| Chain sequence(s) | MAPFLRISFNSYELGSLQAEDDASQPFCAVKMKEALTTDRGKTLVQKKPTMYPEWKSTFDAHIYEGRVIQIVLMRAAEDPMSEVTVGVSVLAERCKKNNGKAEFWLDLQPQAKVLMCVQYFLEDGDCKQSMRSEEEAMFPTMNRRGAIKQAKIHYIKNHEFIATFFGQPTFCSVCKEFVWGLNKQGYKCRQCNAAIHKKCIDKIIGRCTGTATNSRDTIFQKERFNIDMPHRFKVYNYMSPTFCDHCGTLLWGLVKQGLKCEDCGMNVHHKCREKVANLCGINQKLLAEALNQVTQKASRKPETPETVGIYQGFEKKTAVSGNDIPDNNGTYGKIWEGSNRCRLENFTFQKVLGKGSFGKVLLAELKGKERYFAIKYLKKDVVLIDDDVECTMVEKRVLALAWENPFLTHLICTFQTKDHLFFVMEFLNGGDLMFHIQDKGRFELYRATFYAAEIICGLQFLHGKGIIYRDLKLDNVMLDKDGHIKIADFGMCKENIFGENRASTFCGTPDYIAPEILQGLKYSFSVDWWSFGVLLYEMLIGQSPFHGDDEDELFESIRVDTPHYPRWITKESKDIMEKLFERDPAKRLGVTGNIRLHPFFKTINWNLLEKRKVEPPFKPKVKSPSDYSNFDPEFLNEKPQLSFSDKNLIDSMDQTAFKGFSFVNPKYEQFLE 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. (00:00:09)
[INFO] FoldX: Starting FoldX energy minimization (00:00:09)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:48:16)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/54f81477b90b2/tmp/folded.pdb (00:48:16)
[INFO] Main: Simulation completed successfully. (00:59:25)
|
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 | 0.5370 | |
| 2 | A | A | 0.3670 | |
| 3 | P | A | 0.4537 | |
| 4 | F | A | 0.1413 | |
| 5 | L | A | 0.0000 | |
| 6 | R | A | -1.3543 | |
| 7 | I | A | 0.0000 | |
| 8 | S | A | 0.0000 | |
| 9 | F | A | 0.0000 | |
| 10 | N | A | -1.0990 | |
| 11 | S | A | -0.5239 | |
| 12 | Y | A | -0.6168 | |
| 13 | E | A | -1.7476 | |
| 14 | L | A | -1.1550 | |
| 15 | G | A | -1.3263 | |
| 16 | S | A | -0.8677 | |
| 17 | L | A | -0.9481 | |
| 18 | Q | A | -2.0717 | |
| 19 | A | A | -2.6011 | |
| 20 | E | A | -3.3783 | |
| 21 | D | A | -3.8617 | |
| 22 | D | A | -3.4015 | |
| 23 | A | A | -1.9525 | |
| 24 | S | A | -1.8799 | |
| 25 | Q | A | -1.7316 | |
| 26 | P | A | 0.0000 | |
| 27 | F | A | 0.0800 | |
| 28 | C | A | 0.0000 | |
| 29 | A | A | 0.0000 | |
| 30 | V | A | 0.0000 | |
| 31 | K | A | -0.7540 | |
| 32 | M | A | 0.0000 | |
| 33 | K | A | -1.0059 | |
| 34 | E | A | -1.1190 | |
| 35 | A | A | -0.5811 | |
| 36 | L | A | -0.2725 | |
| 37 | T | A | -1.3315 | |
| 38 | T | A | -2.0484 | |
| 39 | D | A | -3.0148 | |
| 40 | R | A | -3.2386 | |
| 41 | G | A | -2.5459 | |
| 42 | K | A | -2.2829 | |
| 43 | T | A | -0.7171 | |
| 44 | L | A | 0.1676 | |
| 45 | V | A | -0.2410 | |
| 46 | Q | A | -1.3540 | |
| 47 | K | A | -2.0979 | |
| 48 | K | A | -1.8983 | |
| 49 | P | A | -1.5737 | |
| 50 | T | A | -0.4762 | |
| 51 | M | A | 0.4439 | |
| 52 | Y | A | 1.2488 | |
| 53 | P | A | -0.3486 | |
| 54 | E | A | -1.9741 | |
