| Chain sequence(s) | MADVYPANDSTASQDVANRFARKGALRQKNVHEVKDHKFIARFFKQPTFCSHCTDFIWGFGKQGFQCQVCCFVVHKRCHEFVTFSCPGADKGPDTDDPRSKHKFKIHTYGSPTFCDHCGSLLYGLIHQGMKCDTCDMNVHKQCVINDPSLCGMDHTEKRGRIYLKAEVTDEKLHVTVRDAKNLIPMDPNGLSDPYVKLKLIPDPKNESKQKTKTIRSNLNPQWNESFTFKLKPSDKDRRLSVEIWDWDRTTRNDFMGSLSFGVSELMKMPASGWYKAHNQEEGEYYNVPIPEGDEEGNMELRQKFEKAKLGPVGNKVISPSEDRKQPSNNLDRVKLTDFNFLMVLGKGSFGKVMLADRKGTEELYAIKILKKDVVIQDDDVECTMVEKRVLALLDKPPFLTQLHSCFQTVDRLYFVMEYVNGGDLMYHIQQVGKFKEPQAVFYAAEISIGLFFLHKRGIIYRDLKLNNVMLNSEGHIKIADFGMCKEHMMDGVTTRTFCGTPDYIAPEIIAYQPYGKSVDWWAYGVLLYEMLAGQPPFDGEDEDELFQSIMEHNVSYPKSLSKEAVSICKGLMTKQPAKRLGCGPEGERDVREHAFFRRIDWEKLENREIQPPFKPKVCGKGAENFDKFFTRGQPVLTPPDQLVIANIDQSDFEGFSYVNPQFVHPILQSAV 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 globular. Max score is recommended for pH analysis. (00:00:07)
[INFO] FoldX: Starting FoldX energy minimization (00:00:07)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:27:20)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d489bf9d8e311e/tmp/folded.pdb (00:27:20)
[INFO] Main: Simulation completed successfully. (00:34:18)
|
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 | 0.8471 | |
| 2 | A | A | 0.2322 | |
| 3 | D | A | -0.3304 | |
| 4 | V | A | 1.6268 | |
| 5 | Y | A | 1.4992 | |
| 6 | P | A | 0.2211 | |
| 7 | A | A | -0.7027 | |
| 8 | N | A | -2.1095 | |
| 9 | D | A | -2.5503 | |
| 10 | S | A | -1.4138 | |
| 11 | T | A | -0.9660 | |
| 12 | A | A | -0.8493 | |
| 13 | S | A | -1.0063 | |
| 14 | Q | A | -1.7914 | |
| 15 | D | A | -1.9814 | |
| 16 | V | A | 0.0973 | |
| 17 | A | A | -0.5218 | |
| 18 | N | A | -1.5980 | |
| 19 | R | A | -1.6007 | |
| 20 | F | A | 0.1326 | |
| 21 | A | A | -1.1339 | |
| 22 | R | A | -2.2675 | |
| 23 | K | A | -2.3230 | |
| 24 | G | A | -1.5996 | |
| 25 | A | A | -1.1008 | |
| 26 | L | A | -0.3945 | |
| 27 | R | A | -2.2456 | |
| 28 | Q | A | -2.5089 | |
| 29 | K | A | -2.5570 | |
| 30 | N | A | -2.5065 | |
| 31 | V | A | -1.5193 | |
| 32 | H | A | -2.2252 | |
| 33 | E | A | -3.2890 | |
| 34 | V | A | -2.6486 | |
| 35 | K | A | -3.1571 | |
| 36 | D | A | -3.4890 | |
| 37 | H | A | 0.0000 | |
| 38 | K | A | -2.1832 | |
| 39 | F | A | 0.0000 | |
| 40 | I | A | -1.2304 | |
| 41 | A | A | -1.2686 | |
| 42 | R | A | -1.2735 | |
| 43 | F | A | 0.1499 | |
| 44 | F | A | 0.0000 | |
| 45 | K | A | -1.9238 | |
| 46 | Q | A | -1.1536 | |
| 47 | P | A | -0.3054 | |
| 48 | T | A | 0.0000 | |
| 49 | F | A | 0.5884 | |
| 50 | C | A | 0.0000 | |
| 51 | S | A | 0.0000 | |
| 52 | H | A | 0.0000 | |
