| Chain sequence(s) |
A: DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLNGVKPLILKDCSVAGWLLGNPMCDEFIRVPEWSYIVERANPANDLCYPGSLNDYEELKHLLSRINHFEKILIIPKSSWPNHETSLGVSAACPYQGAPSFFRNVVWLIKKNDTYPTIKISYNNTNREDLLILWGIHHSNNAEEQTNLYKNPTTYISVGTSTLNQRLVPKIATRSQVNGQRGRMDFFWTILKPDDAIHFESNGNFIAPEYAYKIVKKGDSTIMKSGVEYGHCNTKCQTPVGAINSSMPFHNIHPLTIGECPKYVKSNKLVLATGLRNSPLRETRGLFGAIAGFIEGGWQGMVDGWYGYHHSNEQGSGYAADKESTQKAIDGVTNKVNSIIDKMNTQFEAVGREFNNLERRIENLNKKMEDGFLDVWTYNAELLVLMENERTLDFHDSNVKNLYNKVRLQLRDNAKELGNGCFEFYHKCDNECMESVRNGTYDYPQYSEEARLKREEISGVKLESIGTYQ
C: DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLNGVKPLILKDCSVAGWLLGNPMCDEFIRVPEWSYIVERANPANDLCYPGSLNDYEELKHLLSRINHFEKILIIPKSSWPNHETSLGVSAACPYQGAPSFFRNVVWLIKKNDTYPTIKISYNNTNREDLLILWGIHHSNNAEEQTNLYKNPTTYISVGTSTLNQRLVPKIATRSQVNGQRGRMDFFWTILKPDDAIHFESNGNFIAPEYAYKIVKKGDSTIMKSGVEYGHCNTKCQTPVGAINSSMPFHNIHPLTIGECPKYVKSNKLVLATGLRNSPLRETRGLFGAIAGFIEGGWQGMVDGWYGYHHSNEQGSGYAADKESTQKAIDGVTNKVNSIIDKMNTQFEAVGREFNNLERRIENLNKKMEDGFLDVWTYNAELLVLMENERTLDFHDSNVKNLYNKVRLQLRDNAKELGNGCFEFYHKCDNECMESVRNGTYDYPQYSEEARLKREEISGVKLESIGTYQ B: DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLNGVKPLILKDCSVAGWLLGNPMCDEFIRVPEWSYIVERANPANDLCYPGSLNDYEELKHLLSRINHFEKILIIPKSSWPNHETSLGVSAACPYQGAPSFFRNVVWLIKKNDTYPTIKISYNNTNREDLLILWGIHHSNNAEEQTNLYKNPTTYISVGTSTLNQRLVPKIATRSQVNGQRGRMDFFWTILKPDDAIHFESNGNFIAPEYAYKIVKKGDSTIMKSGVEYGHCNTKCQTPVGAINSSMPFHNIHPLTIGECPKYVKSNKLVLATGLRNSPLRETRGLFGAIAGFIEGGWQGMVDGWYGYHHSNEQGSGYAADKESTQKAIDGVTNKVNSIIDKMNTQFEAVGREFNNLERRIENLNKKMEDGFLDVWTYNAELLVLMENERTLDFHDSNVKNLYNKVRLQLRDNAKELGNGCFEFYHKCDNECMESVRNGTYDYPQYSEEARLKREEISGVKLESIGTYQ input PDB |
| Selected Chain(s) | A,B,C |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Mutated residues | LS328A,FS329A |
| Energy difference between WT (input) and mutated protein (by FoldX) | 0.905446 kcal/mol |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[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] FoldX: Building mutant model (00:10:34)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:06)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/9806378486cb133/tmp/folded.pdb (00:11:06)
[INFO] Main: Simulation completed successfully. (00:21:23)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 1 | D | A | -2.4562 | |
| 2 | Q | A | -1.3874 | |
| 3 | I | A | 0.0000 | |
| 4 | C | A | 0.0000 | |
| 5 | I | A | 0.0000 | |
| 6 | G | A | 0.0000 | |
| 7 | Y | A | 0.0000 | |
| 8 | H | A | 0.0000 | |
| 9 | A | A | 0.0000 | |
| 10 | N | A | -1.2108 | |
| 11 | N | A | -1.7911 | |
| 12 | S | A | -1.3419 | |
| 13 | T | A | -1.2369 | |
| 14 | E | A | -2.0054 | |
| 15 | Q | A | -1.9260 | |
| 16 | V | A | 0.0000 | |
| 17 | D | A | -1.4490 | |
| 18 | T | A | 0.0000 | |
| 19 | I | A | 0.0000 | |
| 20 | M | A | -1.0624 | |
| 21 | E | A | -1.8883 | |
| 22 | K | A | -1.9364 | |
| 23 | N | A | -2.2675 | |
| 24 | V | A | 0.0000 | |
| 25 | T | A | -1.3815 | |
| 26 | V | A | 0.0000 | |
| 27 | T | A | 0.0000 | |
| 28 | H | A | -1.0340 | |
| 29 | A | A | -0.9387 | |
| 30 | Q | A | -1.0218 | |
| 31 | D | A | -0.9530 | |
| 32 | I | A | 0.0000 | |
| 33 | L | A | 0.0000 | |
| 34 | E | A | -1.1952 | |
| 35 | K | A | -1.5551 | |
| 36 | T | A | -1.2152 | |
| 37 | H | A | -1.4576 | |
| 38 | N | A | -1.4924 | |
| 39 | G | A | -1.0940 | |
| 40 | K | A | -1.7955 | |
| 41 | L | A | 0.0000 | |
| 42 | C | A | 0.0000 | |
| 43 | D | A | -2.1122 | |
| 44 | L | A | 0.0000 | |
| 45 | N | A | -2.3062 | |
| 46 | G | A | -1.8028 | |
| 47 | V | A | -1.6856 | |
| 48 | K | A | -2.3112 | |
| 49 | P | A | -0.9866 | |
| 50 | L | A | 0.0000 | |
| 51 | I | A | -1.0174 | |
| 52 | L | A | 0.0000 | |
| 53 | K | A | -2.4303 | |
| 54 | D | A | -2.2291 | |
| 55 | C | A | 0.0000 | |
| 56 | S | A | 0.0000 | |
| 57 | V | A | 0.0000 | |
| 58 | A | A | 0.0000 | |
| 59 | G | A | 0.0000 | |
| 60 | W | A | 0.0000 | |
| 61 | L | A | 0.0000 | |
| 62 | L | A | 0.0000 | |
| 63 | G | A | -0.2141 | |
| 64 | N | A | 0.0000 | |
| 65 | P | A | 0.0000 | |
| 66 | M | A | -0.1580 | |
| 67 | C | A | 0.0000 | |
| 68 | D | A | -1.2842 | |
| 69 | E | A | -2.1449 | |
| 70 | F | A | 0.0000 | |
| 71 | I | A | -0.9822 | |
| 72 | R | A | -2.2084 | |
| 73 | V | A | -1.5718 | |
| 74 | P | A | -1.6357 | |
| 75 | E | A | -2.2617 | |
| 76 | W | A | 0.0000 | |
| 77 | S | A | 0.0000 | |
| 78 | Y | A | 0.0000 | |
| 79 | I | A | 0.0000 | |
| 80 | V | A | 0.0000 | |
| 81 | E | A | 0.0000 | |
| 82 | R | A | -2.4307 | |
| 83 | A | A | -1.6589 | |
| 84 | N | A | -2.0465 | |
| 85 | P | A | -1.8477 | |
| 86 | A | A | -1.1662 | |
| 87 | N | A | -1.0540 | |
| 88 | D | A | -1.1429 | |
| 89 | L | A | -0.5140 | |
| 90 | C | A | 0.0000 | |
| 91 | Y | A | 0.0000 | |
| 92 | P | A | 0.0000 | |
| 93 | G | A | -0.3646 | |
| 94 | S | A | -0.5086 | |
| 95 | L | A | 0.0000 | |
| 96 | N | A | -1.0211 | |
| 97 | D | A | -1.1626 | |
| 98 | Y | A | -0.6657 | |
| 99 | E | A | -0.8143 | |
| 100 | E | A | 0.0000 | |
| 101 | L | A | 0.0000 | |
| 102 | K | A | -0.4480 | |
| 103 | H | A | 0.0000 | |
| 104 | L | A | 0.0000 | |
| 105 | L | A | 0.0000 | |
| 106 | S | A | 0.0000 | |
| 107 | R | A | -1.4346 | |
| 108 | I | A | 0.0000 | |
| 109 | N | A | -1.9747 | |
| 110 | H | A | -1.6029 | |
| 111 | F | A | 0.0000 | |
| 112 | E | A | -1.7594 | |
| 113 | K | A | -0.8129 | |
| 114 | I | A | 0.3790 | |
| 115 | L | A | 1.1773 | |
| 116 | I | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | P | A | -0.3725 | |
| 119 | K | A | -1.2671 | |
| 120 | S | A | -1.0002 | |
| 121 | S | A | -0.7417 | |
| 122 | W | A | 0.0000 | |
| 123 | P | A | -1.2784 | |
| 124 | N | A | -1.9170 | |
| 125 | H | A | 0.0000 | |
| 126 | E | A | -1.1257 | |