| 55 | W | A | -1.4952 | |
| 56 | K | A | -2.2094 | |
| 57 | S | A | -1.3958 | |
| 58 | T | A | -1.2601 | |
| 59 | F | A | 0.0000 | |
| 60 | D | A | -1.3790 | |
| 61 | A | A | 0.0000 | |
| 62 | H | A | -0.0628 | |
| 63 | I | A | 0.2491 | |
| 64 | Y | A | -0.2170 | |
| 65 | E | A | -1.6132 | |
| 66 | G | A | -1.0821 | |
| 67 | R | A | -0.4255 | |
| 68 | V | A | 0.0022 | |
| 69 | I | A | 0.0000 | |
| 70 | Q | A | -0.4650 | |
| 71 | I | A | 0.0000 | |
| 72 | V | A | 0.0000 | |
| 73 | L | A | 0.0000 | |
| 74 | M | A | 0.0000 | |
| 75 | R | A | -1.3600 | |
| 76 | A | A | -1.4324 | |
| 77 | A | A | -1.3240 | |
| 78 | E | A | -2.6725 | |
| 79 | D | A | -2.6771 | |
| 80 | P | A | -1.6101 | |
| 81 | M | A | -1.1183 | |
| 82 | S | A | 0.0000 | |
| 83 | E | A | -1.7880 | |
| 84 | V | A | -1.0080 | |
| 85 | T | A | -0.2854 | |
| 86 | V | A | 0.5601 | |
| 87 | G | A | 0.3742 | |
| 88 | V | A | 0.0000 | |
| 89 | S | A | -0.1122 | |
| 90 | V | A | 0.6424 | |
| 91 | L | A | 0.0000 | |
| 92 | A | A | 0.0000 | |
| 93 | E | A | -2.9948 | |
| 94 | R | A | -3.5423 | |
| 95 | C | A | 0.0000 | |
| 96 | K | A | -4.2492 | |
| 97 | K | A | -4.3560 | |
| 98 | N | A | -4.0514 | |
| 99 | N | A | -3.1815 | |
| 100 | G | A | -2.6408 | |
| 101 | K | A | -2.9623 | |
| 102 | A | A | 0.0000 | |
| 103 | E | A | -2.0426 | |
| 104 | F | A | -0.6912 | |
| 105 | W | A | -0.2866 | |
| 106 | L | A | -0.7310 | |
| 107 | D | A | -2.4872 | |
| 108 | L | A | 0.0000 | |
| 109 | Q | A | -2.4117 | |
| 110 | P | A | -1.7723 | |
| 111 | Q | A | -2.2568 | |
| 112 | A | A | 0.0000 | |
| 113 | K | A | -2.0217 | |
| 114 | V | A | 0.0000 | |
| 115 | L | A | -0.5775 | |
| 116 | M | A | 0.0000 | |
| 117 | C | A | -1.1369 | |
| 118 | V | A | 0.0000 | |
| 119 | Q | A | -1.9371 | |
| 120 | Y | A | -1.0498 | |
| 121 | F | A | -0.1448 | |
| 122 | L | A | 0.2480 | |
| 123 | E | A | -1.8140 | |
| 124 | D | A | -2.5584 | |
| 125 | G | A | -2.2587 | |
| 126 | D | A | -2.6289 | |
| 127 | C | A | -1.6660 | |
| 128 | K | A | -2.3553 | |
| 129 | Q | A | -2.1545 | |
| 130 | S | A | -1.0236 | |
| 131 | M | A | -0.5073 | |
| 132 | R | A | -2.2459 | |
| 133 | S | A | -2.3079 | |
| 134 | E | A | -3.7342 | |
| 135 | E | A | -3.7860 | |
| 136 | E | A | -2.8510 | |
| 137 | A | A | -0.5207 | |
| 138 | M | A | 1.3495 | |
| 139 | F | A | 2.4213 | |
| 140 | P | A | 1.1280 | |
| 141 | T | A | 0.2331 | |
| 142 | M | A | 0.0307 | |
| 143 | N | A | -2.0664 | |
| 144 | R | A | -2.6115 | |
| 145 | R | A | -2.6856 | |
| 146 | G | A | -1.1705 | |
| 147 | A | A | 0.0251 | |