| 53 | C | A | -0.9807 | |
| 54 | T | A | -0.7627 | |
| 55 | D | A | -0.8055 | |
| 56 | F | A | 0.7303 | |
| 57 | I | A | 0.0000 | |
| 58 | W | A | 1.1765 | |
| 59 | G | A | 0.8786 | |
| 60 | F | A | 1.5773 | |
| 61 | G | A | -0.1124 | |
| 62 | K | A | -1.1432 | |
| 63 | Q | A | -0.5401 | |
| 64 | G | A | 0.0000 | |
| 65 | F | A | 0.0000 | |
| 66 | Q | A | -0.3682 | |
| 67 | C | A | 0.0000 | |
| 68 | Q | A | -0.3060 | |
| 69 | V | A | -0.0072 | |
| 70 | C | A | 0.0000 | |
| 71 | C | A | 0.2073 | |
| 72 | F | A | 0.0000 | |
| 73 | V | A | 0.0000 | |
| 74 | V | A | 0.0000 | |
| 75 | H | A | -1.1331 | |
| 76 | K | A | -2.2632 | |
| 77 | R | A | -2.2348 | |
| 78 | C | A | 0.0000 | |
| 79 | H | A | -1.9938 | |
| 80 | E | A | -2.6202 | |
| 81 | F | A | -1.1861 | |
| 82 | V | A | 0.0000 | |
| 83 | T | A | -0.8540 | |
| 84 | F | A | 0.0000 | |
| 85 | S | A | -2.0888 | |
| 86 | C | A | 0.0000 | |
| 87 | P | A | 0.0000 | |
| 88 | G | A | -0.9966 | |
| 89 | A | A | -2.0508 | |
| 90 | D | A | -3.0709 | |
| 91 | K | A | -3.4013 | |
| 92 | G | A | -2.5337 | |
| 93 | P | A | -2.4446 | |
| 94 | D | A | -2.9405 | |
| 95 | T | A | -3.1303 | |
| 96 | D | A | -3.4766 | |
| 97 | D | A | -2.7998 | |
| 98 | P | A | -2.5941 | |
| 99 | R | A | -3.1003 | |
| 100 | S | A | -2.2547 | |
| 101 | K | A | -2.5293 | |
| 102 | H | A | -2.0845 | |
| 103 | K | A | -2.8889 | |
| 104 | F | A | -1.6546 | |
| 105 | K | A | -1.5617 | |
| 106 | I | A | 0.3713 | |
| 107 | H | A | 0.0965 | |
| 108 | T | A | 0.5906 | |
| 109 | Y | A | 0.4360 | |
| 110 | G | A | -0.0926 | |
| 111 | S | A | -0.3094 | |
| 112 | P | A | 0.0364 | |
| 113 | T | A | 0.1179 | |
| 114 | F | A | 0.4897 | |
| 115 | C | A | 0.0000 | |
| 116 | D | A | -0.5594 | |
| 117 | H | A | 0.0000 | |
| 118 | C | A | 0.1070 | |
| 119 | G | A | 0.0000 | |
| 120 | S | A | 0.2830 | |
| 121 | L | A | 0.5875 | |
| 122 | L | A | 0.0000 | |
| 123 | Y | A | 1.6876 | |
| 124 | G | A | 1.4069 | |
| 125 | L | A | 2.3146 | |
| 126 | I | A | 2.5293 | |
| 127 | H | A | 0.6967 | |
| 128 | Q | A | 0.0000 | |
| 129 | G | A | 0.0000 | |
| 130 | M | A | -0.9544 | |
| 131 | K | A | -1.2955 | |
| 132 | C | A | 0.0000 | |
| 133 | D | A | -2.6303 | |
| 134 | T | A | -1.9258 | |
| 135 | C | A | -1.1024 | |
| 136 | D | A | -1.4729 | |
| 137 | M | A | -0.8029 | |
| 138 | N | A | -0.6783 | |
| 139 | V | A | 0.0000 | |
| 140 | H | A | -0.6061 | |
| 141 | K | A | -1.4870 | |
| 142 | Q | A | -1.2742 | |
| 143 | C | A | 0.0000 | |
| 144 | V | A | 0.4570 | |
| 145 | I | A | 1.6027 | |
| 146 | N | A | 0.7919 | |
