| Chain sequence(s) | MAKREDSPGPEVQPMDKQFLVCSICLDRYRCPKVLPCLHTFCERCLQNYIPPQSLTLSCPVCRQTSILPEQGVSALQNNFFISSLMEAMQQAPDGAHDPEDPHPLSAVAGRPLSCPNHEGKTMEFYCEACETAMCGECRAGEHREHGTVLLRDVVEQHKAALQRQLEAVRGRLPQLSAAIALVGGISQQLQERKAEALAQISAAFEDLEQALQQRKQALVSDLESICGAKQKVLQTQLDTLRQGQEHIGSSCSFAEQALRLGSAPEVLLVRKHMRERLAALAAQAFPERPHENAQLELVLEVDGLRRSVLNLGALLTTSAAAHETVATGEGLRQALVGQPASLTVTTKDKDGRLVRTGSAELCAEITGPDGMRLAVPVVDHKNGTYELVYTARTEGDLLLSVLLYGQPVRGSPFRVRALRPGDLPPSPDDVKRRVKSPGGPGSHVRQKAVRRPSSMYSTGGKRKDNPIVDELVFRVGSRGREKGEFTNLHPLSAASSGRIVVADSNNQCIQVFSNEGQFKFRFGVRGRSPGQLQRPTGVAVDTNGDIIVADYDNRWVSIFSPEGKFKTKIGAGRLMGPKGVAVDRNGHIIVVDNKSCCVFTFQPNGKLVGRFGGRGATDRHFAGPHFVAVNNKNEIVVTDFHNHSVKVYSADGEFLFKFGSHGEGNGQFNAPTGVAVDSNGNIIVADWGNSRIQVFDSSGSFLSYINTSAEPLYGPQGLALTSDGHVVVADAGNHCFKAYRYLQ 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. (00:00:11)
[INFO] FoldX: Starting FoldX energy minimization (00:00:11)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:31:38)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d131ee79ff3428/tmp/folded.pdb (00:31:38)
[INFO] Main: Simulation completed successfully. (00:47:02)
|
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 | 0.4906 | |
| 2 | A | A | -0.8547 | |
| 3 | K | A | -2.9677 | |
| 4 | R | A | -3.9064 | |
| 5 | E | A | -4.0615 | |
| 6 | D | A | -3.4876 | |
| 7 | S | A | -1.9749 | |
| 8 | P | A | -1.3042 | |
| 9 | G | A | -1.0062 | |
| 10 | P | A | -1.1619 | |
| 11 | E | A | -1.6107 | |
| 12 | V | A | 0.2429 | |
| 13 | Q | A | -1.1123 | |
| 14 | P | A | -1.0004 | |
| 15 | M | A | -0.7823 | |
| 16 | D | A | -2.5566 | |
| 17 | K | A | -2.7013 | |
| 18 | Q | A | -1.9995 | |
| 19 | F | A | -0.3849 | |
| 20 | L | A | 0.0000 | |
| 21 | V | A | -1.0312 | |
| 22 | C | A | 0.0000 | |
| 23 | S | A | 0.6245 | |
| 24 | I | A | 1.1208 | |
| 25 | C | A | 0.2923 | |
| 26 | L | A | 0.6297 | |
| 27 | D | A | -1.9830 | |
| 28 | R | A | -2.7629 | |
| 29 | Y | A | -1.7321 | |
| 30 | R | A | -2.6751 | |
| 31 | C | A | -1.3160 | |
| 32 | P | A | 0.0000 | |
| 33 | K | A | 0.0000 | |
| 34 | V | A | 0.1248 | |
| 35 | L | A | 0.0000 | |
| 36 | P | A | 0.2365 | |
| 37 | C | A | 0.4464 | |
| 38 | L | A | 1.4676 | |
| 39 | H | A | 0.8618 | |
| 40 | T | A | 0.3012 | |
| 41 | F | A | 0.0000 | |
| 42 | C | A | 0.0000 | |
| 43 | E | A | -1.7643 | |
| 44 | R | A | -2.6010 | |
| 45 | C | A | -1.3142 | |
| 46 | L | A | 0.0000 | |
| 47 | Q | A | -1.9873 | |
| 48 | N | A | -1.8706 | |
| 49 | Y | A | -0.5879 | |
| 50 | I | A | 0.0000 | |
| 51 | P | A | -0.7598 | |
| 52 | P | A | -0.9926 | |
| 53 | Q | A | -1.0464 | |
| 54 | S | A | 0.2060 | |
| 55 | L | A | 1.4211 | |
| 56 | T | A | 1.3544 | |
| 57 | L | A | 0.0000 | |
| 58 | S | A | -0.4807 | |
| 59 | C | A | 0.0000 | |
| 60 | P | A | 0.2806 | |
| 61 | V | A | 1.2459 | |
| 62 | C | A | 0.1484 | |
