| Chain sequence(s) | MLRLGLCAAALLCVCQPGAVRADCWLIEGDKGYVWLAICSQNQPPYETIPQHINSTVHDLRLNENKLKAVLYSSLNRFGNLTDLNLTKNEISYIEDGAFLGQTSLQVLQLGYNRLSNLTEGMLRGMSRLQFLFVQHNLIEVVTPTAFSECPSLISIDLSSNRLSRLDGATFASLASLMVCELAGNPFNCECDLFGFLAWLVVFNNVTKNYDRLQCESPREFAGYPLLVPRPYHSLNAITVLQAKCRNGSMPARPVSHPTPYSTDAQREPDENSGFNPDEILSVEPPASSTTDASAGPAIKLHQVTFTSATLVVIIPHPYSKMYVLVQYNNSYFSDVMTLKNKKEIVTLDKLRAHTEYTFCVTSLRNSRRFNHTCLTFTTRDLVPGDLAPSTSTTTHYIMTILGCLFGMVIVLGAVYYCLRKRRMQEEKQKSVNVKKTILEMRYGADVDAGSIVHAAQKLGEPPVLPVARMSSIPSMVGEKLPASKGLEAGLDTPKVATKGNYIEVRTGAAGDSLARPEEELPEIENGQGSAAEISTIAKEVDKVNQIINNCIDALKLDSASFLGGGGGGGGGGDSDLAFECQSLPAAPAASSAATPGALERPSFLSPPYKESSHHPLQRQLSADAAVSRKTCSVSSSGSIKSAKVFSLDVPDHPTPTGLAKSDSKYIEKGSPLNSPLDRLPLVPTGSSGSSGGGGGIHHLEVKPAYHCSEHRHSFPALYYEEGADSLSQRVSFLKPLTRSKRDSTYSQLSPRHYYSGYSSSPEYSSESTHKIWERFRPYKKHHREEVYMAAGHALRKKVQFAKDEDLHDILDYWKGVSAQQKL 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. (00:00:15)
[INFO] FoldX: Starting FoldX energy minimization (00:00:15)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:36:30)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5e69de26a8593e/tmp/folded.pdb (00:36:31)
[INFO] Main: Simulation completed successfully. (00:50:34)
|
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 | 1.9002 | |
| 2 | L | A | 2.0326 | |
| 3 | R | A | 0.5417 | |
| 4 | L | A | 2.0845 | |
| 5 | G | A | 1.8660 | |
| 6 | L | A | 2.4849 | |
| 7 | C | A | 2.2116 | |
| 8 | A | A | 2.0999 | |
| 9 | A | A | 2.3029 | |
| 10 | A | A | 2.8133 | |
| 11 | L | A | 3.4127 | |
| 12 | L | A | 3.3600 | |
| 13 | C | A | 2.6168 | |
| 14 | V | A | 2.9997 | |
| 15 | C | A | 2.0447 | |
| 16 | Q | A | 0.2392 | |
| 17 | P | A | -0.1486 | |
| 18 | G | A | -0.2007 | |
| 19 | A | A | -0.2393 | |
| 20 | V | A | 0.1355 | |
| 21 | R | A | -1.8241 | |
| 22 | A | A | -1.6257 | |
| 23 | D | A | -2.1598 | |
| 24 | C | A | -0.8075 | |
| 25 | W | A | 0.2823 | |
| 26 | L | A | 0.1579 | |
| 27 | I | A | -0.1706 | |
| 28 | E | A | -2.2627 | |
| 29 | G | A | -2.2874 | |
| 30 | D | A | -3.1279 | |
| 31 | K | A | -2.9392 | |
| 32 | G | A | -2.0802 | |
| 33 | Y | A | -1.3069 | |
| 34 | V | A | 0.0000 | |
| 35 | W | A | -0.4460 | |
| 36 | L | A | 0.0000 | |
| 37 | A | A | 0.0000 | |
| 38 | I | A | 0.1661 | |
| 39 | C | A | 0.0000 | |
| 40 | S | A | -1.0642 | |
| 41 | Q | A | -2.0428 | |
| 42 | N | A | -1.8745 | |
| 43 | Q | A | -1.8786 | |
| 44 | P | A | -1.6795 | |
| 45 | P | A | -1.7414 | |
| 46 | Y | A | -1.7838 | |
| 47 | E | A | -2.5882 | |
| 48 | T | A | -1.4345 | |
| 49 | I | A | 0.0000 | |
| 50 | P | A | 0.0000 | |
| 51 | Q | A | -1.8433 | |
| 52 | H | A | -1.8743 | |
| 53 | I | A | 0.0000 | |
| 54 | N | A | -1.1612 | |
| 55 | S | A | -1.1018 | |
| 56 | T | A | -0.6620 | |