| 148 | I | A | 0.7060 | |
| 149 | K | A | -1.4652 | |
| 150 | Q | A | -1.7062 | |
| 151 | A | A | -1.3539 | |
| 152 | K | A | -1.8584 | |
| 153 | I | A | -0.2711 | |
| 154 | H | A | 0.0091 | |
| 155 | Y | A | 0.7324 | |
| 156 | I | A | -0.5744 | |
| 157 | K | A | -2.2132 | |
| 158 | N | A | -1.7775 | |
| 159 | H | A | 0.0000 | |
| 160 | E | A | -0.9402 | |
| 161 | F | A | 0.0000 | |
| 162 | I | A | -0.7181 | |
| 163 | A | A | -0.9100 | |
| 164 | T | A | -0.8642 | |
| 165 | F | A | -0.5272 | |
| 166 | F | A | 0.0000 | |
| 167 | G | A | -0.8429 | |
| 168 | Q | A | -0.7250 | |
| 169 | P | A | -0.1779 | |
| 170 | T | A | 0.0000 | |
| 171 | F | A | 0.0069 | |
| 172 | C | A | 0.0000 | |
| 173 | S | A | -0.4395 | |
| 174 | V | A | 0.0000 | |
| 175 | C | A | -1.3337 | |
| 176 | K | A | -1.4679 | |
| 177 | E | A | -1.6635 | |
| 178 | F | A | -0.1206 | |
| 179 | V | A | 0.0000 | |
| 180 | W | A | 0.5833 | |
| 181 | G | A | 0.2893 | |
| 182 | L | A | 0.4544 | |
| 183 | N | A | -1.0483 | |
| 184 | K | A | -1.5692 | |
| 185 | Q | A | -1.1244 | |
| 186 | G | A | 0.0000 | |
| 187 | Y | A | -1.0148 | |
| 188 | K | A | -1.3559 | |
| 189 | C | A | 0.0000 | |
| 190 | R | A | -2.3705 | |
| 191 | Q | A | -1.9771 | |
| 192 | C | A | 0.0000 | |
| 193 | N | A | -1.5990 | |
| 194 | A | A | 0.0000 | |
| 195 | A | A | 0.0000 | |
| 196 | I | A | 0.0000 | |
| 197 | H | A | -1.3618 | |
| 198 | K | A | -2.2132 | |
| 199 | K | A | -2.6139 | |
| 200 | C | A | 0.0000 | |
| 201 | I | A | 0.0000 | |
| 202 | D | A | -2.6567 | |
| 203 | K | A | -2.1653 | |
| 204 | I | A | 0.0000 | |
| 205 | I | A | -1.0828 | |
| 206 | G | A | -1.4143 | |
| 207 | R | A | -2.7091 | |
| 208 | C | A | 0.0000 | |
| 209 | T | A | -1.5901 | |
| 210 | G | A | -1.5499 | |
| 211 | T | A | -0.8297 | |
| 212 | A | A | -0.3363 | |
| 213 | T | A | -0.7261 | |
| 214 | N | A | -1.9388 | |
| 215 | S | A | -2.1029 | |
| 216 | R | A | -2.5832 | |
| 217 | D | A | -2.6995 | |
| 218 | T | A | -1.9251 | |
| 219 | I | A | -1.3513 | |
| 220 | F | A | -1.0969 | |
| 221 | Q | A | -2.2876 | |
| 222 | K | A | -3.0494 | |
| 223 | E | A | -2.9729 | |
| 224 | R | A | -2.4345 | |
| 225 | F | A | -0.4579 | |
| 226 | N | A | -1.5066 | |
| 227 | I | A | -0.1300 | |
| 228 | D | A | -0.8689 | |
| 229 | M | A | -0.2221 | |
| 230 | P | A | -0.8822 | |
| 231 | H | A | -1.9827 | |
| 232 | R | A | -2.7579 | |
| 233 | F | A | -1.8203 | |
| 234 | K | A | -1.4791 | |
| 235 | V | A | 0.2502 | |
| 236 | Y | A | -0.0195 | |
| 237 | N | A | -0.4720 | |
| 238 | Y | A | 0.4955 | |