| 147 | D | A | 0.0000 | |
| 148 | P | A | 0.0000 | |
| 149 | S | A | -1.2756 | |
| 150 | L | A | -0.5767 | |
| 151 | C | A | -1.0599 | |
| 152 | G | A | -0.9194 | |
| 153 | M | A | -0.1186 | |
| 154 | D | A | -0.7244 | |
| 155 | H | A | -0.4296 | |
| 156 | T | A | -0.6602 | |
| 157 | E | A | 0.0000 | |
| 158 | K | A | -1.9441 | |
| 159 | R | A | -1.3963 | |
| 160 | G | A | 0.0000 | |
| 161 | R | A | -0.6815 | |
| 162 | I | A | 0.0000 | |
| 163 | Y | A | -0.5449 | |
| 164 | L | A | 0.0000 | |
| 165 | K | A | -1.4209 | |
| 166 | A | A | 0.0000 | |
| 167 | E | A | -1.9510 | |
| 168 | V | A | -1.8735 | |
| 169 | T | A | -1.9440 | |
| 170 | D | A | -3.0489 | |
| 171 | E | A | -3.7614 | |
| 172 | K | A | -3.2435 | |
| 173 | L | A | 0.0000 | |
| 174 | H | A | -1.6024 | |
| 175 | V | A | 0.0000 | |
| 176 | T | A | -1.1338 | |
| 177 | V | A | 0.0000 | |
| 178 | R | A | -1.6235 | |
| 179 | D | A | 0.0000 | |
| 180 | A | A | 0.0000 | |
| 181 | K | A | -1.4651 | |
| 182 | N | A | 0.0000 | |
| 183 | L | A | 0.0000 | |
| 184 | I | A | -0.4139 | |
| 185 | P | A | -0.1344 | |
| 186 | M | A | -0.2987 | |
| 187 | D | A | -0.9709 | |
| 188 | P | A | -0.9979 | |
| 189 | N | A | -1.4290 | |
| 190 | G | A | 0.0000 | |
| 191 | L | A | -0.6574 | |
| 192 | S | A | 0.0000 | |
| 193 | D | A | 0.0000 | |
| 194 | P | A | 0.0000 | |
| 195 | Y | A | 0.0000 | |
| 196 | V | A | 0.0000 | |
| 197 | K | A | -1.5441 | |
| 198 | L | A | 0.0000 | |
| 199 | K | A | -1.7297 | |
| 200 | L | A | 0.0000 | |
| 201 | I | A | -0.8586 | |
| 202 | P | A | -1.0284 | |
| 203 | D | A | 0.0000 | |
| 204 | P | A | -1.7936 | |
| 205 | K | A | -3.2171 | |
| 206 | N | A | -3.5145 | |
| 207 | E | A | -3.5262 | |
| 208 | S | A | -2.5981 | |
| 209 | K | A | -3.0709 | |
| 210 | Q | A | -2.1861 | |
| 211 | K | A | -2.5119 | |
| 212 | T | A | 0.0000 | |
| 213 | K | A | -2.4701 | |
| 214 | T | A | -1.2926 | |
| 215 | I | A | -1.3568 | |
| 216 | R | A | -1.8938 | |
| 217 | S | A | -1.3492 | |
| 218 | N | A | -1.4050 | |
| 219 | L | A | 0.0000 | |
| 220 | N | A | -1.9490 | |
| 221 | P | A | 0.0000 | |
| 222 | Q | A | -2.2336 | |
| 223 | W | A | 0.0000 | |
| 224 | N | A | -2.1652 | |
| 225 | E | A | -1.6362 | |
| 226 | S | A | -0.9499 | |
| 227 | F | A | -0.3637 | |
| 228 | T | A | -0.8879 | |
| 229 | F | A | 0.0000 | |
| 230 | K | A | -3.0822 | |
| 231 | L | A | 0.0000 | |
| 232 | K | A | -2.9727 | |
| 233 | P | A | -2.0202 | |
| 234 | S | A | -1.8086 | |
| 235 | D | A | 0.0000 | |
| 236 | K | A | -2.7034 | |
| 237 | D | A | -2.9237 | |