| 57 | V | A | 0.0000 | |
| 58 | H | A | -0.6042 | |
| 59 | D | A | -0.5834 | |
| 60 | L | A | 0.0000 | |
| 61 | R | A | -0.7038 | |
| 62 | L | A | 0.0000 | |
| 63 | N | A | -1.2561 | |
| 64 | E | A | -1.7672 | |
| 65 | N | A | 0.0000 | |
| 66 | K | A | -2.6315 | |
| 67 | L | A | 0.0000 | |
| 68 | K | A | -2.0628 | |
| 69 | A | A | -0.8182 | |
| 70 | V | A | 0.0000 | |
| 71 | L | A | 0.0180 | |
| 72 | Y | A | -0.0159 | |
| 73 | S | A | -0.4031 | |
| 74 | S | A | -0.4108 | |
| 75 | L | A | 0.0000 | |
| 76 | N | A | -1.0609 | |
| 77 | R | A | -1.4080 | |
| 78 | F | A | 0.0000 | |
| 79 | G | A | -1.0279 | |
| 80 | N | A | -1.2552 | |
| 81 | L | A | 0.0000 | |
| 82 | T | A | -1.0157 | |
| 83 | D | A | -0.9912 | |
| 84 | L | A | 0.0000 | |
| 85 | N | A | -0.7663 | |
| 86 | L | A | 0.0000 | |
| 87 | T | A | -0.8140 | |
| 88 | K | A | -1.6830 | |
| 89 | N | A | 0.0000 | |
| 90 | E | A | -2.0021 | |
| 91 | I | A | 0.0000 | |
| 92 | S | A | -0.5748 | |
| 93 | Y | A | 0.0598 | |
| 94 | I | A | 0.0000 | |
| 95 | E | A | -0.8757 | |
| 96 | D | A | -1.9766 | |
| 97 | G | A | 0.0000 | |
| 98 | A | A | 0.0000 | |
| 99 | F | A | 0.0000 | |
| 100 | L | A | 0.0510 | |
| 101 | G | A | -0.4863 | |
| 102 | Q | A | 0.0000 | |
| 103 | T | A | -0.7926 | |
| 104 | S | A | -1.1279 | |
| 105 | L | A | 0.0000 | |
| 106 | Q | A | -1.0966 | |
| 107 | V | A | -0.5424 | |
| 108 | L | A | 0.0000 | |
| 109 | Q | A | -0.4114 | |
| 110 | L | A | 0.0000 | |
| 111 | G | A | 0.0000 | |
| 112 | Y | A | -0.2321 | |
| 113 | N | A | 0.0000 | |
| 114 | R | A | -1.2308 | |
| 115 | L | A | 0.0000 | |
| 116 | S | A | -0.4899 | |
| 117 | N | A | -0.5885 | |
| 118 | L | A | 0.0000 | |
| 119 | T | A | -0.7810 | |
| 120 | E | A | -1.4277 | |
| 121 | G | A | 0.0000 | |
| 122 | M | A | 0.0000 | |
| 123 | L | A | 0.0000 | |
| 124 | R | A | -1.5951 | |
| 125 | G | A | -0.8439 | |
| 126 | M | A | 0.0000 | |
| 127 | S | A | -1.4836 | |
| 128 | R | A | -2.2249 | |
| 129 | L | A | 0.0000 | |
| 130 | Q | A | -0.6169 | |
| 131 | F | A | 0.0000 | |
| 132 | L | A | 0.0000 | |
| 133 | F | A | 0.0000 | |
| 134 | V | A | 0.0000 | |
| 135 | Q | A | -0.3064 | |
| 136 | H | A | -0.6460 | |
| 137 | N | A | 0.0000 | |
| 138 | L | A | -0.2102 | |
| 139 | I | A | 0.0000 | |
| 140 | E | A | -1.0322 | |
| 141 | V | A | 0.3819 | |
| 142 | V | A | 0.0000 | |
| 143 | T | A | -0.1627 | |
| 144 | P | A | -0.5034 | |
| 145 | T | A | -0.6032 | |
| 146 | A | A | 0.0000 | |
| 147 | F | A | 0.0000 | |
| 148 | S | A | -0.7991 | |
| 149 | E | A | -1.3142 | |
| 150 | C | A | 0.0000 | |
| 151 | P | A | -0.7728 | |
| 152 | S | A | -0.9142 | |
| 153 | L | A | 0.0000 | |
| 154 | I | A | 0.6153 | |
| 155 | S | A | 0.0000 | |
| 156 | I | A | 0.0000 | |