| 239 | M | A | 1.1788 | |
| 240 | S | A | 0.2663 | |
| 241 | P | A | 0.3487 | |
| 242 | T | A | 0.4069 | |
| 243 | F | A | 0.5562 | |
| 244 | C | A | 0.0000 | |
| 245 | D | A | -0.1750 | |
| 246 | H | A | 0.0000 | |
| 247 | C | A | -0.1389 | |
| 248 | G | A | 0.0000 | |
| 249 | T | A | 0.3164 | |
| 250 | L | A | 0.7272 | |
| 251 | L | A | 0.0000 | |
| 252 | W | A | 1.4249 | |
| 253 | G | A | 0.8954 | |
| 254 | L | A | 1.9268 | |
| 255 | V | A | 1.6137 | |
| 256 | K | A | -0.6449 | |
| 257 | Q | A | 0.0000 | |
| 258 | G | A | 0.0000 | |
| 259 | L | A | 0.0000 | |
| 260 | K | A | -1.5056 | |
| 261 | C | A | 0.0000 | |
| 262 | E | A | -3.0953 | |
| 263 | D | A | -2.4277 | |
| 264 | C | A | -1.0971 | |
| 265 | G | A | -1.1964 | |
| 266 | M | A | -0.7456 | |
| 267 | N | A | -0.5260 | |
| 268 | V | A | 0.0000 | |
| 269 | H | A | 0.0000 | |
| 270 | H | A | -2.4057 | |
| 271 | K | A | -2.9274 | |
| 272 | C | A | 0.0000 | |
| 273 | R | A | -3.1439 | |
| 274 | E | A | -3.3323 | |
| 275 | K | A | -2.7668 | |
| 276 | V | A | -1.7497 | |
| 277 | A | A | -1.3981 | |
| 278 | N | A | -1.1421 | |
| 279 | L | A | -0.0920 | |
| 280 | C | A | 0.0000 | |
| 281 | G | A | -0.5539 | |
| 282 | I | A | 0.2326 | |
| 283 | N | A | -0.7305 | |
| 284 | Q | A | -0.7304 | |
| 285 | K | A | -0.6958 | |
| 286 | L | A | 0.2793 | |
| 287 | L | A | -0.2054 | |
| 288 | A | A | 0.0000 | |
| 289 | E | A | -1.7930 | |
| 290 | A | A | -0.5495 | |
| 291 | L | A | -0.3996 | |
| 292 | N | A | -2.0764 | |
| 293 | Q | A | -2.0363 | |
| 294 | V | A | -0.2033 | |
| 295 | T | A | -1.0066 | |
| 296 | Q | A | -2.5376 | |
| 297 | K | A | -2.8702 | |
| 298 | A | A | -1.7382 | |
| 299 | S | A | -2.1789 | |
| 300 | R | A | -3.6500 | |
| 301 | K | A | -3.3088 | |
| 302 | P | A | -2.4300 | |
| 303 | E | A | -2.5975 | |
| 304 | T | A | -1.4698 | |
| 305 | P | A | -1.5835 | |
| 306 | E | A | -1.6070 | |
| 307 | T | A | -0.3502 | |
| 308 | V | A | 1.5744 | |
| 309 | G | A | 1.5834 | |
| 310 | I | A | 2.4716 | |
| 311 | Y | A | 1.5072 | |
| 312 | Q | A | -0.1468 | |
| 313 | G | A | -0.0854 | |
| 314 | F | A | 0.2393 | |
| 315 | E | A | -2.2862 | |
| 316 | K | A | -3.0783 | |
| 317 | K | A | -2.9520 | |
| 318 | T | A | -0.9626 | |
| 319 | A | A | 0.4941 | |
| 320 | V | A | 1.5830 | |
| 321 | S | A | 0.1306 | |
| 322 | G | A | -1.1751 | |
| 323 | N | A | -1.9972 | |
| 324 | D | A | -1.6513 | |
| 325 | I | A | 0.0737 | |
| 326 | P | A | -1.1832 | |
| 327 | D | A | -2.6173 | |
| 328 | N | A | -2.7504 | |
| 329 | N | A | -2.5046 | |