| 63 | R | A | -1.7392 | |
| 64 | Q | A | -1.7375 | |
| 65 | T | A | -0.6882 | |
| 66 | S | A | 0.5906 | |
| 67 | I | A | 2.1871 | |
| 68 | L | A | 0.9139 | |
| 69 | P | A | -0.5210 | |
| 70 | E | A | -1.9470 | |
| 71 | Q | A | -2.1309 | |
| 72 | G | A | -1.0619 | |
| 73 | V | A | 0.0000 | |
| 74 | S | A | -1.2362 | |
| 75 | A | A | -1.0740 | |
| 76 | L | A | -0.7643 | |
| 77 | Q | A | -1.2112 | |
| 78 | N | A | -0.5790 | |
| 79 | N | A | 0.3585 | |
| 80 | F | A | 1.0443 | |
| 81 | F | A | 1.4971 | |
| 82 | I | A | 0.0000 | |
| 83 | S | A | 0.0425 | |
| 84 | S | A | -0.0384 | |
| 85 | L | A | 0.0000 | |
| 86 | M | A | -0.7750 | |
| 87 | E | A | -1.5924 | |
| 88 | A | A | -1.0644 | |
| 89 | M | A | -0.8423 | |
| 90 | Q | A | -1.9876 | |
| 91 | Q | A | -2.1446 | |
| 92 | A | A | -1.4901 | |
| 93 | P | A | -1.6433 | |
| 94 | D | A | -2.3748 | |
| 95 | G | A | -1.8321 | |
| 96 | A | A | -1.6073 | |
| 97 | H | A | -2.7583 | |
| 98 | D | A | -3.4736 | |
| 99 | P | A | -2.7967 | |
| 100 | E | A | -3.6607 | |
| 101 | D | A | -3.7287 | |
| 102 | P | A | -2.3046 | |
| 103 | H | A | -1.6495 | |
| 104 | P | A | -0.6161 | |
| 105 | L | A | 0.1788 | |
| 106 | S | A | -0.4985 | |
| 107 | A | A | -0.5394 | |
| 108 | V | A | -0.2750 | |
| 109 | A | A | -0.3954 | |
| 110 | G | A | -1.2775 | |
| 111 | R | A | -1.9780 | |
| 112 | P | A | -1.2590 | |
| 113 | L | A | -0.3667 | |
| 114 | S | A | -1.3076 | |
| 115 | C | A | 0.0000 | |
| 116 | P | A | -1.4890 | |
| 117 | N | A | -2.2495 | |
| 118 | H | A | -2.4011 | |
| 119 | E | A | -2.8026 | |
| 120 | G | A | -1.9183 | |
| 121 | K | A | -2.2456 | |
| 122 | T | A | -1.2534 | |
| 123 | M | A | -0.8573 | |
| 124 | E | A | -1.7640 | |
| 125 | F | A | -0.7996 | |
| 126 | Y | A | -1.0264 | |
| 127 | C | A | 0.0000 | |
| 128 | E | A | -2.3575 | |
| 129 | A | A | -1.5540 | |
| 130 | C | A | -1.1396 | |
| 131 | E | A | -2.2536 | |
| 132 | T | A | -1.0043 | |
| 133 | A | A | -0.4742 | |
| 134 | M | A | 0.0000 | |
| 135 | C | A | 0.0000 | |
| 136 | G | A | -1.4374 | |
| 137 | E | A | -2.2397 | |
| 138 | C | A | 0.0000 | |
| 139 | R | A | -2.6959 | |
| 140 | A | A | -2.1846 | |
| 141 | G | A | -2.5669 | |
| 142 | E | A | -3.2048 | |
| 143 | H | A | 0.0000 | |
| 144 | R | A | -3.8830 | |
| 145 | E | A | -3.4278 | |
| 146 | H | A | -2.5762 | |
| 147 | G | A | -1.7074 | |
| 148 | T | A | -0.8817 | |
| 149 | V | A | -0.4311 | |
| 150 | L | A | -0.4822 | |
| 151 | L | A | -1.2090 | |
| 152 | R | A | -2.9156 | |
| 153 | D | A | -2.9310 | |
| 154 | V | A | 0.0000 | |
| 155 | V | A | -2.3218 | |
| 156 | E | A | -3.4384 | |
| 157 | Q | A | -3.0611 | |
| 158 | H | A | -2.3367 | |
| 159 | K | A | -2.9016 | |
| 160 | A | A | -2.1735 | |
| 161 | A | A | -1.5079 | |
| 162 | L | A | -0.9266 | |
| 163 | Q | A | -2.0595 | |