| 157 | D | A | -0.4656 | |
| 158 | L | A | 0.0000 | |
| 159 | S | A | -0.6694 | |
| 160 | S | A | -0.5872 | |
| 161 | N | A | 0.0000 | |
| 162 | R | A | -1.3177 | |
| 163 | L | A | 0.0000 | |
| 164 | S | A | -1.4896 | |
| 165 | R | A | -2.1484 | |
| 166 | L | A | 0.0000 | |
| 167 | D | A | -1.7449 | |
| 168 | G | A | -1.0010 | |
| 169 | A | A | -0.5294 | |
| 170 | T | A | 0.0000 | |
| 171 | F | A | 0.0000 | |
| 172 | A | A | -0.2161 | |
| 173 | S | A | -0.3401 | |
| 174 | L | A | 0.0000 | |
| 175 | A | A | 0.0683 | |
| 176 | S | A | 0.1606 | |
| 177 | L | A | 0.0000 | |
| 178 | M | A | 0.9003 | |
| 179 | V | A | 0.4142 | |
| 180 | C | A | 0.0000 | |
| 181 | E | A | -0.7571 | |
| 182 | L | A | 0.0000 | |
| 183 | A | A | -1.1874 | |
| 184 | G | A | -1.2846 | |
| 185 | N | A | 0.0000 | |
| 186 | P | A | -1.4250 | |
| 187 | F | A | 0.0000 | |
| 188 | N | A | -1.6981 | |
| 189 | C | A | 0.0000 | |
| 190 | E | A | -1.6061 | |
| 191 | C | A | -2.0329 | |
| 192 | D | A | -2.6239 | |
| 193 | L | A | 0.0000 | |
| 194 | F | A | -1.2846 | |
| 195 | G | A | -1.2329 | |
| 196 | F | A | 0.0000 | |
| 197 | L | A | 0.0000 | |
| 198 | A | A | 0.6426 | |
| 199 | W | A | 0.7900 | |
| 200 | L | A | 0.0000 | |
| 201 | V | A | 2.1686 | |
| 202 | V | A | 1.9856 | |
| 203 | F | A | 0.0000 | |
| 204 | N | A | -0.4755 | |
| 205 | N | A | -0.2245 | |
| 206 | V | A | 0.8200 | |
| 207 | T | A | 0.0000 | |
| 208 | K | A | -2.2267 | |
| 209 | N | A | -2.1007 | |
| 210 | Y | A | -1.8257 | |
| 211 | D | A | -2.7899 | |
| 212 | R | A | -2.9601 | |
| 213 | L | A | 0.0000 | |
| 214 | Q | A | -1.4705 | |
| 215 | C | A | 0.0000 | |
| 216 | E | A | -2.1369 | |
| 217 | S | A | -1.9131 | |
| 218 | P | A | -1.9789 | |
| 219 | R | A | -2.9733 | |
| 220 | E | A | -2.7154 | |
| 221 | F | A | -1.5074 | |
| 222 | A | A | -1.6710 | |
| 223 | G | A | -1.1394 | |
| 224 | Y | A | -0.2749 | |
| 225 | P | A | 0.0000 | |
| 226 | L | A | 0.0000 | |
| 227 | L | A | 0.6868 | |
| 228 | V | A | 0.9101 | |
| 229 | P | A | 0.1967 | |
| 230 | R | A | -0.4164 | |
| 231 | P | A | 0.0079 | |
| 232 | Y | A | 0.5442 | |
| 233 | H | A | -0.5044 | |
| 234 | S | A | -0.0726 | |
| 235 | L | A | 0.7138 | |
| 236 | N | A | 0.0000 | |
| 237 | A | A | 0.0000 | |
| 238 | I | A | 0.2795 | |
| 239 | T | A | -0.2970 | |
| 240 | V | A | 0.0000 | |
| 241 | L | A | 0.0000 | |
| 242 | Q | A | -1.9294 | |
| 243 | A | A | -1.3874 | |
| 244 | K | A | -1.8613 | |
| 245 | C | A | 0.0000 | |
| 246 | R | A | -2.9567 | |
| 247 | N | A | -2.5406 | |
| 248 | G | A | -2.2433 | |
| 249 | S | A | -1.2543 | |
| 250 | M | A | -0.5781 | |
| 251 | P | A | -0.9078 | |
| 252 | A | A | -0.4985 | |
| 253 | R | A | -1.4205 | |
| 254 | P | A | -0.4890 | |