| 127 | T | A | -0.4827 | |
| 128 | S | A | 0.3205 | |
| 129 | L | A | 1.3280 | |
| 130 | G | A | 0.0000 | |
| 131 | V | A | 0.9417 | |
| 132 | S | A | 0.0000 | |
| 133 | A | A | -0.2443 | |
| 134 | A | A | -0.3814 | |
| 135 | C | A | 0.0000 | |
| 136 | P | A | -0.1718 | |
| 137 | Y | A | -0.1566 | |
| 138 | Q | A | -1.1389 | |
| 139 | G | A | -0.9289 | |
| 140 | A | A | -0.4529 | |
| 141 | P | A | -0.0551 | |
| 142 | S | A | 0.0957 | |
| 143 | F | A | 0.0000 | |
| 144 | F | A | 0.0000 | |
| 145 | R | A | -0.5972 | |
| 146 | N | A | 0.0000 | |
| 147 | V | A | 0.0000 | |
| 148 | V | A | 0.0000 | |
| 149 | W | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | I | A | 0.0000 | |
| 152 | K | A | -2.2089 | |
| 153 | K | A | -2.5633 | |
| 154 | N | A | -2.7945 | |
| 155 | D | A | -3.2135 | |
| 156 | T | A | -2.2283 | |
| 157 | Y | A | 0.0000 | |
| 158 | P | A | -1.1136 | |
| 159 | T | A | -0.7001 | |
| 160 | I | A | 0.0000 | |
| 161 | K | A | -1.7010 | |
| 162 | I | A | -0.5903 | |
| 163 | S | A | -0.6266 | |
| 164 | Y | A | -0.4712 | |
| 165 | N | A | -1.8581 | |
| 166 | N | A | 0.0000 | |
| 167 | T | A | -1.7127 | |
| 168 | N | A | -2.0062 | |
| 169 | R | A | -2.6010 | |
| 170 | E | A | 0.0000 | |
| 171 | D | A | -1.8580 | |
| 172 | L | A | 0.0000 | |
| 173 | L | A | 0.0000 | |
| 174 | I | A | 0.0000 | |
| 175 | L | A | 0.0000 | |
| 176 | W | A | 0.0000 | |
| 177 | G | A | 0.0000 | |
| 178 | I | A | 0.0000 | |
| 179 | H | A | 0.0000 | |
| 180 | H | A | 0.0000 | |
| 181 | S | A | 0.0000 | |
| 182 | N | A | -1.2272 | |
| 183 | N | A | -1.3933 | |
| 184 | A | A | -1.4632 | |
| 185 | E | A | -2.7197 | |
| 186 | E | A | -2.0585 | |
| 187 | Q | A | 0.0000 | |
| 188 | T | A | -2.3888 | |
| 189 | N | A | -2.5987 | |
| 190 | L | A | -1.7022 | |
| 191 | Y | A | 0.0000 | |
| 192 | K | A | -2.7212 | |
| 193 | N | A | -1.3021 | |
| 194 | P | A | -1.1562 | |
| 195 | T | A | -0.1622 | |
| 196 | T | A | 0.0000 | |
| 197 | Y | A | 0.6702 | |
| 198 | I | A | 0.0000 | |
| 199 | S | A | 0.0000 | |
| 200 | V | A | 0.0000 | |
| 201 | G | A | 0.0000 | |
| 202 | T | A | 0.0000 | |
| 203 | S | A | -0.7232 | |
| 204 | T | A | 0.0012 | |
| 205 | L | A | 0.0405 | |
| 206 | N | A | -0.3973 | |
| 207 | Q | A | -0.4793 | |
| 208 | R | A | -0.2824 | |
| 209 | L | A | 0.6011 | |
| 210 | V | A | 1.6689 | |
| 211 | P | A | 0.0000 | |
| 212 | K | A | -0.1809 | |
| 213 | I | A | -0.0679 | |
| 214 | A | A | 0.0000 | |
| 215 | T | A | -0.8524 | |
| 216 | R | A | 0.0000 | |
| 217 | S | A | -1.1841 | |
| 218 | Q | A | -1.9112 | |
| 219 | V | A | -1.2804 | |
| 220 | N | A | -1.7535 | |
| 221 | G | A | -1.6016 | |
| 222 | Q | A | -1.5978 | |
| 223 | R | A | -1.8307 | |
| 224 | G | A | 0.0000 | |
| 225 | R | A | 0.0000 | |
| 226 | M | A | 0.0000 | |
| 227 | D | A | -0.4169 | |
| 228 | F | A | 0.0000 | |
| 229 | F | A | -0.1103 | |
| 230 | W | A | 0.0428 | |
| 231 | T | A | -0.0546 | |
| 232 | I | A | -0.2433 | |
| 233 | L | A | 0.0000 | |
| 234 | K | A | -2.3716 | |
| 235 | P | A | -2.5406 | |
| 236 | D | A | -2.8585 | |
| 237 | D | A | 0.0000 | |
| 238 | A | A | 0.0000 | |
| 239 | I | A | 0.0000 | |
| 240 | H | A | -0.5686 | |
| 241 | F | A | 0.0000 | |
| 242 | E | A | -0.9097 | |
| 243 | S | A | 0.0000 | |
| 244 | N | A | -0.7141 | |
| 245 | G | A | 0.0000 | |
| 246 | N | A | 0.0000 | |
| 247 | F | A | 0.0000 | |
| 248 | I | A | 0.0000 | |
| 249 | A | A | 0.0000 | |
| 250 | P | A | 0.0000 | |
| 251 | E | A | 0.0000 | |
| 252 | Y | A | 0.6352 | |
| 253 | A | A | 0.0000 | |
| 254 | Y | A | 0.0000 | |
| 255 | K | A | -1.1093 | |
| 256 | I | A | 0.0000 | |
| 257 | V | A | -1.2730 | |
| 258 | K | A | -1.8191 | |
| 259 | K | A | -2.3667 | |
| 260 | G | A | -1.6366 | |
| 261 | D | A | -1.2135 | |
| 262 | S | A | 0.0000 | |
| 263 | T | A | 0.0000 | |
| 264 | I | A | 0.0000 | |
| 265 | M | A | 0.0000 | |
| 266 | K | A | -2.2278 | |
| 267 | S | A | -1.4647 | |
| 268 | G | A | -1.4329 | |
| 269 | V | A | -1.0946 | |
| 270 | E | A | -2.0700 | |
| 271 | Y | A | -1.3226 | |
| 272 | G | A | -1.4849 | |
| 273 | H | A | -1.7613 | |
| 274 | C | A | -1.4923 | |
| 275 | N | A | -2.5222 | |
| 276 | T | A | 0.0000 | |
| 277 | K | A | -1.9252 | |
| 278 | C | A | 0.0000 | |
| 279 | Q | A | 0.0000 | |
| 280 | T | A | 0.0000 | |
| 281 | P | A | -0.2714 | |
| 282 | V | A | -0.1759 | |
| 283 | G | A | 0.0000 | |
| 284 | A | A | 0.0000 | |
| 285 | I | A | 0.0000 | |
| 286 | N | A | -1.9046 | |
| 287 | S | A | -0.9944 | |
| 288 | S | A | -0.5874 | |
| 289 | M | A | -0.5097 | |
| 290 | P | A | 0.0000 | |
| 291 | F | A | 0.0000 | |
| 292 | H | A | 0.0000 | |
| 293 | N | A | -1.0609 | |
| 294 | I | A | -0.3261 | |
| 295 | H | A | -0.1677 | |
| 296 | P | A | -0.1828 | |
| 297 | L | A | -0.1651 | |
| 298 | T | A | 0.0000 | |
| 299 | I | A | 0.0000 | |
| 300 | G | A | 0.0000 | |
| 301 | E | A | -1.1988 | |
| 302 | C | A | 0.0000 | |
| 303 | P | A | 0.0000 | |
| 304 | K | A | 0.0000 | |
| 305 | Y | A | 0.0613 | |
| 306 | V | A | 0.0000 | |
| 307 | K | A | -1.2291 | |
| 308 | S | A | 0.0000 | |
| 309 | N | A | -1.9939 | |
| 310 | K | A | -1.6583 | |
| 311 | L | A | 0.0000 | |
| 312 | V | A | -0.8524 | |
| 313 | L | A | 0.0000 | |
| 314 | A | A | 0.0000 | |
| 315 | T | A | -0.1961 | |
| 316 | G | A | 0.0000 | |
| 317 | L | A | 0.0000 | |
| 318 | R | A | -0.8038 | |
| 319 | N | A | -0.9631 | |
| 320 | S | A | -0.6459 | |
| 321 | P | A | -0.8283 | |
| 322 | L | A | -0.5588 | |
| 323 | R | A | -2.5407 | |
| 324 | E | A | -2.8690 | |
| 325 | T | A | -2.3373 | |
| 326 | R | A | -2.8943 | |
| 327 | G | A | -2.0484 | |
| 328 | S | A | -1.3214 | mutated: LS328A |
| 329 | S | A | -0.8544 | mutated: FS329A |