| 164 | R | A | -2.9030 | |
| 165 | Q | A | -1.9118 | |
| 166 | L | A | -0.8533 | |
| 167 | E | A | -2.7948 | |
| 168 | A | A | -1.4798 | |
| 169 | V | A | -0.3981 | |
| 170 | R | A | -2.1797 | |
| 171 | G | A | -1.6420 | |
| 172 | R | A | -1.7172 | |
| 173 | L | A | 0.1678 | |
| 174 | P | A | -0.4588 | |
| 175 | Q | A | -0.7958 | |
| 176 | L | A | 1.3555 | |
| 177 | S | A | 1.0586 | |
| 178 | A | A | 1.3140 | |
| 179 | A | A | 2.0750 | |
| 180 | I | A | 2.9898 | |
| 181 | A | A | 2.2205 | |
| 182 | L | A | 2.8425 | |
| 183 | V | A | 2.8775 | |
| 184 | G | A | 1.2108 | |
| 185 | G | A | 0.8816 | |
| 186 | I | A | 1.2051 | |
| 187 | S | A | -0.0031 | |
| 188 | Q | A | -1.9289 | |
| 189 | Q | A | -1.8032 | |
| 190 | L | A | -1.1051 | |
| 191 | Q | A | -3.0941 | |
| 192 | E | A | -3.9077 | |
| 193 | R | A | -3.7296 | |
| 194 | K | A | -3.3413 | |
| 195 | A | A | -2.4908 | |
| 196 | E | A | -3.0961 | |
| 197 | A | A | -1.4000 | |
| 198 | L | A | 0.2355 | |
| 199 | A | A | -0.3579 | |
| 200 | Q | A | -0.5659 | |
| 201 | I | A | 0.5927 | |
| 202 | S | A | 0.0004 | |
| 203 | A | A | -0.6036 | |
| 204 | A | A | -0.8617 | |
| 205 | F | A | -0.8473 | |
| 206 | E | A | -2.9102 | |
| 207 | D | A | -3.1340 | |
| 208 | L | A | -2.1393 | |
| 209 | E | A | -3.5416 | |
| 210 | Q | A | -3.7705 | |
| 211 | A | A | -2.9584 | |
| 212 | L | A | -3.0571 | |
| 213 | Q | A | -3.9375 | |
| 214 | Q | A | -3.9721 | |
| 215 | R | A | -3.7139 | |
| 216 | K | A | -3.3775 | |
| 217 | Q | A | -2.8953 | |
| 218 | A | A | -1.8990 | |
| 219 | L | A | -0.9897 | |
| 220 | V | A | -0.4488 | |
| 221 | S | A | -1.1762 | |
| 222 | D | A | -1.5984 | |
| 223 | L | A | -0.4751 | |
| 224 | E | A | -1.5744 | |
| 225 | S | A | -0.9940 | |
| 226 | I | A | -0.1194 | |
| 227 | C | A | -0.5638 | |
| 228 | G | A | -0.9059 | |
| 229 | A | A | -0.7355 | |
| 230 | K | A | -1.2435 | |
| 231 | Q | A | -1.9574 | |
| 232 | K | A | -2.1476 | |
| 233 | V | A | -0.8051 | |
| 234 | L | A | -0.9884 | |
| 235 | Q | A | -1.3331 | |
| 236 | T | A | -0.7079 | |
| 237 | Q | A | 0.0000 | |
| 238 | L | A | -0.2316 | |
| 239 | D | A | -1.2669 | |
| 240 | T | A | -1.2455 | |
| 241 | L | A | -1.7532 | |
| 242 | R | A | -3.2519 | |
| 243 | Q | A | -3.1686 | |
| 244 | G | A | 0.0000 | |
| 245 | Q | A | -3.1654 | |
| 246 | E | A | -3.6571 | |
| 247 | H | A | -2.5397 | |
| 248 | I | A | -1.2058 | |
| 249 | G | A | -1.1274 | |
| 250 | S | A | -0.9089 | |
| 251 | S | A | 0.0000 | |
| 252 | C | A | -0.1529 | |
| 253 | S | A | -0.3511 | |
| 254 | F | A | 0.0677 | |
| 255 | A | A | -0.8633 | |
| 256 | E | A | -1.4462 | |
| 257 | Q | A | -1.2198 | |
| 258 | A | A | -0.5110 | |
| 259 | L | A | -0.0394 | |
| 260 | R | A | -1.1163 | |
| 261 | L | A | 0.3271 | |
| 262 | G | A | -0.0878 | |
| 263 | S | A | -0.2428 | |