| 255 | V | A | 0.7277 | |
| 256 | S | A | -0.2286 | |
| 257 | H | A | -0.7512 | |
| 258 | P | A | -0.5052 | |
| 259 | T | A | -0.3567 | |
| 260 | P | A | 0.1079 | |
| 261 | Y | A | 0.8322 | |
| 262 | S | A | 0.0571 | |
| 263 | T | A | -0.8441 | |
| 264 | D | A | -1.9601 | |
| 265 | A | A | -1.9068 | |
| 266 | Q | A | -2.9777 | |
| 267 | R | A | -3.4290 | |
| 268 | E | A | -3.4274 | |
| 269 | P | A | -2.7291 | |
| 270 | D | A | -3.3993 | |
| 271 | E | A | -3.4209 | |
| 272 | N | A | -2.7633 | |
| 273 | S | A | -0.9908 | |
| 274 | G | A | -0.2431 | |
| 275 | F | A | 1.0021 | |
| 276 | N | A | -0.9764 | |
| 277 | P | A | -1.4949 | |
| 278 | D | A | -2.5828 | |
| 279 | E | A | -1.3157 | |
| 280 | I | A | 1.4441 | |
| 281 | L | A | 2.2628 | |
| 282 | S | A | 1.1127 | |
| 283 | V | A | 1.2991 | |
| 284 | E | A | -1.0223 | |
| 285 | P | A | -0.8319 | |
| 286 | P | A | -0.6573 | |
| 287 | A | A | -0.5372 | |
| 288 | S | A | -0.4031 | |
| 289 | S | A | -0.3863 | |
| 290 | T | A | -0.6058 | |
| 291 | T | A | -1.0207 | |
| 292 | D | A | -1.9263 | |
| 293 | A | A | -1.0101 | |
| 294 | S | A | -0.8191 | |
| 295 | A | A | -0.7050 | |
| 296 | G | A | -0.9172 | |
| 297 | P | A | 0.0000 | |
| 298 | A | A | -0.3518 | |
| 299 | I | A | -0.3144 | |
| 300 | K | A | -1.1536 | |
| 301 | L | A | -0.4754 | |
| 302 | H | A | -1.2689 | |
| 303 | Q | A | -1.5668 | |
| 304 | V | A | -0.8087 | |
| 305 | T | A | -1.2952 | |
| 306 | F | A | -1.5173 | |
| 307 | T | A | -1.8851 | |
| 308 | S | A | -1.8356 | |
| 309 | A | A | 0.0000 | |
| 310 | T | A | -0.5722 | |
| 311 | L | A | 0.0000 | |
| 312 | V | A | 0.0000 | |
| 313 | V | A | 0.0000 | |
| 314 | I | A | -0.9931 | |
| 315 | I | A | 0.0000 | |
| 316 | P | A | -1.2514 | |
| 317 | H | A | -1.5922 | |
| 318 | P | A | -1.4580 | |
| 319 | Y | A | 0.0895 | |
| 320 | S | A | -0.1976 | |
| 321 | K | A | -0.9957 | |
| 322 | M | A | 0.1669 | |
| 323 | Y | A | 0.0000 | |
| 324 | V | A | 0.0000 | |
| 325 | L | A | 0.0000 | |
| 326 | V | A | 0.0000 | |
| 327 | Q | A | -0.0457 | |
| 328 | Y | A | -0.0145 | |
| 329 | N | A | -1.0271 | |
| 330 | N | A | -1.2074 | |
| 331 | S | A | -0.1609 | |
| 332 | Y | A | 1.0806 | |
| 333 | F | A | 0.9702 | |
| 334 | S | A | -0.0221 | |
| 335 | D | A | -1.1188 | |
| 336 | V | A | 0.1432 | |
| 337 | M | A | -0.0176 | |
| 338 | T | A | -0.3771 | |
| 339 | L | A | 0.0000 | |
| 340 | K | A | -2.7365 | |
| 341 | N | A | -3.1436 | |
| 342 | K | A | -3.3575 | |
| 343 | K | A | -2.4762 | |
| 344 | E | A | -0.8870 | |
| 345 | I | A | 1.2572 | |
| 346 | V | A | 0.0000 | |
| 347 | T | A | -0.3321 | |
| 348 | L | A | 0.0000 | |
| 349 | D | A | -2.8432 | |
| 350 | K | A | -2.9924 | |
| 351 | L | A | 0.0000 | |
| 352 | R | A | -3.1703 | |