| 238 | R | A | -1.7111 | |
| 239 | R | A | -1.0724 | |
| 240 | L | A | 0.0000 | |
| 241 | S | A | 0.0000 | |
| 242 | V | A | 0.0000 | |
| 243 | E | A | 0.0000 | |
| 244 | I | A | 0.0000 | |
| 245 | W | A | 0.0000 | |
| 246 | D | A | 0.0000 | |
| 247 | W | A | -1.0933 | |
| 248 | D | A | -1.9675 | |
| 249 | R | A | -2.3265 | |
| 250 | T | A | -1.4718 | |
| 251 | T | A | -1.8359 | |
| 252 | R | A | -2.6862 | |
| 253 | N | A | -2.0210 | |
| 254 | D | A | -1.8045 | |
| 255 | F | A | -0.8330 | |
| 256 | M | A | 0.0000 | |
| 257 | G | A | 0.0000 | |
| 258 | S | A | 0.0000 | |
| 259 | L | A | 0.0000 | |
| 260 | S | A | 0.0000 | |
| 261 | F | A | 0.0000 | |
| 262 | G | A | 0.0000 | |
| 263 | V | A | 0.0000 | |
| 264 | S | A | -1.4234 | |
| 265 | E | A | -1.1470 | |
| 266 | L | A | 0.0000 | |
| 267 | M | A | -1.1255 | |
| 268 | K | A | -1.6387 | |
| 269 | M | A | -0.4764 | |
| 270 | P | A | -1.0388 | |
| 271 | A | A | 0.0000 | |
| 272 | S | A | -0.7559 | |
| 273 | G | A | 0.0000 | |
| 274 | W | A | -0.4143 | |
| 275 | Y | A | 0.0000 | |
| 276 | K | A | 0.0000 | |
| 277 | A | A | 0.0000 | |
| 278 | H | A | 0.0000 | |
| 279 | N | A | -2.0427 | |
| 280 | Q | A | -2.3901 | |
| 281 | E | A | -2.7426 | |
| 282 | E | A | -2.1155 | |
| 283 | G | A | 0.0000 | |
| 284 | E | A | -1.7094 | |
| 285 | Y | A | -0.8347 | |
| 286 | Y | A | -0.4690 | |
| 287 | N | A | -0.2151 | |
| 288 | V | A | 0.1008 | |
| 289 | P | A | -0.2108 | |
| 290 | I | A | -0.3488 | |
| 291 | P | A | -1.9762 | |
| 292 | E | A | -3.1449 | |
| 293 | G | A | -3.1026 | |
| 294 | D | A | -4.1170 | |
| 295 | E | A | -4.2866 | |
| 296 | E | A | -4.1834 | |
| 297 | G | A | -3.5603 | |
| 298 | N | A | -3.5221 | |
| 299 | M | A | -2.7468 | |
| 300 | E | A | -3.3797 | |
| 301 | L | A | -2.1463 | |
| 302 | R | A | -2.9606 | |
| 303 | Q | A | -3.5215 | |
| 304 | K | A | -3.2045 | |
| 305 | F | A | -1.1749 | |
| 306 | E | A | -3.1891 | |
| 307 | K | A | -3.0571 | |
| 308 | A | A | -1.6848 | |
| 309 | K | A | -1.7614 | |
| 310 | L | A | 0.3861 | |
| 311 | G | A | -0.2215 | |
| 312 | P | A | 0.3948 | |
| 313 | V | A | 0.8820 | |
| 314 | G | A | -0.6707 | |
| 315 | N | A | -0.9327 | |
| 316 | K | A | -0.6784 | |
| 317 | V | A | 1.2986 | |
| 318 | I | A | 1.9084 | |
| 319 | S | A | 0.6345 | |
| 320 | P | A | -0.4285 | |
| 321 | S | A | -1.7144 | |
| 322 | E | A | -3.6539 | |
| 323 | D | A | -4.4226 | |
| 324 | R | A | -4.5109 | |
| 325 | K | A | -4.1531 | |
| 326 | Q | A | -3.2574 | |
| 327 | P | A | -2.1645 | |
| 328 | S | A | -1.6841 | |