| 330 | G | A | -1.4587 | |
| 331 | T | A | -0.4349 | |
| 332 | Y | A | 0.4323 | |
| 333 | G | A | -0.9713 | |
| 334 | K | A | -1.4340 | |
| 335 | I | A | -0.1839 | |
| 336 | W | A | -0.7182 | |
| 337 | E | A | -2.1837 | |
| 338 | G | A | -1.6474 | |
| 339 | S | A | -1.5563 | |
| 340 | N | A | -2.3064 | |
| 341 | R | A | -2.2770 | |
| 342 | C | A | -2.1887 | |
| 343 | R | A | -2.9327 | |
| 344 | L | A | -1.6650 | |
| 345 | E | A | -2.8187 | |
| 346 | N | A | -2.6579 | |
| 347 | F | A | 0.0000 | |
| 348 | T | A | -0.9962 | |
| 349 | F | A | -0.5146 | |
| 350 | Q | A | -0.8258 | |
| 351 | K | A | -1.3237 | |
| 352 | V | A | 0.0000 | |
| 353 | L | A | 0.0000 | |
| 354 | G | A | -1.5017 | |
| 355 | K | A | -1.7968 | |
| 356 | G | A | -1.2433 | |
| 357 | S | A | -0.3996 | |
| 358 | F | A | -0.1379 | |
| 359 | G | A | -0.4237 | |
| 360 | K | A | -0.9936 | |
| 361 | V | A | -0.4567 | |
| 362 | L | A | 0.0000 | |
| 363 | L | A | 0.0000 | |
| 364 | A | A | 0.0000 | |
| 365 | E | A | -1.6630 | |
| 366 | L | A | 0.0000 | |
| 367 | K | A | -3.0805 | |
| 368 | G | A | -2.3271 | |
| 369 | K | A | -2.6117 | |
| 370 | E | A | -3.0295 | |
| 371 | R | A | -2.1383 | |
| 372 | Y | A | -1.1476 | |
| 373 | F | A | 0.0000 | |
| 374 | A | A | 0.0000 | |
| 375 | I | A | 0.0000 | |
| 376 | K | A | -0.4680 | |
| 377 | Y | A | 0.0000 | |
| 378 | L | A | 0.0000 | |
| 379 | K | A | 0.1151 | |
| 380 | K | A | 0.0000 | |
| 381 | D | A | 0.0000 | |
| 382 | V | A | 0.3679 | |
| 383 | V | A | 0.0000 | |
| 384 | L | A | -0.3718 | |
| 385 | I | A | 0.1760 | |
| 386 | D | A | -1.7110 | |
| 387 | D | A | -2.3346 | |
| 388 | D | A | -1.6598 | |
| 389 | V | A | -1.1912 | |
| 390 | E | A | -1.9356 | |
| 391 | C | A | -1.0498 | |
| 392 | T | A | 0.0000 | |
| 393 | M | A | -0.8316 | |
| 394 | V | A | -0.6391 | |
| 395 | E | A | 0.0000 | |
| 396 | K | A | 0.0000 | |
| 397 | R | A | -0.3428 | |
| 398 | V | A | 0.0000 | |
| 399 | L | A | 0.0000 | |
| 400 | A | A | -0.1359 | |
| 401 | L | A | -0.2355 | |
| 402 | A | A | 0.0000 | |
| 403 | W | A | -0.6571 | |
| 404 | E | A | -1.5838 | |
| 405 | N | A | 0.0000 | |
| 406 | P | A | -0.9606 | |
| 407 | F | A | 0.0000 | |
| 408 | L | A | 0.0000 | |
| 409 | T | A | 0.0000 | |
| 410 | H | A | -0.2542 | |
| 411 | L | A | 0.0000 | |
| 412 | I | A | 0.0000 | |
| 413 | C | A | 0.0000 | |
| 414 | T | A | 0.0000 | |
| 415 | F | A | 0.0000 | |
| 416 | Q | A | -1.3268 | |
| 417 | T | A | -1.3836 | |
| 418 | K | A | -2.3757 | |
| 419 | D | A | -1.4098 | |
| 420 | H | A | 0.0000 | |