| 330 | G | A | -0.8555 | |
| 331 | A | A | -0.6539 | |
| 332 | I | A | 0.0000 | |
| 333 | A | A | 0.0000 | |
| 334 | G | A | -0.7561 | |
| 335 | F | A | -0.6398 | |
| 336 | I | A | 0.0000 | |
| 337 | E | A | -1.2318 | |
| 338 | G | A | -0.8837 | |
| 339 | G | A | 0.0000 | |
| 340 | W | A | 0.0000 | |
| 341 | Q | A | -0.9878 | |
| 342 | G | A | -0.6685 | |
| 343 | M | A | 0.0000 | |
| 344 | V | A | 0.5739 | |
| 345 | D | A | -1.1580 | |
| 346 | G | A | -0.9909 | |
| 347 | W | A | -0.2238 | |
| 348 | Y | A | 0.0000 | |
| 349 | G | A | 0.0000 | |
| 350 | Y | A | 0.0000 | |
| 351 | H | A | -0.0892 | |
| 352 | H | A | -0.7991 | |
| 353 | S | A | -1.5463 | |
| 354 | N | A | -2.7085 | |
| 355 | E | A | -3.2698 | |
| 356 | Q | A | -2.7185 | |
| 357 | G | A | -1.8734 | |
| 358 | S | A | -1.0947 | |
| 359 | G | A | -0.0687 | |
| 360 | Y | A | 0.3488 | |
| 361 | A | A | -0.2729 | |
| 362 | A | A | -0.8496 | |
| 363 | D | A | 0.0000 | |
| 364 | K | A | -3.5486 | |
| 365 | E | A | -3.3287 | |
| 366 | S | A | -2.3124 | |
| 367 | T | A | 0.0000 | |
| 368 | Q | A | -2.7251 | |
| 369 | K | A | -2.9553 | |
| 370 | A | A | 0.0000 | |
| 371 | I | A | -0.5523 | |
| 372 | D | A | -1.2616 | |
| 373 | G | A | 0.0000 | |
| 374 | V | A | 0.0000 | |
| 375 | T | A | -0.6856 | |
| 376 | N | A | -1.2265 | |
| 377 | K | A | 0.0000 | |
| 378 | V | A | 0.0000 | |
| 379 | N | A | -1.5478 | |
| 380 | S | A | 0.0000 | |
| 381 | I | A | 0.0000 | |
| 382 | I | A | -1.2431 | |
| 383 | D | A | -2.4926 | |
| 384 | K | A | -1.8509 | |
| 385 | M | A | 0.0000 | |
| 386 | N | A | -2.2643 | |
| 387 | T | A | -1.3411 | |
| 388 | Q | A | -0.8570 | |
| 389 | F | A | -0.1460 | |
| 390 | E | A | -0.7178 | |
| 391 | A | A | -0.4335 | |
| 392 | V | A | 0.0000 | |
| 393 | G | A | -0.8795 | |
| 394 | R | A | -1.5780 | |
| 395 | E | A | 0.0000 | |
| 396 | F | A | -0.7821 | |
| 397 | N | A | -1.0863 | |
| 398 | N | A | -1.2858 | |
| 399 | L | A | -0.3272 | |
| 400 | E | A | -0.7112 | |
| 401 | R | A | -0.8424 | |
| 402 | R | A | -0.7000 | |
| 403 | I | A | -0.4492 | |
| 404 | E | A | -1.2382 | |
| 405 | N | A | -1.0169 | |
| 406 | L | A | 0.0000 | |
| 407 | N | A | 0.0000 | |
| 408 | K | A | -1.5345 | |
| 409 | K | A | -1.1811 | |
| 410 | M | A | 0.0000 | |
| 411 | E | A | -0.9079 | |
| 412 | D | A | -1.3254 | |
| 413 | G | A | -0.7875 | |
| 414 | F | A | -0.1856 | |
| 415 | L | A | -0.3542 | |
| 416 | D | A | -0.7843 | |
| 417 | V | A | 0.0000 | |
| 418 | W | A | 0.0000 | |
| 419 | T | A | 0.0000 | |
| 420 | Y | A | 0.0000 | |
| 421 | N | A | -0.3583 | |
| 422 | A | A | 0.0000 | |
| 423 | E | A | -0.6439 | |
| 424 | L | A | 0.0000 | |
| 425 | L | A | 0.0000 | |
| 426 | V | A | 0.0000 | |
| 427 | L | A | 0.0000 | |
| 428 | M | A | 0.0000 | |
| 429 | E | A | 0.0000 | |
| 430 | N | A | 0.0000 | |
| 431 | E | A | -0.8999 | |
| 432 | R | A | -0.9805 | |
| 433 | T | A | 0.0000 | |
| 434 | L | A | 0.0000 | |
| 435 | D | A | -1.9381 | |
| 436 | F | A | -0.8318 | |
| 437 | H | A | 0.0000 | |
| 438 | D | A | -1.3141 | |
| 439 | S | A | -1.0493 | |
| 440 | N | A | -1.1169 | |
| 441 | V | A | 0.0000 | |
| 442 | K | A | -1.0623 | |
| 443 | N | A | -1.2324 | |
| 444 | L | A | 0.0000 | |
| 445 | Y | A | 0.0000 | |
| 446 | N | A | -1.0300 | |
| 447 | K | A | -1.0508 | |
| 448 | V | A | 0.0000 | |
| 449 | R | A | -1.0971 | |
| 450 | L | A | 0.0000 | |
| 451 | Q | A | -1.1501 | |
| 452 | L | A | 0.0000 | |
| 453 | R | A | -1.1405 | |
| 454 | D | A | -1.1509 | |
| 455 | N | A | 0.0000 | |
| 456 | A | A | 0.0000 | |
| 457 | K | A | -1.3015 | |
| 458 | E | A | -1.0606 | |
| 459 | L | A | -0.5278 | |
| 460 | G | A | -0.8222 | |
| 461 | N | A | -0.8154 | |
| 462 | G | A | 0.0000 | |
| 463 | C | A | -0.5199 | |
| 464 | F | A | 0.0000 | |
| 465 | E | A | -1.3344 | |
| 466 | F | A | 0.0000 | |
| 467 | Y | A | -1.3463 | |
| 468 | H | A | 0.0000 | |
| 469 | K | A | -2.8085 | |
| 470 | C | A | 0.0000 | |
| 471 | D | A | -3.2855 | |
| 472 | N | A | -3.0411 | |
| 473 | E | A | -2.8825 | |
| 474 | C | A | 0.0000 | |
| 475 | M | A | 0.0000 | |
| 476 | E | A | -2.6566 | |
| 477 | S | A | -2.2519 | |
| 478 | V | A | 0.0000 | |
| 479 | R | A | -1.7969 | |
| 480 | N | A | -2.2786 | |
| 481 | G | A | -1.5467 | |
| 482 | T | A | -1.3182 | |
| 483 | Y | A | 0.0000 | |
| 484 | D | A | -2.1695 | |
| 485 | Y | A | -1.4533 | |
| 486 | P | A | -1.6776 | |
| 487 | Q | A | -2.2670 | |
| 488 | Y | A | -2.0458 | |
| 489 | S | A | -2.1198 | |
| 490 | E | A | -2.9558 | |
| 491 | E | A | -3.0754 | |
| 492 | A | A | 0.0000 | |
| 493 | R | A | -1.7987 | |
| 494 | L | A | -1.5373 | |
| 495 | K | A | -1.8710 | |
| 496 | R | A | -1.3469 | |
| 497 | E | A | -1.4030 | |
| 498 | E | A | -1.7487 | |
| 499 | I | A | 0.5961 | |
| 500 | S | A | -0.5430 | |
| 501 | G | A | -0.9918 | |
| 502 | V | A | -1.2882 | |
| 503 | K | A | -2.3953 | |
| 504 | L | A | -1.6741 | |
| 505 | E | A | -1.9697 | |
| 506 | S | A | -0.6919 | |
| 507 | I | A | 1.1393 | |
| 508 | G | A | 0.3979 | |
| 509 | T | A | 0.5234 | |
| 510 | Y | A | 0.8370 | |
| 511 | Q | A | -0.6195 | |
| 1 | D | B | -2.3834 | |
| 2 | Q | B | -1.3400 | |
| 3 | I | B | 0.0000 | |
| 4 | C | B | 0.0000 | |
| 5 | I | B | 0.0000 | |
| 6 | G | B | 0.0000 | |
| 7 | Y | B | 0.0000 | |
| 8 | H | B | 0.0000 | |
| 9 | A | B | 0.0000 | |
| 10 | N | B | -1.2286 | |
| 11 | N | B | -1.7854 | |
| 12 | S | B | -1.3029 | |
| 13 | T | B | -1.1605 | |
| 14 | E | B | -1.8704 | |
| 15 | Q | B | -2.0328 | |
| 16 | V | B | 0.0000 | |
| 17 | D | B | -2.1357 | |
| 18 | T | B | 0.0000 | |
| 19 | I | B | 0.0000 | |
| 20 | M | B | -1.4006 | |
| 21 | E | B | -2.6436 | |