| 329 | N | A | -2.0027 | |
| 330 | N | A | -2.1156 | |
| 331 | L | A | -0.6655 | |
| 332 | D | A | -2.4782 | |
| 333 | R | A | -2.5960 | |
| 334 | V | A | -1.5190 | |
| 335 | K | A | -2.2327 | |
| 336 | L | A | -0.8541 | |
| 337 | T | A | -1.0434 | |
| 338 | D | A | -1.9512 | |
| 339 | F | A | 0.0000 | |
| 340 | N | A | -1.0157 | |
| 341 | F | A | 0.3050 | |
| 342 | L | A | 0.0303 | |
| 343 | M | A | 0.0000 | |
| 344 | V | A | 0.0000 | |
| 345 | L | A | 0.0000 | |
| 346 | G | A | -0.9987 | |
| 347 | K | A | -1.7764 | |
| 348 | G | A | -1.2839 | |
| 349 | S | A | -0.8322 | |
| 350 | F | A | -0.5249 | |
| 351 | G | A | -0.7401 | |
| 352 | K | A | -0.8853 | |
| 353 | V | A | -0.4180 | |
| 354 | M | A | 0.0000 | |
| 355 | L | A | 0.0000 | |
| 356 | A | A | 0.0000 | |
| 357 | D | A | -1.6795 | |
| 358 | R | A | -2.1519 | |
| 359 | K | A | -2.6513 | |
| 360 | G | A | -1.8253 | |
| 361 | T | A | -1.8268 | |
| 362 | E | A | -2.2572 | |
| 363 | E | A | -1.1575 | |
| 364 | L | A | -0.9162 | |
| 365 | Y | A | 0.0000 | |
| 366 | A | A | 0.0000 | |
| 367 | I | A | 0.0000 | |
| 368 | K | A | -0.5845 | |
| 369 | I | A | 0.0000 | |
| 370 | L | A | 0.0000 | |
| 371 | K | A | -0.4095 | |
| 372 | K | A | 0.0000 | |
| 373 | D | A | -1.4117 | |
| 374 | V | A | -0.9392 | |
| 375 | V | A | 0.0000 | |
| 376 | I | A | -1.7488 | |
| 377 | Q | A | -2.3066 | |
| 378 | D | A | -2.9821 | |
| 379 | D | A | -3.0939 | |
| 380 | D | A | -1.9616 | |
| 381 | V | A | -1.5591 | |
| 382 | E | A | -2.0653 | |
| 383 | C | A | -0.9740 | |
| 384 | T | A | 0.0000 | |
| 385 | M | A | -1.1045 | |
| 386 | V | A | 0.0000 | |
| 387 | E | A | 0.0000 | |
| 388 | K | A | -0.6819 | |
| 389 | R | A | -0.6355 | |
| 390 | V | A | 0.0000 | |
| 391 | L | A | 0.0000 | |
| 392 | A | A | -0.0211 | |
| 393 | L | A | -0.1575 | |
| 394 | L | A | 0.0279 | |
| 395 | D | A | -1.4255 | |
| 396 | K | A | -0.8017 | |
| 397 | P | A | -0.9206 | |
| 398 | P | A | -0.9850 | |
| 399 | F | A | 0.0000 | |
| 400 | L | A | 0.0000 | |
| 401 | T | A | 0.0000 | |
| 402 | Q | A | -0.0021 | |
| 403 | L | A | 0.0000 | |
| 404 | H | A | 0.4134 | |
| 405 | S | A | 0.0000 | |
| 406 | C | A | 0.0000 | |
| 407 | F | A | 0.0000 | |
| 408 | Q | A | -0.3909 | |
| 409 | T | A | 0.2776 | |
| 410 | V | A | 1.0090 | |
| 411 | D | A | -0.0370 | |
| 412 | R | A | 0.0000 | |
| 413 | L | A | 0.0000 | |
| 414 | Y | A | 0.0000 | |
| 415 | F | A | 0.0000 | |
| 416 | V | A | 0.0000 | |
| 417 | M | A | 0.0100 | |
| 418 | E | A | 0.0000 | |
| 419 | Y | A | 0.0000 | |