| 421 | L | A | 0.0000 | |
| 422 | F | A | 0.0000 | |
| 423 | F | A | 0.0000 | |
| 424 | V | A | 0.0000 | |
| 425 | M | A | 0.0000 | |
| 426 | E | A | -0.3189 | |
| 427 | F | A | -0.2807 | |
| 428 | L | A | 0.0000 | |
| 429 | N | A | 0.0000 | |
| 430 | G | A | 0.0000 | |
| 431 | G | A | 0.0000 | |
| 432 | D | A | -0.6614 | |
| 433 | L | A | 0.0000 | |
| 434 | M | A | -0.8401 | |
| 435 | F | A | -0.8493 | |
| 436 | H | A | 0.0000 | |
| 437 | I | A | 0.0000 | |
| 438 | Q | A | -2.6474 | |
| 439 | D | A | -3.2743 | |
| 440 | K | A | -3.6052 | |
| 441 | G | A | -2.8075 | |
| 442 | R | A | -2.7491 | |
| 443 | F | A | 0.0000 | |
| 444 | E | A | -1.5063 | |
| 445 | L | A | 0.3671 | |
| 446 | Y | A | 1.0422 | |
| 447 | R | A | 0.0000 | |
| 448 | A | A | 0.0000 | |
| 449 | T | A | 0.0000 | |
| 450 | F | A | 0.0000 | |
| 451 | Y | A | 0.0000 | |
| 452 | A | A | 0.0000 | |
| 453 | A | A | 0.0000 | |
| 454 | E | A | 0.0000 | |
| 455 | I | A | 0.0000 | |
| 456 | I | A | 0.0000 | |
| 457 | C | A | 0.0000 | |
| 458 | G | A | 0.0000 | |
| 459 | L | A | 0.0000 | |
| 460 | Q | A | -0.4677 | |
| 461 | F | A | -0.5131 | |
| 462 | L | A | 0.0000 | |
| 463 | H | A | -0.4863 | |
| 464 | G | A | -0.6361 | |
| 465 | K | A | -1.0249 | |
| 466 | G | A | 0.0000 | |
| 467 | I | A | 0.0000 | |
| 468 | I | A | 0.0000 | |
| 469 | Y | A | 0.0000 | |
| 470 | R | A | -0.2133 | |
| 471 | D | A | -0.6620 | |
| 472 | L | A | 0.0000 | |
| 473 | K | A | -0.8924 | |
| 474 | L | A | 0.0000 | |
| 475 | D | A | -1.4208 | |
| 476 | N | A | 0.0000 | |
| 477 | V | A | 0.0000 | |
| 478 | M | A | -0.2253 | |
| 479 | L | A | 0.0000 | |
| 480 | D | A | -1.6276 | |
| 481 | K | A | -3.2293 | |
| 482 | D | A | -3.0810 | |
| 483 | G | A | 0.0000 | |
| 484 | H | A | 0.0000 | |
| 485 | I | A | 0.0000 | |
| 486 | K | A | 0.0000 | |
| 487 | I | A | 0.0000 | |
| 488 | A | A | 0.0000 | |
| 489 | D | A | -1.2456 | |
| 490 | F | A | 0.0000 | |
| 491 | G | A | -0.6371 | |
| 492 | M | A | -0.2239 | |
| 493 | C | A | 0.0000 | |
| 494 | K | A | -1.1077 | |
| 495 | E | A | -1.4623 | |
| 496 | N | A | -1.6382 | |
| 497 | I | A | 0.0000 | |
| 498 | F | A | 0.0473 | |
| 499 | G | A | -1.1041 | |
| 500 | E | A | -2.3853 | |
| 501 | N | A | -2.6166 | |
| 502 | R | A | -2.4069 | |
| 503 | A | A | 0.0000 | |
| 504 | S | A | -0.7176 | |
| 505 | T | A | 0.0179 | |
| 506 | F | A | 0.9062 | |
| 507 | C | A | 0.5509 | |
| 508 | G | A | -0.0466 | |
| 509 | T | A | -0.3469 | |
| 510 | P | A | -0.6439 | |
| 511 | D | A | -0.8608 | |
| 512 | Y | A | 0.0000 | |