| 22 | K | B | -3.0453 | |
| 23 | N | B | -2.7975 | |
| 24 | V | B | 0.0000 | |
| 25 | T | B | -1.4731 | |
| 26 | V | B | 0.0000 | |
| 27 | T | B | 0.0000 | |
| 28 | H | B | -1.0143 | |
| 29 | A | B | -0.9474 | |
| 30 | Q | B | -1.0593 | |
| 31 | D | B | -1.0744 | |
| 32 | I | B | 0.0000 | |
| 33 | L | B | 0.0000 | |
| 34 | E | B | -1.2629 | |
| 35 | K | B | -1.6832 | |
| 36 | T | B | -1.2271 | |
| 37 | H | B | -1.4360 | |
| 38 | N | B | -1.4220 | |
| 39 | G | B | -1.1037 | |
| 40 | K | B | -1.8686 | |
| 41 | L | B | 0.0000 | |
| 42 | C | B | 0.0000 | |
| 43 | D | B | -2.2329 | |
| 44 | L | B | 0.0000 | |
| 45 | N | B | -2.5655 | |
| 46 | G | B | -1.9158 | |
| 47 | V | B | -1.6398 | |
| 48 | K | B | -2.3343 | |
| 49 | P | B | -0.9428 | |
| 50 | L | B | 0.0000 | |
| 51 | I | B | -1.0303 | |
| 52 | L | B | 0.0000 | |
| 53 | K | B | -2.6607 | |
| 54 | D | B | -1.9949 | |
| 55 | C | B | 0.0000 | |
| 56 | S | B | 0.0000 | |
| 57 | V | B | 0.0000 | |
| 58 | A | B | 0.0000 | |
| 59 | G | B | 0.0000 | |
| 60 | W | B | 0.0000 | |
| 61 | L | B | 0.0000 | |
| 62 | L | B | 0.0000 | |
| 63 | G | B | 0.0000 | |
| 64 | N | B | 0.0000 | |
| 65 | P | B | 0.0000 | |
| 66 | M | B | -0.2013 | |
| 67 | C | B | 0.0000 | |
| 68 | D | B | -1.6365 | |
| 69 | E | B | -2.4294 | |
| 70 | F | B | 0.0000 | |
| 71 | I | B | -1.5181 | |
| 72 | R | B | -2.5317 | |
| 73 | V | B | -1.7029 | |
| 74 | P | B | -1.9452 | |
| 75 | E | B | -2.3401 | |
| 76 | W | B | 0.0000 | |
| 77 | S | B | 0.0000 | |
| 78 | Y | B | 0.0000 | |
| 79 | I | B | 0.0000 | |
| 80 | V | B | 0.0000 | |
| 81 | E | B | 0.0000 | |
| 82 | R | B | -2.5189 | |
| 83 | A | B | -1.6555 | |
| 84 | N | B | -1.9992 | |
| 85 | P | B | -1.8004 | |
| 86 | A | B | -1.0760 | |
| 87 | N | B | -0.9511 | |
| 88 | D | B | -1.0390 | |
| 89 | L | B | -0.4854 | |
| 90 | C | B | 0.0000 | |
| 91 | Y | B | 0.0000 | |
| 92 | P | B | 0.0000 | |
| 93 | G | B | -0.3648 | |
| 94 | S | B | -0.4839 | |
| 95 | L | B | 0.0000 | |
| 96 | N | B | -0.9469 | |
| 97 | D | B | -0.8881 | |
| 98 | Y | B | -0.5211 | |
| 99 | E | B | -0.6559 | |
| 100 | E | B | 0.0000 | |
| 101 | L | B | 0.0000 | |
| 102 | K | B | -0.3457 | |
| 103 | H | B | 0.0000 | |
| 104 | L | B | -0.3140 | |
| 105 | L | B | 0.0000 | |
| 106 | S | B | 0.0000 | |
| 107 | R | B | -1.2544 | |
| 108 | I | B | 0.0000 | |
| 109 | N | B | -1.7059 | |
| 110 | H | B | -2.1910 | |
| 111 | F | B | 0.0000 | |
| 112 | E | B | -2.5828 | |
| 113 | K | B | -0.9686 | |
| 114 | I | B | 0.3181 | |
| 115 | L | B | 1.2147 | |
| 116 | I | B | 0.0000 | |
| 117 | I | B | 0.0000 | |
| 118 | P | B | -0.4138 | |
| 119 | K | B | -1.2745 | |
| 120 | S | B | -1.0288 | |
| 121 | S | B | -0.7679 | |
| 122 | W | B | 0.0000 | |
| 123 | P | B | -1.2768 | |
| 124 | N | B | -1.9200 | |
| 125 | H | B | 0.0000 | |
| 126 | E | B | -0.8179 | |
| 127 | T | B | -0.3180 | |
| 128 | S | B | 0.4335 | |
| 129 | L | B | 1.4652 | |
| 130 | G | B | 0.0000 | |
| 131 | V | B | 1.0329 | |
| 132 | S | B | 0.0000 | |
| 133 | A | B | -0.2210 | |
| 134 | A | B | -0.3614 | |
| 135 | C | B | 0.0000 | |
| 136 | P | B | -0.1706 | |
| 137 | Y | B | -0.1726 | |
| 138 | Q | B | -1.1474 | |
| 139 | G | B | -0.9299 | |
| 140 | A | B | -0.4437 | |
| 141 | P | B | -0.0284 | |
| 142 | S | B | 0.1347 | |
| 143 | F | B | 0.0000 | |
| 144 | F | B | 0.0000 | |
| 145 | R | B | -0.6179 | |
| 146 | N | B | 0.0000 | |
| 147 | V | B | 0.0000 | |
| 148 | V | B | 0.0000 | |
| 149 | W | B | 0.0000 | |
| 150 | L | B | 0.0000 | |
| 151 | I | B | -0.6055 | |
| 152 | K | B | -2.0208 | |
| 153 | K | B | -2.4444 | |
| 154 | N | B | -2.7673 | |
| 155 | D | B | -3.1846 | |
| 156 | T | B | -2.1826 | |
| 157 | Y | B | 0.0000 | |
| 158 | P | B | -1.1105 | |
| 159 | T | B | -0.7132 | |
| 160 | I | B | 0.0000 | |
| 161 | K | B | -1.7019 | |
| 162 | I | B | -0.5868 | |
| 163 | S | B | -0.6228 | |
| 164 | Y | B | -0.4692 | |
| 165 | N | B | -1.8615 | |
| 166 | N | B | 0.0000 | |
| 167 | T | B | -1.7549 | |
| 168 | N | B | -2.1030 | |
| 169 | R | B | -2.7159 | |
| 170 | E | B | -2.3646 | |
| 171 | D | B | -1.9607 | |
| 172 | L | B | 0.0000 | |
| 173 | L | B | 0.0000 | |
| 174 | I | B | 0.0000 | |
| 175 | L | B | 0.0000 | |
| 176 | W | B | 0.0000 | |
| 177 | G | B | 0.0000 | |
| 178 | I | B | 0.0000 | |
| 179 | H | B | 0.0000 | |
| 180 | H | B | 0.0000 | |
| 181 | S | B | 0.0000 | |
| 182 | N | B | -1.0929 | |
| 183 | N | B | -1.3706 | |
| 184 | A | B | -1.4425 | |
| 185 | E | B | -2.7246 | |
| 186 | E | B | -2.0849 | |
| 187 | Q | B | 0.0000 | |
| 188 | T | B | -2.3438 | |
| 189 | N | B | -2.5578 | |
| 190 | L | B | -1.5876 | |
| 191 | Y | B | 0.0000 | |
| 192 | K | B | -2.6154 | |
| 193 | N | B | -1.1305 | |
| 194 | P | B | -1.0808 | |
| 195 | T | B | -0.1139 | |
| 196 | T | B | 0.0000 | |
| 197 | Y | B | 0.6782 | |
| 198 | I | B | 0.0000 | |
| 199 | S | B | 0.0000 | |
| 200 | V | B | 0.0000 | |
| 201 | G | B | 0.0000 | |
| 202 | T | B | 0.0000 | |
| 203 | S | B | -0.6921 | |
| 204 | T | B | 0.0653 | |
| 205 | L | B | 0.0930 | |
| 206 | N | B | -0.4068 | |
| 207 | Q | B | -0.5022 | |
| 208 | R | B | -0.3179 | |
| 209 | L | B | 0.5908 | |
| 210 | V | B | 1.6764 | |
| 211 | P | B | 0.6352 | |
| 212 | K | B | -0.2391 | |
| 213 | I | B | -0.1119 | |
| 214 | A | B | 0.0000 | |
| 215 | T | B | -0.8523 | |
| 216 | R | B | 0.0000 | |
| 217 | S | B | -1.1872 | |
| 218 | Q | B | -1.8794 | |
| 219 | V | B | -1.2660 | |
| 220 | N | B | -1.7357 | |
| 221 | G | B | -1.5771 | |
| 222 | Q | B | -1.5442 | |
| 223 | R | B | -1.7873 | |
| 224 | G | B | 0.0000 | |
| 225 | R | B | 0.0000 | |
| 226 | M | B | 0.0000 | |
| 227 | D | B | -0.4295 | |