| 420 | V | A | 0.0000 | |
| 421 | N | A | -0.6573 | |
| 422 | G | A | 0.0000 | |
| 423 | G | A | 0.0000 | |
| 424 | D | A | -0.4284 | |
| 425 | L | A | 0.0000 | |
| 426 | M | A | -0.5612 | |
| 427 | Y | A | -0.3064 | |
| 428 | H | A | 0.0000 | |
| 429 | I | A | 0.0000 | |
| 430 | Q | A | -1.4434 | |
| 431 | Q | A | -1.0084 | |
| 432 | V | A | 0.2453 | |
| 433 | G | A | -1.0585 | |
| 434 | K | A | -1.4869 | |
| 435 | F | A | 0.0000 | |
| 436 | K | A | -1.7604 | |
| 437 | E | A | -1.3430 | |
| 438 | P | A | 0.0000 | |
| 439 | Q | A | 0.0000 | |
| 440 | A | A | 0.0000 | |
| 441 | V | A | 0.0000 | |
| 442 | F | A | 0.0000 | |
| 443 | Y | A | 0.0000 | |
| 444 | A | A | 0.0000 | |
| 445 | A | A | 0.0000 | |
| 446 | E | A | 0.0000 | |
| 447 | I | A | 0.0000 | |
| 448 | S | A | 0.0000 | |
| 449 | I | A | 0.0000 | |
| 450 | G | A | 0.0000 | |
| 451 | L | A | 0.0000 | |
| 452 | F | A | 0.0000 | |
| 453 | F | A | -0.9672 | |
| 454 | L | A | 0.0000 | |
| 455 | H | A | 0.0000 | |
| 456 | K | A | -2.5722 | |
| 457 | R | A | -2.5929 | |
| 458 | G | A | 0.0000 | |
| 459 | I | A | 0.0000 | |
| 460 | I | A | 0.0000 | |
| 461 | Y | A | 0.0000 | |
| 462 | R | A | -0.3156 | |
| 463 | D | A | -0.7357 | |
| 464 | L | A | 0.0000 | |
| 465 | K | A | -0.7773 | |
| 466 | L | A | 0.0000 | |
| 467 | N | A | -1.4244 | |
| 468 | N | A | 0.0000 | |
| 469 | V | A | 0.0000 | |
| 470 | M | A | -0.2159 | |
| 471 | L | A | 0.0000 | |
| 472 | N | A | -0.5494 | |
| 473 | S | A | -0.6417 | |
| 474 | E | A | -1.4437 | |
| 475 | G | A | 0.0000 | |
| 476 | H | A | 0.0000 | |
| 477 | I | A | 0.0000 | |
| 478 | K | A | 0.0000 | |
| 479 | I | A | 0.0000 | |
| 480 | A | A | -1.0827 | |
| 481 | D | A | -1.9892 | |
| 482 | F | A | 0.0000 | |
| 483 | G | A | -0.8883 | |
| 484 | M | A | -0.3617 | |
| 485 | C | A | 0.0000 | |
| 486 | K | A | -1.2266 | |
| 487 | E | A | -1.3081 | |
| 488 | H | A | -1.3508 | |
| 489 | M | A | 0.0000 | |
| 490 | M | A | -0.8439 | |
| 491 | D | A | -1.7095 | |
| 492 | G | A | -0.7204 | |
| 493 | V | A | 0.0195 | |
| 494 | T | A | -0.5932 | |
| 495 | T | A | -0.5074 | |
| 496 | R | A | -0.8269 | |
| 497 | T | A | 0.1331 | |
| 498 | F | A | 1.4889 | |
| 499 | C | A | 0.6522 | |
| 500 | G | A | 0.0306 | |
| 501 | T | A | -0.3725 | |
| 502 | P | A | -1.0639 | |
| 503 | D | A | -1.2436 | |
| 504 | Y | A | -0.3724 | |
| 505 | I | A | 0.0000 | |
| 506 | A | A | 0.0000 | |
| 507 | P | A | 0.0000 | |
| 508 | E | A | 0.0000 | |
| 509 | I | A | 0.0000 | |
| 510 | I | A | 0.6474 | |
| 511 | A | A | 0.5573 | |