| 264 | A | A | 0.3408 | |
| 265 | P | A | -0.2328 | |
| 266 | E | A | -0.5637 | |
| 267 | V | A | 0.3618 | |
| 268 | L | A | 0.9841 | |
| 269 | L | A | 0.9586 | |
| 270 | V | A | -0.5586 | |
| 271 | R | A | -2.4757 | |
| 272 | K | A | -3.4604 | |
| 273 | H | A | -3.3324 | |
| 274 | M | A | 0.0000 | |
| 275 | R | A | -4.1147 | |
| 276 | E | A | -3.9479 | |
| 277 | R | A | -2.3311 | |
| 278 | L | A | -1.2966 | |
| 279 | A | A | -1.3444 | |
| 280 | A | A | -1.0199 | |
| 281 | L | A | -0.6095 | |
| 282 | A | A | -0.2444 | |
| 283 | A | A | -0.3549 | |
| 284 | Q | A | -0.8309 | |
| 285 | A | A | -0.5535 | |
| 286 | F | A | -0.7856 | |
| 287 | P | A | -1.3237 | |
| 288 | E | A | -2.5993 | |
| 289 | R | A | -3.1168 | |
| 290 | P | A | -2.0932 | |
| 291 | H | A | -2.0288 | |
| 292 | E | A | -2.0114 | |
| 293 | N | A | -1.7320 | |
| 294 | A | A | -1.1543 | |
| 295 | Q | A | -1.4269 | |
| 296 | L | A | -0.0368 | |
| 297 | E | A | -0.5702 | |
| 298 | L | A | 1.1935 | |
| 299 | V | A | 2.2817 | |
| 300 | L | A | 1.7998 | |
| 301 | E | A | -0.3385 | |
| 302 | V | A | 0.2450 | |
| 303 | D | A | -1.9595 | |
| 304 | G | A | -1.2402 | |
| 305 | L | A | -0.5309 | |
| 306 | R | A | -1.7856 | |
| 307 | R | A | -1.2841 | |
| 308 | S | A | -0.3859 | |
| 309 | V | A | 0.3831 | |
| 310 | L | A | 0.7835 | |
| 311 | N | A | -0.3815 | |
| 312 | L | A | 0.6297 | |
| 313 | G | A | 0.6762 | |
| 314 | A | A | 0.9845 | |
| 315 | L | A | 2.2135 | |
| 316 | L | A | 2.1932 | |
| 317 | T | A | 0.9931 | |
| 318 | T | A | -0.3780 | |
| 319 | S | A | -1.1497 | |
| 320 | A | A | 0.0000 | |
| 321 | A | A | 0.0000 | |
| 322 | A | A | -1.1098 | |
| 323 | H | A | -1.7919 | |
| 324 | E | A | -2.1769 | |
| 325 | T | A | 0.0000 | |
| 326 | V | A | -0.3236 | |
| 327 | A | A | -0.2125 | |
| 328 | T | A | -0.4755 | |
| 329 | G | A | -1.4725 | |
| 330 | E | A | -3.0088 | |
| 331 | G | A | 0.0000 | |
| 332 | L | A | 0.0000 | |
| 333 | R | A | -3.7613 | |
| 334 | Q | A | -2.9971 | |
| 335 | A | A | 0.0000 | |
| 336 | L | A | -1.6644 | |
| 337 | V | A | -2.1352 | |
| 338 | G | A | -1.9095 | |
| 339 | Q | A | -1.8856 | |
| 340 | P | A | -0.6635 | |
| 341 | A | A | 0.0000 | |
| 342 | S | A | -0.5344 | |
| 343 | L | A | 0.0000 | |
| 344 | T | A | 0.0805 | |
| 345 | V | A | 0.0000 | |
| 346 | T | A | -0.1959 | |
| 347 | T | A | 0.0000 | |
| 348 | K | A | -1.9749 | |
| 349 | D | A | 0.0000 | |
| 350 | K | A | -3.2247 | |
| 351 | D | A | -3.3472 | |
| 352 | G | A | -2.5591 | |
| 353 | R | A | -2.9721 | |
| 354 | L | A | -1.5827 | |
| 355 | V | A | 0.0000 | |
| 356 | R | A | -2.4206 | |
| 357 | T | A | -1.2860 | |
| 358 | G | A | 0.0000 | |
| 359 | S | A | -0.7511 | |
| 360 | A | A | 0.0000 | |
| 361 | E | A | -1.5004 | |
| 362 | L | A | -0.2587 | |
| 363 | C | A | -0.0120 | |