| 228 | F | B | 0.0000 | |
| 229 | F | B | -0.0792 | |
| 230 | W | B | 0.1709 | |
| 231 | T | B | 0.1782 | |
| 232 | I | B | 0.1618 | |
| 233 | L | B | 0.0000 | |
| 234 | K | B | -2.3883 | |
| 235 | P | B | -2.5949 | |
| 236 | D | B | -2.8960 | |
| 237 | D | B | 0.0000 | |
| 238 | A | B | 0.0000 | |
| 239 | I | B | 0.0000 | |
| 240 | H | B | -0.5619 | |
| 241 | F | B | 0.0000 | |
| 242 | E | B | -0.9225 | |
| 243 | S | B | 0.0000 | |
| 244 | N | B | -0.6866 | |
| 245 | G | B | 0.0000 | |
| 246 | N | B | 0.0000 | |
| 247 | F | B | 0.0000 | |
| 248 | I | B | 0.0000 | |
| 249 | A | B | 0.0000 | |
| 250 | P | B | 0.0000 | |
| 251 | E | B | 0.0000 | |
| 252 | Y | B | 0.6892 | |
| 253 | A | B | 0.0000 | |
| 254 | Y | B | 0.0000 | |
| 255 | K | B | -1.4837 | |
| 256 | I | B | 0.0000 | |
| 257 | V | B | -1.3927 | |
| 258 | K | B | -1.8355 | |
| 259 | K | B | -2.3904 | |
| 260 | G | B | -1.6273 | |
| 261 | D | B | -1.2546 | |
| 262 | S | B | 0.0000 | |
| 263 | T | B | 0.0000 | |
| 264 | I | B | 0.0000 | |
| 265 | M | B | 0.0000 | |
| 266 | K | B | -2.2337 | |
| 267 | S | B | -1.5341 | |
| 268 | G | B | -1.5330 | |
| 269 | V | B | -1.1322 | |
| 270 | E | B | -2.1389 | |
| 271 | Y | B | -1.3298 | |
| 272 | G | B | -1.5026 | |
| 273 | H | B | -1.7703 | |
| 274 | C | B | -1.4908 | |
| 275 | N | B | -2.6724 | |
| 276 | T | B | 0.0000 | |
| 277 | K | B | -2.7107 | |
| 278 | C | B | 0.0000 | |
| 279 | Q | B | 0.0000 | |
| 280 | T | B | 0.0000 | |
| 281 | P | B | -0.2868 | |
| 282 | V | B | -0.1801 | |
| 283 | G | B | 0.0000 | |
| 284 | A | B | 0.0000 | |
| 285 | I | B | 0.0000 | |
| 286 | N | B | -2.0478 | |
| 287 | S | B | -1.1347 | |
| 288 | S | B | -0.5799 | |
| 289 | M | B | -0.3710 | |
| 290 | P | B | 0.0000 | |
| 291 | F | B | 0.0000 | |
| 292 | H | B | 0.0000 | |
| 293 | N | B | -1.2813 | |
| 294 | I | B | -0.4235 | |
| 295 | H | B | -0.2449 | |
| 296 | P | B | -0.2744 | |
| 297 | L | B | -0.1593 | |
| 298 | T | B | 0.0000 | |
| 299 | I | B | 0.0000 | |
| 300 | G | B | 0.0000 | |
| 301 | E | B | -1.8308 | |
| 302 | C | B | 0.0000 | |
| 303 | P | B | 0.0000 | |
| 304 | K | B | 0.0000 | |
| 305 | Y | B | -0.0979 | |
| 306 | V | B | 0.0000 | |
| 307 | K | B | -1.8554 | |
| 308 | S | B | 0.0000 | |
| 309 | N | B | -2.2770 | |
| 310 | K | B | -2.0485 | |
| 311 | L | B | 0.0000 | |
| 312 | V | B | 0.0000 | |
| 313 | L | B | 0.0000 | |
| 314 | A | B | 0.0000 | |
| 315 | T | B | -0.2050 | |
| 316 | G | B | 0.0000 | |
| 317 | L | B | 0.0000 | |
| 318 | R | B | -0.8163 | |
| 319 | N | B | -0.9842 | |
| 320 | S | B | -0.4088 | |
| 321 | P | B | -0.9033 | |
| 322 | L | B | -0.5646 | |
| 323 | R | B | -2.5296 | |
| 324 | E | B | -2.8616 | |
| 325 | T | B | -2.1131 | |
| 326 | R | B | -2.1496 | |
| 327 | G | B | -0.4351 | |
| 328 | L | B | 1.4595 | |
| 329 | F | B | 1.7811 | |
| 330 | G | B | 0.6581 | |
| 331 | A | B | 0.3144 | |
| 332 | I | B | 0.0000 | |
| 333 | A | B | 0.0000 | |
| 334 | G | B | -0.5195 | |
| 335 | F | B | -0.5025 | |
| 336 | I | B | 0.0000 | |
| 337 | E | B | -0.5946 | |
| 338 | G | B | 0.0000 | |
| 339 | G | B | 0.0000 | |
| 340 | W | B | 0.0000 | |
| 341 | Q | B | -1.0030 | |
| 342 | G | B | -0.6772 | |
| 343 | M | B | 0.0000 | |
| 344 | V | B | 0.5769 | |
| 345 | D | B | -1.1618 | |
| 346 | G | B | -1.0259 | |
| 347 | W | B | -0.2559 | |
| 348 | Y | B | 0.0000 | |
| 349 | G | B | 0.0000 | |
| 350 | Y | B | 0.0000 | |
| 351 | H | B | -0.1307 | |
| 352 | H | B | -0.8307 | |
| 353 | S | B | -1.5703 | |
| 354 | N | B | -2.7053 | |
| 355 | E | B | -3.2710 | |
| 356 | Q | B | -2.7313 | |
| 357 | G | B | -1.8826 | |
| 358 | S | B | -1.1060 | |
| 359 | G | B | -0.0806 | |
| 360 | Y | B | 0.3219 | |
| 361 | A | B | -0.3074 | |
| 362 | A | B | -0.9049 | |
| 363 | D | B | -2.0547 | |
| 364 | K | B | -3.5440 | |
| 365 | E | B | -3.5475 | |
| 366 | S | B | -2.4684 | |
| 367 | T | B | 0.0000 | |
| 368 | Q | B | -3.1816 | |
| 369 | K | B | -3.3909 | |
| 370 | A | B | 0.0000 | |
| 371 | I | B | -1.1854 | |
| 372 | D | B | -2.4383 | |
| 373 | G | B | 0.0000 | |
| 374 | V | B | 0.0000 | |
| 375 | T | B | -1.0002 | |
| 376 | N | B | -1.2899 | |
| 377 | K | B | 0.0000 | |
| 378 | V | B | 0.0000 | |
| 379 | N | B | -1.3711 | |
| 380 | S | B | 0.0000 | |
| 381 | I | B | 0.0000 | |
| 382 | I | B | -1.0999 | |
| 383 | D | B | -2.3025 | |
| 384 | K | B | -1.6706 | |
| 385 | M | B | -1.3150 | |
| 386 | N | B | -2.1369 | |
| 387 | T | B | -1.5250 | |
| 388 | Q | B | -1.1967 | |
| 389 | F | B | -0.4476 | |
| 390 | E | B | -0.8956 | |
| 391 | A | B | -0.5145 | |
| 392 | V | B | 0.0000 | |
| 393 | G | B | -0.8300 | |
| 394 | R | B | -1.4328 | |
| 395 | E | B | 0.0000 | |
| 396 | F | B | -0.7291 | |
| 397 | N | B | -1.0508 | |
| 398 | N | B | -1.2923 | |
| 399 | L | B | -0.3620 | |
| 400 | E | B | -0.7131 | |
| 401 | R | B | -0.8426 | |
| 402 | R | B | -0.7262 | |
| 403 | I | B | -0.4077 | |
| 404 | E | B | -1.1490 | |
| 405 | N | B | -0.9685 | |
| 406 | L | B | 0.0000 | |
| 407 | N | B | 0.0000 | |
| 408 | K | B | -1.4644 | |
| 409 | K | B | -1.1617 | |
| 410 | M | B | 0.0000 | |
| 411 | E | B | -0.9564 | |
| 412 | D | B | -1.4514 | |
| 413 | G | B | -0.8533 | |
| 414 | F | B | -0.2351 | |
| 415 | L | B | -0.5465 | |
| 416 | D | B | -1.0284 | |
| 417 | V | B | 0.0000 | |
| 418 | W | B | 0.0000 | |
| 419 | T | B | 0.0000 | |
| 420 | Y | B | 0.0000 | |
| 421 | N | B | -0.3939 | |
| 422 | A | B | 0.0000 | |
| 423 | E | B | -0.7981 | |
| 424 | L | B | 0.0000 | |
| 425 | L | B | 0.0000 | |
| 426 | V | B | 0.0000 | |
| 427 | L | B | 0.0000 | |
| 428 | M | B | -0.1689 | |
| 429 | E | B | 0.0000 | |
| 430 | N | B | 0.0000 | |
| 431 | E | B | -0.9670 | |