| 512 | Y | A | 0.8443 | |
| 513 | Q | A | -0.6622 | |
| 514 | P | A | -0.8259 | |
| 515 | Y | A | 0.0000 | |
| 516 | G | A | -0.6624 | |
| 517 | K | A | -0.6405 | |
| 518 | S | A | 0.0000 | |
| 519 | V | A | 0.0000 | |
| 520 | D | A | 0.0000 | |
| 521 | W | A | 0.0000 | |
| 522 | W | A | 0.0000 | |
| 523 | A | A | 0.0000 | |
| 524 | Y | A | 0.0000 | |
| 525 | G | A | 0.0000 | |
| 526 | V | A | 0.0000 | |
| 527 | L | A | 0.0000 | |
| 528 | L | A | 0.0000 | |
| 529 | Y | A | 0.0000 | |
| 530 | E | A | 0.0000 | |
| 531 | M | A | 0.0000 | |
| 532 | L | A | 0.0000 | |
| 533 | A | A | -0.9166 | |
| 534 | G | A | -1.1416 | |
| 535 | Q | A | -1.7735 | |
| 536 | P | A | -1.1120 | |
| 537 | P | A | -1.0216 | |
| 538 | F | A | 0.0000 | |
| 539 | D | A | -3.4979 | |
| 540 | G | A | -4.0683 | |
| 541 | E | A | -4.1396 | |
| 542 | D | A | -4.7765 | |
| 543 | E | A | -4.8409 | |
| 544 | D | A | -4.4695 | |
| 545 | E | A | -4.7490 | |
| 546 | L | A | 0.0000 | |
| 547 | F | A | -2.7454 | |
| 548 | Q | A | -3.1581 | |
| 549 | S | A | 0.0000 | |
| 550 | I | A | 0.0000 | |
| 551 | M | A | -1.5085 | |
| 552 | E | A | -2.7596 | |
| 553 | H | A | -2.7515 | |
| 554 | N | A | -2.3008 | |
| 555 | V | A | -1.2135 | |
| 556 | S | A | -0.6638 | |
| 557 | Y | A | -0.5961 | |
| 558 | P | A | -0.8431 | |
| 559 | K | A | -1.9544 | |
| 560 | S | A | -1.1387 | |
| 561 | L | A | -1.0634 | |
| 562 | S | A | -1.2046 | |
| 563 | K | A | -2.0179 | |
| 564 | E | A | -1.3442 | |
| 565 | A | A | 0.0000 | |
| 566 | V | A | -1.0694 | |
| 567 | S | A | -1.3703 | |
| 568 | I | A | 0.0000 | |
| 569 | C | A | 0.0000 | |
| 570 | K | A | -1.8456 | |
| 571 | G | A | -1.2182 | |
| 572 | L | A | 0.0000 | |
| 573 | M | A | 0.0000 | |
| 574 | T | A | -1.6739 | |
| 575 | K | A | -1.9694 | |
| 576 | Q | A | -2.0377 | |
| 577 | P | A | -1.3893 | |
| 578 | A | A | -1.2481 | |
| 579 | K | A | -2.1801 | |
| 580 | R | A | 0.0000 | |
| 581 | L | A | -1.3570 | |
| 582 | G | A | -1.5632 | |
| 583 | C | A | -1.2113 | |
| 584 | G | A | -1.8057 | |
| 585 | P | A | -1.9328 | |
| 586 | E | A | -3.1471 | |
| 587 | G | A | 0.0000 | |
| 588 | E | A | -2.9988 | |
| 589 | R | A | -4.2796 | |
| 590 | D | A | -3.9926 | |
| 591 | V | A | 0.0000 | |
| 592 | R | A | -3.2268 | |
| 593 | E | A | -3.7297 | |
| 594 | H | A | -2.2345 | |
| 595 | A | A | 0.0000 | |
| 596 | F | A | 0.0000 | |
| 597 | F | A | 0.0000 | |
| 598 | R | A | -1.7997 | |
| 599 | R | A | -0.9079 | |
| 600 | I | A | -1.2575 | |
| 601 | D | A | -2.1009 | |
| 602 | W | A | 0.0000 | |