| 364 | A | A | 0.0000 | |
| 365 | E | A | -1.1221 | |
| 366 | I | A | 0.0000 | |
| 367 | T | A | -1.5696 | |
| 368 | G | A | -2.1076 | |
| 369 | P | A | -2.1108 | |
| 370 | D | A | -2.2519 | |
| 371 | G | A | -1.5198 | |
| 372 | M | A | -1.3229 | |
| 373 | R | A | -1.9939 | |
| 374 | L | A | -0.6846 | |
| 375 | A | A | -0.4615 | |
| 376 | V | A | 0.0000 | |
| 377 | P | A | 0.4932 | |
| 378 | V | A | 1.0207 | |
| 379 | V | A | 1.3842 | |
| 380 | D | A | -0.5469 | |
| 381 | H | A | -0.7537 | |
| 382 | K | A | -1.6766 | |
| 383 | N | A | -1.7450 | |
| 384 | G | A | 0.0000 | |
| 385 | T | A | -0.7082 | |
| 386 | Y | A | 0.0000 | |
| 387 | E | A | 0.1652 | |
| 388 | L | A | 0.0000 | |
| 389 | V | A | 0.8580 | |
| 390 | Y | A | 0.0000 | |
| 391 | T | A | -0.7825 | |
| 392 | A | A | 0.0000 | |
| 393 | R | A | -2.4461 | |
| 394 | T | A | -2.5676 | |
| 395 | E | A | -3.3665 | |
| 396 | G | A | -3.0770 | |
| 397 | D | A | -3.6306 | |
| 398 | L | A | 0.0000 | |
| 399 | L | A | -1.4659 | |
| 400 | L | A | 0.0000 | |
| 401 | S | A | -0.8034 | |
| 402 | V | A | 0.0000 | |
| 403 | L | A | -0.5427 | |
| 404 | L | A | 0.0000 | |
| 405 | Y | A | -0.1750 | |
| 406 | G | A | -0.5631 | |
| 407 | Q | A | -0.8235 | |
| 408 | P | A | -0.9779 | |
| 409 | V | A | 0.0000 | |
| 410 | R | A | -2.2698 | |
| 411 | G | A | -1.6573 | |
| 412 | S | A | -1.1821 | |
| 413 | P | A | -1.0141 | |
| 414 | F | A | 0.0000 | |
| 415 | R | A | -3.1720 | |
| 416 | V | A | 0.0000 | |
| 417 | R | A | -3.8920 | |
| 418 | A | A | 0.0000 | |
| 419 | L | A | 0.0000 | |
| 420 | R | A | -2.7337 | |
| 421 | P | A | -1.5595 | |
| 422 | G | A | -1.5570 | |
| 423 | D | A | -1.8257 | |
| 424 | L | A | -0.2537 | |
| 425 | P | A | -0.3336 | |
| 426 | P | A | -0.9776 | |
| 427 | S | A | -1.0050 | |
| 428 | P | A | -1.5871 | |
| 429 | D | A | -2.9103 | |
| 430 | D | A | -3.0020 | |
| 431 | V | A | -1.2248 | |
| 432 | K | A | -2.8392 | |
| 433 | R | A | -3.4522 | |
| 434 | R | A | -2.6433 | |
| 435 | V | A | -0.6374 | |
| 436 | K | A | -1.6952 | |
| 437 | S | A | -1.0852 | |
| 438 | P | A | -1.0918 | |
| 439 | G | A | -0.9150 | |
| 440 | G | A | -0.9571 | |
| 441 | P | A | -0.8472 | |
| 442 | G | A | -1.0124 | |
| 443 | S | A | -0.6435 | |
| 444 | H | A | -0.6793 | |
| 445 | V | A | 0.0846 | |
| 446 | R | A | -2.2154 | |
| 447 | Q | A | -2.5625 | |
| 448 | K | A | -2.4689 | |
| 449 | A | A | -0.5398 | |
| 450 | V | A | 0.1136 | |
| 451 | R | A | -2.1833 | |
| 452 | R | A | -2.5681 | |
| 453 | P | A | -1.6312 | |
| 454 | S | A | -0.6494 | |
| 455 | S | A | 0.2276 | |
| 456 | M | A | 1.4500 | |
| 457 | Y | A | 1.5877 | |
| 458 | S | A | 0.4235 | |
| 459 | T | A | -0.1181 | |
| 460 | G | A | -0.9828 | |
| 461 | G | A | -2.0598 | |
| 462 | K | A | -3.2918 | |
| 463 | R | A | -4.1249 | |