| 432 | R | B | -1.0063 | |
| 433 | T | B | 0.0000 | |
| 434 | L | B | -1.0415 | |
| 435 | D | B | -1.9319 | |
| 436 | F | B | -0.8787 | |
| 437 | H | B | 0.0000 | |
| 438 | D | B | -1.2939 | |
| 439 | S | B | -0.9687 | |
| 440 | N | B | -1.0189 | |
| 441 | V | B | 0.0000 | |
| 442 | K | B | -1.1117 | |
| 443 | N | B | -1.2056 | |
| 444 | L | B | 0.0000 | |
| 445 | Y | B | 0.0000 | |
| 446 | N | B | -1.4762 | |
| 447 | K | B | -1.6063 | |
| 448 | V | B | 0.0000 | |
| 449 | R | B | -1.3539 | |
| 450 | L | B | 0.0000 | |
| 451 | Q | B | -1.3619 | |
| 452 | L | B | 0.0000 | |
| 453 | R | B | -1.3798 | |
| 454 | D | B | -1.3340 | |
| 455 | N | B | 0.0000 | |
| 456 | A | B | 0.0000 | |
| 457 | K | B | -1.1116 | |
| 458 | E | B | -0.8686 | |
| 459 | L | B | -0.3551 | |
| 460 | G | B | -0.6791 | |
| 461 | N | B | -0.8952 | |
| 462 | G | B | 0.0000 | |
| 463 | C | B | -0.4649 | |
| 464 | F | B | 0.0000 | |
| 465 | E | B | -1.2061 | |
| 466 | F | B | 0.0000 | |
| 467 | Y | B | -1.1847 | |
| 468 | H | B | 0.0000 | |
| 469 | K | B | -2.7672 | |
| 470 | C | B | 0.0000 | |
| 471 | D | B | -3.3658 | |
| 472 | N | B | -3.0966 | |
| 473 | E | B | -2.9227 | |
| 474 | C | B | 0.0000 | |
| 475 | M | B | 0.0000 | |
| 476 | E | B | -2.7199 | |
| 477 | S | B | -2.3105 | |
| 478 | V | B | 0.0000 | |
| 479 | R | B | -1.9667 | |
| 480 | N | B | -2.3811 | |
| 481 | G | B | -1.7898 | |
| 482 | T | B | -1.3932 | |
| 483 | Y | B | 0.0000 | |
| 484 | D | B | -2.1978 | |
| 485 | Y | B | -1.5365 | |
| 486 | P | B | -1.6732 | |
| 487 | Q | B | -2.2412 | |
| 488 | Y | B | -1.9624 | |
| 489 | S | B | -2.0401 | |
| 490 | E | B | -2.7318 | |
| 491 | E | B | -2.6982 | |
| 492 | A | B | 0.0000 | |
| 493 | R | B | -1.5376 | |
| 494 | L | B | -1.1315 | |
| 495 | K | B | -1.6169 | |
| 496 | R | B | -1.2088 | |
| 497 | E | B | -1.2943 | |
| 498 | E | B | -1.6802 | |
| 499 | I | B | 0.6422 | |
| 500 | S | B | -0.5407 | |
| 501 | G | B | -1.0213 | |
| 502 | V | B | -1.4902 | |
| 503 | K | B | -2.3639 | |
| 504 | L | B | -1.6224 | |
| 505 | E | B | -1.9293 | |
| 506 | S | B | -0.6488 | |
| 507 | I | B | 1.1488 | |
| 508 | G | B | 0.3901 | |
| 509 | T | B | 0.5182 | |
| 510 | Y | B | 0.8419 | |
| 511 | Q | B | -0.6225 | |
| 1 | D | C | -2.3453 | |
| 2 | Q | C | -1.2742 | |
| 3 | I | C | 0.0000 | |
| 4 | C | C | -0.2177 | |
| 5 | I | C | 0.0000 | |
| 6 | G | C | 0.0000 | |
| 7 | Y | C | 0.0000 | |
| 8 | H | C | 0.0000 | |
| 9 | A | C | 0.0000 | |
| 10 | N | C | -1.1967 | |
| 11 | N | C | -1.7867 | |
| 12 | S | C | -1.3462 | |
| 13 | T | C | -1.2431 | |
| 14 | E | C | -2.0217 | |
| 15 | Q | C | -1.9783 | |
| 16 | V | C | 0.0000 | |
| 17 | D | C | -1.6357 | |
| 18 | T | C | 0.0000 | |
| 19 | I | C | 0.0000 | |
| 20 | M | C | -1.0620 | |
| 21 | E | C | -2.0975 | |
| 22 | K | C | -2.3632 | |
| 23 | N | C | -2.4632 | |
| 24 | V | C | 0.0000 | |
| 25 | T | C | -1.4233 | |
| 26 | V | C | 0.0000 | |
| 27 | T | C | 0.0000 | |
| 28 | H | C | -1.0491 | |
| 29 | A | C | -0.9557 | |
| 30 | Q | C | -1.0420 | |
| 31 | D | C | -0.9597 | |
| 32 | I | C | 0.0000 | |
| 33 | L | C | 0.0000 | |
| 34 | E | C | -1.2023 | |
| 35 | K | C | -1.5826 | |
| 36 | T | C | -1.1663 | |
| 37 | H | C | -1.3460 | |
| 38 | N | C | -1.2545 | |
| 39 | G | C | -0.9969 | |
| 40 | K | C | -1.7159 | |
| 41 | L | C | 0.0000 | |
| 42 | C | C | 0.0000 | |
| 43 | D | C | -2.1092 | |
| 44 | L | C | 0.0000 | |
| 45 | N | C | -2.2576 | |
| 46 | G | C | -1.8147 | |
| 47 | V | C | -1.6429 | |
| 48 | K | C | -2.3242 | |
| 49 | P | C | -0.9606 | |
| 50 | L | C | 0.0000 | |
| 51 | I | C | -0.9744 | |
| 52 | L | C | 0.0000 | |
| 53 | K | C | -2.6101 | |
| 54 | D | C | -2.2228 | |
| 55 | C | C | 0.0000 | |
| 56 | S | C | 0.0000 | |
| 57 | V | C | 0.0000 | |
| 58 | A | C | 0.0000 | |
| 59 | G | C | 0.0000 | |
| 60 | W | C | 0.0000 | |
| 61 | L | C | 0.0000 | |
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| 63 | G | C | 0.0000 | |
| 64 | N | C | 0.0000 | |
| 65 | P | C | 0.0000 | |
| 66 | M | C | -0.2965 | |
| 67 | C | C | 0.0000 | |
| 68 | D | C | -1.6531 | |
| 69 | E | C | -2.4130 | |
| 70 | F | C | 0.0000 | |
| 71 | I | C | -1.5321 | |
| 72 | R | C | -2.5399 | |
| 73 | V | C | -1.8820 | |
| 74 | P | C | -1.9542 | |
| 75 | E | C | -2.3414 | |
| 76 | W | C | 0.0000 | |
| 77 | S | C | 0.0000 | |
| 78 | Y | C | 0.0000 | |
| 79 | I | C | 0.0000 | |
| 80 | V | C | 0.0000 | |
| 81 | E | C | 0.0000 | |
| 82 | R | C | -2.4443 | |
| 83 | A | C | -1.5487 | |
| 84 | N | C | -2.0152 | |
| 85 | P | C | -1.9141 | |
| 86 | A | C | -1.1877 | |
| 87 | N | C | -1.0572 | |
| 88 | D | C | -1.1314 | |
| 89 | L | C | -0.5152 | |
| 90 | C | C | 0.0000 | |
| 91 | Y | C | 0.0000 | |
| 92 | P | C | 0.0000 | |
| 93 | G | C | -0.3761 | |
| 94 | S | C | -0.4825 | |
| 95 | L | C | 0.0000 | |
| 96 | N | C | -0.9211 | |
| 97 | D | C | -0.8597 | |
| 98 | Y | C | -0.5040 | |
| 99 | E | C | -0.6964 | |
| 100 | E | C | 0.0000 | |
| 101 | L | C | 0.0000 | |
| 102 | K | C | -0.3063 | |
| 103 | H | C | 0.0000 | |
| 104 | L | C | -0.3110 | |
| 105 | L | C | 0.0000 | |
| 106 | S | C | 0.0000 | |
| 107 | R | C | -1.2438 | |
| 108 | I | C | 0.0000 | |
| 109 | N | C | -1.6985 | |
| 110 | H | C | -2.1760 | |
| 111 | F | C | 0.0000 | |
| 112 | E | C | -2.5827 | |
| 113 | K | C | -0.9868 | |
| 114 | I | C | 0.2925 | |
| 115 | L | C | 1.1790 | |
| 116 | I | C | 0.0000 | |
| 117 | I | C | 0.0000 | |
| 118 | P | C | -0.4209 | |
| 119 | K | C | -1.3044 | |
| 120 | S | C | -1.0299 | |
| 121 | S | C | -0.7695 | |
| 122 | W | C | 0.0000 | |
| 123 | P | C | -1.3089 | |
| 124 | N | C | -1.9695 | |
| 125 | H | C | 0.0000 | |
| 126 | E | C | -1.0690 | |