| 513 | I | A | 0.0000 | |
| 514 | A | A | 0.0000 | |
| 515 | P | A | 0.0000 | |
| 516 | E | A | 0.0000 | |
| 517 | I | A | 0.0000 | |
| 518 | L | A | -0.5397 | |
| 519 | Q | A | -1.8285 | |
| 520 | G | A | -1.4887 | |
| 521 | L | A | -0.8347 | |
| 522 | K | A | -2.0004 | |
| 523 | Y | A | 0.0000 | |
| 524 | S | A | -0.7009 | |
| 525 | F | A | 0.4336 | |
| 526 | S | A | 0.0000 | |
| 527 | V | A | 0.0000 | |
| 528 | D | A | 0.0000 | |
| 529 | W | A | 0.0000 | |
| 530 | W | A | 0.0000 | |
| 531 | S | A | 0.0000 | |
| 532 | F | A | 0.0000 | |
| 533 | G | A | 0.0000 | |
| 534 | V | A | 0.0000 | |
| 535 | L | A | 0.0000 | |
| 536 | L | A | 0.0000 | |
| 537 | Y | A | 0.0000 | |
| 538 | E | A | 0.0000 | |
| 539 | M | A | 0.0000 | |
| 540 | L | A | 0.0000 | |
| 541 | I | A | -0.6285 | |
| 542 | G | A | -1.5694 | |
| 543 | Q | A | -1.5333 | |
| 544 | S | A | -1.0175 | |
| 545 | P | A | 0.0000 | |
| 546 | F | A | 0.0000 | |
| 547 | H | A | -2.5603 | |
| 548 | G | A | -3.3617 | |
| 549 | D | A | -3.5639 | |
| 550 | D | A | -3.5633 | |
| 551 | E | A | -3.3673 | |
| 552 | D | A | -3.9097 | |
| 553 | E | A | -4.3824 | |
| 554 | L | A | 0.0000 | |
| 555 | F | A | -2.2792 | |
| 556 | E | A | -2.3480 | |
| 557 | S | A | 0.0000 | |
| 558 | I | A | 0.0000 | |
| 559 | R | A | -0.8345 | |
| 560 | V | A | 0.4948 | |
| 561 | D | A | -1.0550 | |
| 562 | T | A | -0.8185 | |
| 563 | P | A | 0.0000 | |
| 564 | H | A | -1.3455 | |
| 565 | Y | A | -0.8500 | |
| 566 | P | A | 0.0000 | |
| 567 | R | A | -1.6061 | |
| 568 | W | A | -0.0657 | |
| 569 | I | A | -0.5204 | |
| 570 | T | A | -1.2479 | |
| 571 | K | A | -2.5760 | |
| 572 | E | A | -2.4898 | |
| 573 | S | A | 0.0000 | |
| 574 | K | A | -2.3822 | |
| 575 | D | A | -2.3922 | |
| 576 | I | A | 0.0000 | |
| 577 | M | A | 0.0000 | |
| 578 | E | A | -2.7159 | |
| 579 | K | A | -2.4500 | |
| 580 | L | A | 0.0000 | |
| 581 | F | A | 0.0000 | |
| 582 | E | A | -2.1952 | |
| 583 | R | A | -1.6694 | |
| 584 | D | A | -1.6833 | |
| 585 | P | A | -0.8928 | |
| 586 | A | A | -0.8436 | |
| 587 | K | A | -2.0799 | |
| 588 | R | A | 0.0000 | |
| 589 | L | A | -0.9092 | |
| 590 | G | A | -0.3114 | |
| 591 | V | A | 0.5943 | |
| 592 | T | A | -0.5048 | |
| 593 | G | A | -0.7820 | |
| 594 | N | A | -0.8385 | |
| 595 | I | A | 0.0000 | |
| 596 | R | A | -0.3946 | |
| 597 | L | A | 0.6228 | |
| 598 | H | A | 0.0000 | |
| 599 | P | A | -0.8872 | |
| 600 | F | A | 0.0000 | |
| 601 | F | A | 0.0000 | |
| 602 | K | A | -1.7524 | |
| 603 | T | A | -0.9381 | |