| 464 | K | A | -4.0597 | |
| 465 | D | A | -3.7830 | |
| 466 | N | A | -2.5190 | |
| 467 | P | A | -0.5685 | |
| 468 | I | A | 0.8444 | |
| 469 | V | A | 1.0892 | |
| 470 | D | A | -1.2727 | |
| 471 | E | A | -0.7443 | |
| 472 | L | A | -0.8013 | |
| 473 | V | A | -0.4389 | |
| 474 | F | A | -0.8955 | |
| 475 | R | A | -1.5727 | |
| 476 | V | A | -1.0509 | |
| 477 | G | A | -1.5787 | |
| 478 | S | A | -2.0875 | |
| 479 | R | A | -3.1001 | |
| 480 | G | A | -3.1040 | |
| 481 | R | A | -3.8156 | |
| 482 | E | A | -4.1048 | |
| 483 | K | A | -3.4070 | |
| 484 | G | A | -2.4867 | |
| 485 | E | A | -3.0037 | |
| 486 | F | A | 0.0000 | |
| 487 | T | A | -2.0775 | |
| 488 | N | A | -2.0107 | |
| 489 | L | A | 0.0000 | |
| 490 | H | A | -0.8030 | |
| 491 | P | A | 0.0000 | |
| 492 | L | A | 0.0000 | |
| 493 | S | A | -0.0254 | |
| 494 | A | A | -0.2878 | |
| 495 | A | A | -0.6067 | |
| 496 | S | A | -0.7714 | |
| 497 | S | A | -0.7917 | |
| 498 | G | A | -1.2828 | |
| 499 | R | A | -1.4960 | |
| 500 | I | A | 0.0000 | |
| 501 | V | A | 0.0000 | |
| 502 | V | A | 0.0000 | |
| 503 | A | A | 0.0000 | |
| 504 | D | A | 0.0000 | |
| 505 | S | A | 0.0000 | |
| 506 | N | A | -2.0733 | |
| 507 | N | A | -1.8064 | |
| 508 | Q | A | 0.0000 | |
| 509 | C | A | 0.0000 | |
| 510 | I | A | 0.0000 | |
| 511 | Q | A | 0.0000 | |
| 512 | V | A | 0.0000 | |
| 513 | F | A | 0.0000 | |
| 514 | S | A | -1.7575 | |
| 515 | N | A | -1.7857 | |
| 516 | E | A | -2.3837 | |
| 517 | G | A | -1.9238 | |
| 518 | Q | A | -2.0617 | |
| 519 | F | A | -1.7079 | |
| 520 | K | A | -2.1540 | |
| 521 | F | A | -1.2719 | |
| 522 | R | A | -1.3008 | |
| 523 | F | A | -0.3303 | |
| 524 | G | A | -0.1074 | |
| 525 | V | A | 0.3421 | |
| 526 | R | A | -1.9340 | |
| 527 | G | A | -1.9146 | |
| 528 | R | A | -2.5426 | |
| 529 | S | A | -1.3497 | |
| 530 | P | A | -1.1235 | |
| 531 | G | A | -1.1236 | |
| 532 | Q | A | -0.9792 | |
| 533 | L | A | 0.0000 | |
| 534 | Q | A | -2.2138 | |
| 535 | R | A | -2.4919 | |
| 536 | P | A | 0.0000 | |
| 537 | T | A | 0.0000 | |
| 538 | G | A | 0.0000 | |
| 539 | V | A | 0.0000 | |
| 540 | A | A | 0.0000 | |
| 541 | V | A | -0.2898 | |
| 542 | D | A | -0.9861 | |
| 543 | T | A | -1.2895 | |
| 544 | N | A | -1.5044 | |
| 545 | G | A | -1.2280 | |
| 546 | D | A | -1.3065 | |
| 547 | I | A | 0.0000 | |
| 548 | I | A | 0.0000 | |
| 549 | V | A | 0.0000 | |
| 550 | A | A | 0.0000 | |
| 551 | D | A | 0.0000 | |
| 552 | Y | A | -1.2683 | |
| 553 | D | A | -1.6017 | |
| 554 | N | A | 0.0000 | |
| 555 | R | A | -2.1971 | |
| 556 | W | A | -1.1763 | |
| 557 | V | A | 0.0000 | |
| 558 | S | A | 0.0000 | |
| 559 | I | A | 0.0000 | |
| 560 | F | A | 0.0000 | |
| 561 | S | A | -1.7812 | |
| 562 | P | A | -1.6259 | |
| 563 | E | A | -2.5228 | |
| 564 | G | A | -1.9464 | |