| 127 | T | C | -0.4598 | |
| 128 | S | C | 0.3415 | |
| 129 | L | C | 1.3692 | |
| 130 | G | C | 0.0000 | |
| 131 | V | C | 1.0030 | |
| 132 | S | C | 0.0000 | |
| 133 | A | C | -0.2506 | |
| 134 | A | C | -0.3964 | |
| 135 | C | C | 0.0000 | |
| 136 | P | C | -0.2130 | |
| 137 | Y | C | -0.2373 | |
| 138 | Q | C | -1.1794 | |
| 139 | G | C | -0.9507 | |
| 140 | A | C | -0.4665 | |
| 141 | P | C | -0.0524 | |
| 142 | S | C | 0.1056 | |
| 143 | F | C | 0.0000 | |
| 144 | F | C | 0.0000 | |
| 145 | R | C | -0.6386 | |
| 146 | N | C | 0.0000 | |
| 147 | V | C | 0.0000 | |
| 148 | V | C | 0.0000 | |
| 149 | W | C | 0.0000 | |
| 150 | L | C | 0.0000 | |
| 151 | I | C | 0.0000 | |
| 152 | K | C | -2.0628 | |
| 153 | K | C | -2.4482 | |
| 154 | N | C | -2.7551 | |
| 155 | D | C | -3.1326 | |
| 156 | T | C | -2.1297 | |
| 157 | Y | C | 0.0000 | |
| 158 | P | C | -1.0709 | |
| 159 | T | C | -0.7163 | |
| 160 | I | C | 0.0000 | |
| 161 | K | C | -1.7096 | |
| 162 | I | C | -0.5992 | |
| 163 | S | C | -0.6303 | |
| 164 | Y | C | -0.4736 | |
| 165 | N | C | -1.8795 | |
| 166 | N | C | 0.0000 | |
| 167 | T | C | -1.7695 | |
| 168 | N | C | -2.1177 | |
| 169 | R | C | -2.7202 | |
| 170 | E | C | -2.3376 | |
| 171 | D | C | -1.9858 | |
| 172 | L | C | 0.0000 | |
| 173 | L | C | 0.0000 | |
| 174 | I | C | 0.0000 | |
| 175 | L | C | 0.0000 | |
| 176 | W | C | 0.0000 | |
| 177 | G | C | 0.0000 | |
| 178 | I | C | 0.0000 | |
| 179 | H | C | 0.0000 | |
| 180 | H | C | 0.0000 | |
| 181 | S | C | 0.0000 | |
| 182 | N | C | -1.1965 | |
| 183 | N | C | -1.3028 | |
| 184 | A | C | -1.3942 | |
| 185 | E | C | -2.6486 | |
| 186 | E | C | -1.9562 | |
| 187 | Q | C | 0.0000 | |
| 188 | T | C | -2.2236 | |
| 189 | N | C | -2.4810 | |
| 190 | L | C | -1.5393 | |
| 191 | Y | C | 0.0000 | |
| 192 | K | C | -2.4466 | |
| 193 | N | C | -1.0442 | |
| 194 | P | C | -1.0247 | |
| 195 | T | C | -0.0874 | |
| 196 | T | C | 0.0000 | |
| 197 | Y | C | 0.6256 | |
| 198 | I | C | 0.0000 | |
| 199 | S | C | 0.0000 | |
| 200 | V | C | 0.0000 | |
| 201 | G | C | 0.0000 | |
| 202 | T | C | 0.0000 | |
| 203 | S | C | -0.7383 | |
| 204 | T | C | 0.0155 | |
| 205 | L | C | 0.0387 | |
| 206 | N | C | -0.4352 | |
| 207 | Q | C | -0.5697 | |
| 208 | R | C | -0.4795 | |
| 209 | L | C | 0.5213 | |
| 210 | V | C | 1.6645 | |
| 211 | P | C | 0.0000 | |
| 212 | K | C | -0.1348 | |
| 213 | I | C | -0.0183 | |
| 214 | A | C | 0.0000 | |
| 215 | T | C | -0.8348 | |
| 216 | R | C | 0.0000 | |
| 217 | S | C | -1.2112 | |
| 218 | Q | C | -1.9452 | |
| 219 | V | C | -1.3159 | |
| 220 | N | C | -1.7768 | |
| 221 | G | C | -1.6344 | |
| 222 | Q | C | -1.6651 | |
| 223 | R | C | -1.8593 | |
| 224 | G | C | 0.0000 | |
| 225 | R | C | 0.0000 | |
| 226 | M | C | 0.0000 | |
| 227 | D | C | -0.4293 | |
| 228 | F | C | 0.0000 | |
| 229 | F | C | -0.0730 | |
| 230 | W | C | 0.0994 | |
| 231 | T | C | -0.0025 | |
| 232 | I | C | -0.2127 | |
| 233 | L | C | 0.0000 | |
| 234 | K | C | -2.5733 | |
| 235 | P | C | -2.6886 | |
| 236 | D | C | -2.9338 | |
| 237 | D | C | 0.0000 | |
| 238 | A | C | 0.0000 | |
| 239 | I | C | 0.0000 | |
| 240 | H | C | -0.5713 | |
| 241 | F | C | 0.0000 | |
| 242 | E | C | -0.9591 | |
| 243 | S | C | 0.0000 | |
| 244 | N | C | -0.6730 | |
| 245 | G | C | 0.0000 | |
| 246 | N | C | 0.0000 | |
| 247 | F | C | 0.0000 | |
| 248 | I | C | 0.0000 | |
| 249 | A | C | 0.0000 | |
| 250 | P | C | 0.0000 | |
| 251 | E | C | 0.0000 | |
| 252 | Y | C | 0.6666 | |
| 253 | A | C | 0.0000 | |
| 254 | Y | C | 0.0000 | |
| 255 | K | C | -1.4847 | |
| 256 | I | C | 0.0000 | |
| 257 | V | C | -1.3158 | |
| 258 | K | C | -1.7870 | |
| 259 | K | C | -2.3666 | |
| 260 | G | C | -1.6171 | |
| 261 | D | C | -1.2174 | |
| 262 | S | C | 0.0000 | |
| 263 | T | C | 0.0000 | |
| 264 | I | C | 0.0000 | |
| 265 | M | C | 0.0000 | |
| 266 | K | C | -1.5648 | |
| 267 | S | C | -1.1896 | |
| 268 | G | C | -1.3804 | |
| 269 | V | C | -1.0468 | |
| 270 | E | C | -2.0906 | |
| 271 | Y | C | -1.3044 | |
| 272 | G | C | -1.4168 | |
| 273 | H | C | -1.7476 | |
| 274 | C | C | -1.4652 | |
| 275 | N | C | -2.5093 | |
| 276 | T | C | 0.0000 | |
| 277 | K | C | -1.7373 | |
| 278 | C | C | 0.0000 | |
| 279 | Q | C | 0.0000 | |
| 280 | T | C | 0.0000 | |
| 281 | P | C | -0.0847 | |
| 282 | V | C | -0.0677 | |
| 283 | G | C | 0.0000 | |
| 284 | A | C | 0.0000 | |
| 285 | I | C | 0.0000 | |
| 286 | N | C | -1.8419 | |
| 287 | S | C | -0.9782 | |
| 288 | S | C | -0.5799 | |
| 289 | M | C | -0.3982 | |
| 290 | P | C | 0.0000 | |
| 291 | F | C | 0.0000 | |
| 292 | H | C | 0.0000 | |
| 293 | N | C | -1.4143 | |
| 294 | I | C | -0.4940 | |
| 295 | H | C | -0.3158 | |
| 296 | P | C | -0.3107 | |
| 297 | L | C | -0.1359 | |
| 298 | T | C | 0.0000 | |
| 299 | I | C | 0.0000 | |
| 300 | G | C | 0.0000 | |
| 301 | E | C | -1.0292 | |
| 302 | C | C | 0.0000 | |
| 303 | P | C | 0.0000 | |
| 304 | K | C | 0.0000 | |
| 305 | Y | C | -0.2642 | |
| 306 | V | C | 0.0000 | |
| 307 | K | C | -2.3252 | |
| 308 | S | C | 0.0000 | |
| 309 | N | C | -2.2376 | |
| 310 | K | C | -1.7577 | |
| 311 | L | C | 0.0000 | |
| 312 | V | C | -0.8569 | |
| 313 | L | C | 0.0000 | |
| 314 | A | C | 0.0000 | |
| 315 | T | C | -0.2085 | |
| 316 | G | C | 0.0000 | |
| 317 | L | C | 0.0000 | |
| 318 | R | C | -0.8043 | |
| 319 | N | C | -0.9585 | |
| 320 | S | C | -0.3228 | |
| 321 | P | C | -0.7978 | |
| 322 | L | C | -0.4898 | |
| 323 | R | C | -2.4758 | |
| 324 | E | C | -2.8340 | |
| 325 | T | C | -2.0694 | |
| 326 | R | C | -2.0412 | |
| 327 | G | C | -0.2290 | |
| 328 | L | C | 1.5787 | |
| 329 | F | C | 2.2122 | |