| 604 | I | A | -0.8594 | |
| 605 | N | A | -1.9061 | |
| 606 | W | A | -1.6073 | |
| 607 | N | A | -2.2925 | |
| 608 | L | A | -2.1292 | |
| 609 | L | A | 0.0000 | |
| 610 | E | A | -2.5400 | |
| 611 | K | A | -3.0048 | |
| 612 | R | A | -2.7260 | |
| 613 | K | A | -3.0998 | |
| 614 | V | A | -2.1270 | |
| 615 | E | A | -2.5103 | |
| 616 | P | A | 0.0000 | |
| 617 | P | A | -0.7791 | |
| 618 | F | A | -1.0527 | |
| 619 | K | A | -2.9290 | |
| 620 | P | A | 0.0000 | |
| 621 | K | A | -2.8361 | |
| 622 | V | A | -2.2907 | |
| 623 | K | A | -2.2678 | |
| 624 | S | A | -1.3371 | |
| 625 | P | A | -1.1964 | |
| 626 | S | A | -0.8379 | |
| 627 | D | A | -0.8879 | |
| 628 | Y | A | -0.1776 | |
| 629 | S | A | -0.7510 | |
| 630 | N | A | 0.0000 | |
| 631 | F | A | 0.0000 | |
| 632 | D | A | -2.1007 | |
| 633 | P | A | -2.1641 | |
| 634 | E | A | -2.8733 | |
| 635 | F | A | -2.3968 | |
| 636 | L | A | -2.1149 | |
| 637 | N | A | -3.0747 | |
| 638 | E | A | -3.4345 | |
| 639 | K | A | -3.0688 | |
| 640 | P | A | -1.9424 | |
| 641 | Q | A | -1.5640 | |
| 642 | L | A | 0.0728 | |
| 643 | S | A | 0.4970 | |
| 644 | F | A | 1.2480 | |
| 645 | S | A | 0.0000 | |
| 646 | D | A | -2.2563 | |
| 647 | K | A | -2.7378 | |
| 648 | N | A | -2.6875 | |
| 649 | L | A | -1.8001 | |
| 650 | I | A | 0.0000 | |
| 651 | D | A | -3.2391 | |
| 652 | S | A | -1.8327 | |
| 653 | M | A | 0.0000 | |
| 654 | D | A | -2.2634 | |
| 655 | Q | A | -2.3546 | |
| 656 | T | A | -1.4381 | |
| 657 | A | A | -1.2146 | |
| 658 | F | A | 0.0000 | |
| 659 | K | A | -2.0973 | |
| 660 | G | A | -1.5829 | |
| 661 | F | A | 0.0000 | |
| 662 | S | A | -1.0406 | |
| 663 | F | A | 0.0000 | |
| 664 | V | A | -0.5853 | |
| 665 | N | A | 0.0000 | |
| 666 | P | A | -0.9641 | |
| 667 | K | A | -1.5546 | |
| 668 | Y | A | -1.0993 | |
| 669 | E | A | -1.6814 | |
| 670 | Q | A | -1.9402 | |
| 671 | F | A | -0.8287 | |
| 672 | L | A | -1.1901 | |
| 673 | E | A | -2.1965 |
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 | -0.6887 | 6.1703 | View | CSV | PDB |
| 4.5 | -0.769 | 6.1703 | View | CSV | PDB |
| 5.0 | -0.8675 | 6.1703 | View | CSV | PDB |
| 5.5 | -0.9636 | 6.1703 | View | CSV | PDB |
| 6.0 | -1.0351 | 6.1703 | View | CSV | PDB |
| 6.5 | -1.0665 | 6.1703 | View | CSV | PDB |
| 7.0 | -1.0578 | 6.1703 | View | CSV | PDB |
| 7.5 | -1.0223 | 6.1703 | View | CSV | PDB |
| 8.0 | -0.9722 | 6.1703 | View | CSV | PDB |
| 8.5 | -0.9121 | 6.1703 | View | CSV | PDB |
| 9.0 | -0.8422 | 6.1703 | 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