| 603 | E | A | -3.5147 | |
| 604 | K | A | -3.4363 | |
| 605 | L | A | 0.0000 | |
| 606 | E | A | -3.4474 | |
| 607 | N | A | -3.4516 | |
| 608 | R | A | -2.8923 | |
| 609 | E | A | -3.1060 | |
| 610 | I | A | -1.5389 | |
| 611 | Q | A | -1.2457 | |
| 612 | P | A | -0.7461 | |
| 613 | P | A | -0.4989 | |
| 614 | F | A | -0.4821 | |
| 615 | K | A | -1.4301 | |
| 616 | P | A | 0.0000 | |
| 617 | K | A | -1.5098 | |
| 618 | V | A | -0.1480 | |
| 619 | C | A | 0.0000 | |
| 620 | G | A | -1.4969 | |
| 621 | K | A | -2.1441 | |
| 622 | G | A | -1.7539 | |
| 623 | A | A | 0.0000 | |
| 624 | E | A | -2.8850 | |
| 625 | N | A | -1.6392 | |
| 626 | F | A | -1.3931 | |
| 627 | D | A | -2.2735 | |
| 628 | K | A | -2.3319 | |
| 629 | F | A | 0.1839 | |
| 630 | F | A | -0.8359 | |
| 631 | T | A | -1.7254 | |
| 632 | R | A | -2.2786 | |
| 633 | G | A | -1.1081 | |
| 634 | Q | A | -1.0036 | |
| 635 | P | A | 0.1170 | |
| 636 | V | A | 1.4913 | |
| 637 | L | A | 0.7884 | |
| 638 | T | A | 0.1049 | |
| 639 | P | A | -0.5895 | |
| 640 | P | A | -1.0659 | |
| 641 | D | A | -1.6572 | |
| 642 | Q | A | -0.9959 | |
| 643 | L | A | 0.6714 | |
| 644 | V | A | 0.2221 | |
| 645 | I | A | -0.2358 | |
| 646 | A | A | -0.2885 | |
| 647 | N | A | -1.2391 | |
| 648 | I | A | -0.9517 | |
| 649 | D | A | -2.5789 | |
| 650 | Q | A | -2.0460 | |
| 651 | S | A | -2.1835 | |
| 652 | D | A | -2.3887 | |
| 653 | F | A | 0.0000 | |
| 654 | E | A | -2.6914 | |
| 655 | G | A | -1.4088 | |
| 656 | F | A | 0.0000 | |
| 657 | S | A | -0.3564 | |
| 658 | Y | A | 0.5369 | |
| 659 | V | A | 1.3046 | |
| 660 | N | A | 0.7425 | |
| 661 | P | A | 0.1176 | |
| 662 | Q | A | -0.4825 | |
| 663 | F | A | 0.6162 | |
| 664 | V | A | 1.4917 | |
| 665 | H | A | 1.1224 | |
| 666 | P | A | 1.0124 | |
| 667 | I | A | 1.6515 | |
| 668 | L | A | 2.3514 | |
| 669 | Q | A | 1.3382 | |
| 670 | S | A | 0.8528 | |
| 671 | A | A | 1.3773 | |
| 672 | V | A | 2.0204 |
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 | -0.6347 | 4.5372 | View | CSV | PDB |
| 4.5 | -0.717 | 4.5119 | View | CSV | PDB |
| 5.0 | -0.8155 | 4.5035 | View | CSV | PDB |
| 5.5 | -0.9124 | 4.5182 | View | CSV | PDB |
| 6.0 | -0.9882 | 4.5532 | View | CSV | PDB |
| 6.5 | -1.0294 | 4.6166 | View | CSV | PDB |
| 7.0 | -1.0371 | 4.7026 | View | CSV | PDB |
| 7.5 | -1.0224 | 4.7999 | View | CSV | PDB |
| 8.0 | -0.9942 | 4.9014 | View | CSV | PDB |
| 8.5 | -0.9544 | 5.0041 | View | CSV | PDB |
| 9.0 | -0.901 | 5.1063 | 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