| 330 | G | C | 0.7567 | |
| 331 | A | C | 0.3695 | |
| 332 | I | C | 0.0000 | |
| 333 | A | C | 0.0000 | |
| 334 | G | C | -0.5047 | |
| 335 | F | C | -0.4888 | |
| 336 | I | C | 0.0000 | |
| 337 | E | C | -0.4460 | |
| 338 | G | C | 0.0000 | |
| 339 | G | C | 0.0000 | |
| 340 | W | C | 0.0000 | |
| 341 | Q | C | -0.9774 | |
| 342 | G | C | -0.6672 | |
| 343 | M | C | 0.0000 | |
| 344 | V | C | 0.5772 | |
| 345 | D | C | -1.1799 | |
| 346 | G | C | -1.0646 | |
| 347 | W | C | -0.2624 | |
| 348 | Y | C | 0.0000 | |
| 349 | G | C | 0.0000 | |
| 350 | Y | C | 0.0000 | |
| 351 | H | C | -0.0944 | |
| 352 | H | C | -0.7767 | |
| 353 | S | C | -1.5279 | |
| 354 | N | C | -2.6628 | |
| 355 | E | C | -3.2449 | |
| 356 | Q | C | -2.7004 | |
| 357 | G | C | -1.8668 | |
| 358 | S | C | -1.1026 | |
| 359 | G | C | -0.0796 | |
| 360 | Y | C | 0.3298 | |
| 361 | A | C | -0.3177 | |
| 362 | A | C | -0.9353 | |
| 363 | D | C | -2.1049 | |
| 364 | K | C | -3.6792 | |
| 365 | E | C | -3.2369 | |
| 366 | S | C | -2.4836 | |
| 367 | T | C | 0.0000 | |
| 368 | Q | C | -3.2636 | |
| 369 | K | C | -3.2242 | |
| 370 | A | C | 0.0000 | |
| 371 | I | C | -1.2029 | |
| 372 | D | C | -2.4824 | |
| 373 | G | C | 0.0000 | |
| 374 | V | C | 0.0000 | |
| 375 | T | C | -1.0298 | |
| 376 | N | C | -1.5067 | |
| 377 | K | C | 0.0000 | |
| 378 | V | C | 0.0000 | |
| 379 | N | C | -1.4734 | |
| 380 | S | C | -1.4354 | |
| 381 | I | C | 0.0000 | |
| 382 | I | C | -1.2065 | |
| 383 | D | C | -2.4694 | |
| 384 | K | C | -1.8523 | |
| 385 | M | C | 0.0000 | |
| 386 | N | C | -2.2604 | |
| 387 | T | C | -1.4923 | |
| 388 | Q | C | -1.2070 | |
| 389 | F | C | -0.2709 | |
| 390 | E | C | -0.7976 | |
| 391 | A | C | -0.4872 | |
| 392 | V | C | 0.0000 | |
| 393 | G | C | -0.9042 | |
| 394 | R | C | -1.8594 | |
| 395 | E | C | 0.0000 | |
| 396 | F | C | -1.0203 | |
| 397 | N | C | -1.2462 | |
| 398 | N | C | -1.3269 | |
| 399 | L | C | -0.5403 | |
| 400 | E | C | -0.9838 | |
| 401 | R | C | -1.2771 | |
| 402 | R | C | -0.9924 | |
| 403 | I | C | -0.7866 | |
| 404 | E | C | -1.8336 | |
| 405 | N | C | -1.2889 | |
| 406 | L | C | 0.0000 | |
| 407 | N | C | 0.0000 | |
| 408 | K | C | -1.7459 | |
| 409 | K | C | -1.1905 | |
| 410 | M | C | 0.0000 | |
| 411 | E | C | -0.8402 | |
| 412 | D | C | -1.0617 | |
| 413 | G | C | -0.6541 | |
| 414 | F | C | -0.1330 | |
| 415 | L | C | -0.5021 | |
| 416 | D | C | -0.9197 | |
| 417 | V | C | 0.0000 | |
| 418 | W | C | 0.0000 | |
| 419 | T | C | 0.0000 | |
| 420 | Y | C | 0.0000 | |
| 421 | N | C | -0.3950 | |
| 422 | A | C | 0.0000 | |
| 423 | E | C | -0.7914 | |
| 424 | L | C | 0.0000 | |
| 425 | L | C | 0.0000 | |
| 426 | V | C | 0.0000 | |
| 427 | L | C | 0.0000 | |
| 428 | M | C | 0.0000 | |
| 429 | E | C | 0.0000 | |
| 430 | N | C | 0.0000 | |
| 431 | E | C | -0.9574 | |
| 432 | R | C | -1.0209 | |
| 433 | T | C | 0.0000 | |
| 434 | L | C | 0.0000 | |
| 435 | D | C | -1.9393 | |
| 436 | F | C | -0.8202 | |
| 437 | H | C | 0.0000 | |
| 438 | D | C | -1.2492 | |
| 439 | S | C | -0.8884 | |
| 440 | N | C | 0.0000 | |
| 441 | V | C | 0.0000 | |
| 442 | K | C | -0.9726 | |
| 443 | N | C | -1.1689 | |
| 444 | L | C | 0.0000 | |
| 445 | Y | C | 0.0000 | |
| 446 | N | C | -1.3144 | |
| 447 | K | C | -1.3324 | |
| 448 | V | C | 0.0000 | |
| 449 | R | C | -1.1653 | |
| 450 | L | C | 0.0000 | |
| 451 | Q | C | -1.1268 | |
| 452 | L | C | 0.0000 | |
| 453 | R | C | -1.0446 | |
| 454 | D | C | -1.1192 | |
| 455 | N | C | 0.0000 | |
| 456 | A | C | 0.0000 | |
| 457 | K | C | -1.0326 | |
| 458 | E | C | -0.9044 | |
| 459 | L | C | -0.4196 | |
| 460 | G | C | -0.7737 | |
| 461 | N | C | -1.0938 | |
| 462 | G | C | 0.0000 | |
| 463 | C | C | -0.5107 | |
| 464 | F | C | 0.0000 | |
| 465 | E | C | -1.1947 | |
| 466 | F | C | 0.0000 | |
| 467 | Y | C | -1.1768 | |
| 468 | H | C | 0.0000 | |
| 469 | K | C | -2.7319 | |
| 470 | C | C | 0.0000 | |
| 471 | D | C | -3.1981 | |
| 472 | N | C | -3.0279 | |
| 473 | E | C | -2.8698 | |
| 474 | C | C | 0.0000 | |
| 475 | M | C | 0.0000 | |
| 476 | E | C | -2.6710 | |
| 477 | S | C | -2.2646 | |
| 478 | V | C | 0.0000 | |
| 479 | R | C | -1.8815 | |
| 480 | N | C | -2.3484 | |
| 481 | G | C | -1.6425 | |
| 482 | T | C | -1.3523 | |
| 483 | Y | C | 0.0000 | |
| 484 | D | C | -2.1708 | |
| 485 | Y | C | -1.4425 | |
| 486 | P | C | -1.6652 | |
| 487 | Q | C | -2.2409 | |
| 488 | Y | C | -1.9861 | |
| 489 | S | C | -2.0231 | |
| 490 | E | C | -2.7480 | |
| 491 | E | C | -2.7917 | |
| 492 | A | C | 0.0000 | |
| 493 | R | C | -1.5996 | |
| 494 | L | C | -1.1843 | |
| 495 | K | C | -1.6124 | |
| 496 | R | C | -1.1881 | |
| 497 | E | C | -1.2711 | |
| 498 | E | C | -1.6541 | |
| 499 | I | C | 0.6566 | |
| 500 | S | C | -0.5427 | |
| 501 | G | C | -1.1863 | |
| 502 | V | C | -1.4993 | |
| 503 | K | C | -2.3716 | |
| 504 | L | C | -1.6233 | |
| 505 | E | C | -1.9409 | |
| 506 | S | C | -0.6590 | |
| 507 | I | C | 1.1732 | |
| 508 | G | C | 0.3905 | |
| 509 | T | C | 0.5285 | |
| 510 | Y | C | 0.8431 | |
| 511 | Q | C | -0.6234 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.6172 | 4.5681 | View | CSV | PDB |
| 4.5 | -0.6747 | 4.5536 | View | CSV | PDB |
| 5.0 | -0.7434 | 4.5356 | View | CSV | PDB |
| 5.5 | -0.8102 | 4.5171 | View | CSV | PDB |
| 6.0 | -0.8614 | 4.5009 | View | CSV | PDB |
| 6.5 | -0.887 | 4.4897 | View | CSV | PDB |
| 7.0 | -0.8875 | 4.4841 | View | CSV | PDB |
| 7.5 | -0.872 | 4.4819 | View | CSV | PDB |
| 8.0 | -0.8483 | 4.4811 | View | CSV | PDB |
| 8.5 | -0.8184 | 4.4809 | View | CSV | PDB |
| 9.0 | -0.7819 | 4.4808 | 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