| 565 | K | A | -2.4928 | |
| 566 | F | A | -1.6551 | |
| 567 | K | A | -1.9662 | |
| 568 | T | A | -1.4210 | |
| 569 | K | A | -1.0944 | |
| 570 | I | A | 0.0000 | |
| 571 | G | A | -1.2264 | |
| 572 | A | A | -1.1237 | |
| 573 | G | A | -1.3814 | |
| 574 | R | A | -1.8134 | |
| 575 | L | A | 0.0000 | |
| 576 | M | A | -0.7710 | |
| 577 | G | A | 0.0000 | |
| 578 | P | A | 0.0000 | |
| 579 | K | A | -0.7724 | |
| 580 | G | A | 0.0000 | |
| 581 | V | A | 0.0000 | |
| 582 | A | A | 0.0000 | |
| 583 | V | A | -0.5779 | |
| 584 | D | A | -1.7449 | |
| 585 | R | A | -2.9703 | |
| 586 | N | A | -2.3738 | |
| 587 | G | A | -1.7152 | |
| 588 | H | A | -1.1989 | |
| 589 | I | A | 0.0000 | |
| 590 | I | A | 0.0000 | |
| 591 | V | A | 0.0000 | |
| 592 | V | A | 0.0000 | |
| 593 | D | A | 0.0000 | |
| 594 | N | A | -0.8366 | |
| 595 | K | A | -1.3210 | |
| 596 | S | A | -1.0453 | |
| 597 | C | A | 0.0000 | |
| 598 | C | A | 0.0000 | |
| 599 | V | A | 0.0000 | |
| 600 | F | A | 0.0000 | |
| 601 | T | A | 0.0000 | |
| 602 | F | A | 0.0000 | |
| 603 | Q | A | -1.3050 | |
| 604 | P | A | -1.6498 | |
| 605 | N | A | -2.1371 | |
| 606 | G | A | -1.6025 | |
| 607 | K | A | -1.7688 | |
| 608 | L | A | -0.5583 | |
| 609 | V | A | 0.6743 | |
| 610 | G | A | -0.6727 | |
| 611 | R | A | -1.7327 | |
| 612 | F | A | -1.7037 | |
| 613 | G | A | -1.8570 | |
| 614 | G | A | -1.8776 | |
| 615 | R | A | -2.5218 | |
| 616 | G | A | -1.7065 | |
| 617 | A | A | -1.2198 | |
| 618 | T | A | -1.4756 | |
| 619 | D | A | -1.8111 | |
| 620 | R | A | -2.8464 | |
| 621 | H | A | -2.2744 | |
| 622 | F | A | 0.0000 | |
| 623 | A | A | -1.2147 | |
| 624 | G | A | 0.0000 | |
| 625 | P | A | 0.0000 | |
| 626 | H | A | 0.0000 | |
| 627 | F | A | 0.0000 | |
| 628 | V | A | 0.0000 | |
| 629 | A | A | 0.0000 | |
| 630 | V | A | -0.5515 | |
| 631 | N | A | 0.0000 | |
| 632 | N | A | -2.2622 | |
| 633 | K | A | -2.4897 | |
| 634 | N | A | -2.1529 | |
| 635 | E | A | -1.4410 | |
| 636 | I | A | 0.0000 | |
| 637 | V | A | 0.0000 | |
| 638 | V | A | 0.0000 | |
| 639 | T | A | 0.0000 | |
| 640 | D | A | 0.0000 | |
| 641 | F | A | -0.2939 | |
| 642 | H | A | -1.1357 | |
| 643 | N | A | -1.0948 | |
| 644 | H | A | -1.1196 | |
| 645 | S | A | 0.0000 | |
| 646 | V | A | 0.0000 | |
| 647 | K | A | 0.0000 | |
| 648 | V | A | 0.0000 | |
| 649 | Y | A | 0.0000 | |
| 650 | S | A | -1.2632 | |
| 651 | A | A | -1.8984 | |
| 652 | D | A | -2.3796 | |
| 653 | G | A | -2.2147 | |
| 654 | E | A | -2.2586 | |
| 655 | F | A | -1.1038 | |
| 656 | L | A | 0.2796 | |
| 657 | F | A | 0.0209 | |
| 658 | K | A | -0.5176 | |
| 659 | F | A | 0.0000 | |
| 660 | G | A | -0.9552 | |
| 661 | S | A | -1.3848 | |
| 662 | H | A | -1.9880 | |
| 663 | G | A | -2.0779 | |
| 664 | E | A | -2.7411 | |
