 0.0000 | |
| 772 | M | A | 0.0000 | |
| 773 | Q | A | -0.6123 | |
| 774 | I | A | -0.5697 | |
| 775 | L | A | 0.0000 | |
| 776 | F | A | 0.0000 | |
| 777 | R | A | -2.1274 | |
| 778 | H | A | 0.0000 | |
| 779 | L | A | 0.0000 | |
| 780 | K | A | -1.6491 | |
| 781 | R | A | -2.5983 | |
| 782 | V | A | 0.0000 | |
| 783 | I | A | -1.9379 | |
| 784 | E | A | -2.7872 | |
| 785 | N | A | -2.8500 | |
| 786 | G | A | -3.1864 | |
| 787 | E | A | -3.7293 | |
| 788 | K | A | -3.6133 | |
| 789 | N | A | 0.0000 | |
| 790 | R | A | -3.4886 | |
| 791 | M | A | 0.0000 | |
| 792 | T | A | -0.8288 | |
| 793 | Y | A | 0.2667 | |
| 794 | Q | A | 0.2744 | |
| 795 | S | A | 0.0843 | |
| 796 | I | A | 0.0000 | |
| 797 | A | A | 0.0000 | |
| 798 | I | A | 1.3662 | |
| 799 | V | A | 0.6653 | |
| 800 | F | A | 0.0000 | |
| 801 | G | A | 0.0000 | |
| 802 | P | A | -0.0797 | |
| 803 | T | A | 0.0000 | |
| 804 | L | A | 0.0000 | |
| 805 | L | A | 0.0000 | |
| 806 | K | A | -1.7291 | |
| 807 | P | A | -2.4170 | |
| 808 | E | A | -3.4992 | |
| 809 | R | A | -3.5116 | |
| 810 | E | A | -2.5851 | |
| 811 | T | A | -1.2725 | |
| 812 | G | A | -0.5075 | |
| 813 | N | A | -1.0535 | |
| 814 | I | A | 0.2281 | |
| 815 | A | A | 0.5939 | |
| 816 | V | A | 0.7461 | |
| 817 | H | A | -0.0392 | |
| 818 | T | A | 0.5966 | |
| 819 | V | A | 0.9403 | |
| 820 | Y | A | 0.1250 | |
| 821 | Q | A | 0.0000 | |
| 822 | N | A | 0.0000 | |
| 823 | Q | A | -0.1057 | |
| 824 | I | A | 0.0000 | |
| 825 | V | A | 0.0000 | |
| 826 | E | A | 0.0000 | |
| 827 | L | A | 0.3104 | |
| 828 | I | A | 0.0000 | |
| 829 | L | A | 0.0000 | |
| 830 | L | A | 0.9523 | |
| 831 | E | A | -0.0235 | |
| 832 | L | A | -0.2792 | |
| 833 | S | A | -0.5941 | |
| 834 | T | A | -0.4397 | |
| 835 | V | A | 0.0000 | |
| 836 | F | A | -1.1171 | |
| 837 | G | A | -1.0583 | |
| 838 | R | A | -1.9040 |
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 | -1.1158 | 5.2606 | View | CSV | PDB |
| 4.5 | -1.2061 | 5.2606 | View | CSV | PDB |
| 5.0 | -1.3173 | 5.2606 | View | CSV | PDB |
| 5.5 | -1.4262 | 5.2606 | View | CSV | PDB |
| 6.0 | -1.5076 | 5.2606 | View | CSV | PDB |
| 6.5 | -1.5459 | 5.2606 | View | CSV | PDB |
| 7.0 | -1.5426 | 5.2606 | View | CSV | PDB |
| 7.5 | -1.5108 | 5.2606 | View | CSV | PDB |
| 8.0 | -1.4625 | 5.2606 | View | CSV | PDB |
| 8.5 | -1.4027 | 5.2606 | View | CSV | PDB |
| 9.0 | -1.3314 | 5.2606 | 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