| 665 | G | A | -2.0946 | |
| 666 | N | A | -1.6303 | |
| 667 | G | A | -1.1392 | |
| 668 | Q | A | -2.0226 | |
| 669 | F | A | 0.0000 | |
| 670 | N | A | -1.4220 | |
| 671 | A | A | 0.0000 | |
| 672 | P | A | 0.0000 | |
| 673 | T | A | 0.0000 | |
| 674 | G | A | 0.0000 | |
| 675 | V | A | 0.0000 | |
| 676 | A | A | 0.0000 | |
| 677 | V | A | -0.1761 | |
| 678 | D | A | 0.0000 | |
| 679 | S | A | -1.1257 | |
| 680 | N | A | -1.7991 | |
| 681 | G | A | 0.0000 | |
| 682 | N | A | -0.8278 | |
| 683 | I | A | 0.0000 | |
| 684 | I | A | 0.0000 | |
| 685 | V | A | 0.0000 | |
| 686 | A | A | 0.0000 | |
| 687 | D | A | 0.0000 | |
| 688 | W | A | 0.4667 | |
| 689 | G | A | -0.3564 | |
| 690 | N | A | -0.7639 | |
| 691 | S | A | 0.0236 | |
| 692 | R | A | -0.2301 | |
| 693 | I | A | 0.0000 | |
| 694 | Q | A | 0.0000 | |
| 695 | V | A | 0.0000 | |
| 696 | F | A | 0.0000 | |
| 697 | D | A | -0.5256 | |
| 698 | S | A | -0.8869 | |
| 699 | S | A | -0.4214 | |
| 700 | G | A | -0.2317 | |
| 701 | S | A | -0.2763 | |
| 702 | F | A | 0.3019 | |
| 703 | L | A | 0.5867 | |
| 704 | S | A | -0.1713 | |
| 705 | Y | A | 0.0688 | |
| 706 | I | A | 0.0000 | |
| 707 | N | A | -0.7924 | |
| 708 | T | A | -0.9280 | |
| 709 | S | A | -0.9112 | |
| 710 | A | A | -1.0449 | |
| 711 | E | A | -1.4427 | |
| 712 | P | A | -0.6626 | |
| 713 | L | A | 0.0000 | |
| 714 | Y | A | 0.7690 | |
| 715 | G | A | 0.3870 | |
| 716 | P | A | 0.0000 | |
| 717 | Q | A | -0.0419 | |
| 718 | G | A | 0.0000 | |
| 719 | L | A | 0.0000 | |
| 720 | A | A | 0.0000 | |
| 721 | L | A | -0.1806 | |
| 722 | T | A | 0.0000 | |
| 723 | S | A | -1.3338 | |
| 724 | D | A | -2.0691 | |
| 725 | G | A | -1.0559 | |
| 726 | H | A | -0.7197 | |
| 727 | V | A | 0.0000 | |
| 728 | V | A | 0.0000 | |
| 729 | V | A | 0.0000 | |
| 730 | A | A | 0.0000 | |
| 731 | D | A | 0.0000 | |
| 732 | A | A | -0.6530 | |
| 733 | G | A | -0.6039 | |
| 734 | N | A | -1.1063 | |
| 735 | H | A | -1.4941 | |
| 736 | C | A | 0.0000 | |
| 737 | F | A | 0.0000 | |
| 738 | K | A | 0.0000 | |
| 739 | A | A | 0.0000 | |
| 740 | Y | A | 0.0000 | |
| 741 | R | A | -0.7805 | |
| 742 | Y | A | -0.0769 | |
| 743 | L | A | 0.7394 | |
| 744 | Q | A | -0.7823 |
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 | -0.8311 | 4.7422 | View | CSV | PDB |
| 4.5 | -0.9014 | 4.7422 | View | CSV | PDB |
| 5.0 | -0.9901 | 4.7422 | View | CSV | PDB |
| 5.5 | -1.0809 | 4.7422 | View | CSV | PDB |
| 6.0 | -1.1583 | 4.7422 | View | CSV | PDB |
| 6.5 | -1.2118 | 4.7422 | View | CSV | PDB |
| 7.0 | -1.2392 | 4.7422 | View | CSV | PDB |
| 7.5 | -1.2465 | 4.7422 | View | CSV | PDB |
| 8.0 | -1.2418 | 4.7422 | View | CSV | PDB |
| 8.5 | -1.2285 | 4.7422 | View | CSV | PDB |
| 9.0 | -1.2066 | 4.7422 | 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