| 353 | A | A | -2.4168 | |
| 354 | H | A | -2.6325 | |
| 355 | T | A | -2.3740 | |
| 356 | E | A | -2.5837 | |
| 357 | Y | A | -1.3835 | |
| 358 | T | A | -0.3954 | |
| 359 | F | A | 0.0000 | |
| 360 | C | A | 0.0000 | |
| 361 | V | A | 0.0000 | |
| 362 | T | A | 0.0000 | |
| 363 | S | A | 0.0000 | |
| 364 | L | A | -1.5535 | |
| 365 | R | A | -2.9094 | |
| 366 | N | A | -2.8030 | |
| 367 | S | A | -2.2297 | |
| 368 | R | A | -2.9503 | |
| 369 | R | A | -2.0682 | |
| 370 | F | A | -1.0686 | |
| 371 | N | A | -1.2189 | |
| 372 | H | A | -1.1168 | |
| 373 | T | A | -0.4567 | |
| 374 | C | A | 0.1643 | |
| 375 | L | A | 0.3552 | |
| 376 | T | A | -0.2425 | |
| 377 | F | A | 0.0000 | |
| 378 | T | A | -1.8974 | |
| 379 | T | A | 0.0000 | |
| 380 | R | A | -2.6613 | |
| 381 | D | A | -1.9173 | |
| 382 | L | A | 0.5424 | |
| 383 | V | A | 1.2994 | |
| 384 | P | A | 0.3939 | |
| 385 | G | A | -0.2867 | |
| 386 | D | A | -0.6521 | |
| 387 | L | A | 0.8076 | |
| 388 | A | A | 0.0090 | |
| 389 | P | A | -0.2654 | |
| 390 | S | A | -0.2708 | |
| 391 | T | A | -0.5105 | |
| 392 | S | A | -0.4779 | |
| 393 | T | A | -0.2036 | |
| 394 | T | A | 0.2678 | |
| 395 | T | A | 0.4315 | |
| 396 | H | A | 0.3341 | |
| 397 | Y | A | 1.7752 | |
| 398 | I | A | 2.1843 | |
| 399 | M | A | 2.0764 | |
| 400 | T | A | 1.8529 | |
| 401 | I | A | 2.4601 | |
| 402 | L | A | 2.6144 | |
| 403 | G | A | 2.1728 | |
| 404 | C | A | 2.8251 | |
| 405 | L | A | 3.7320 | |
| 406 | F | A | 4.3025 | |
| 407 | G | A | 3.4545 | |
| 408 | M | A | 4.0557 | |
| 409 | V | A | 4.7478 | |
| 410 | I | A | 5.0631 | |
| 411 | V | A | 5.0210 | |
| 412 | L | A | 4.7152 | |
| 413 | G | A | 3.5290 | |
| 414 | A | A | 3.2466 | |
| 415 | V | A | 3.5524 | |
| 416 | Y | A | 2.8602 | |
| 417 | Y | A | 1.7073 | |
| 418 | C | A | 0.6217 | |
| 419 | L | A | -0.2494 | |
| 420 | R | A | -2.2577 | |
| 421 | K | A | -2.5694 | |
| 422 | R | A | -4.0680 | |
| 423 | R | A | -4.8612 | |
| 424 | M | A | -4.2816 | |
| 425 | Q | A | -5.1907 | |
| 426 | E | A | -5.7802 | |
| 427 | E | A | -5.3760 | |
| 428 | K | A | -4.7054 | |
| 429 | Q | A | -4.2726 | |
| 430 | K | A | -4.1260 | |
| 431 | S | A | -2.6952 | |
| 432 | V | A | -1.5654 | |
| 433 | N | A | -2.0849 | |
| 434 | V | A | -0.9154 | |
| 435 | K | A | -1.6718 | |
| 436 | K | A | -1.9964 | |
| 437 | T | A | -0.7267 | |
| 438 | I | A | 0.0510 | |
| 439 | L | A | -0.2187 | |
| 440 | E | A | -1.2581 | |
| 441 | M | A | -0.1693 | |
| 442 | R | A | -0.8876 | |
| 443 | Y | A | 0.1184 | |
| 444 | G | A | -0.6196 | |
| 445 | A | A | -0.8751 | |
| 446 | D | A | -1.3080 | |
| 447 | V | A | -0.0649 | |
| 448 | D | A | -1.4768 | |
| 449 | A | A | -0.9350 | |
| 450 | G | A | -0.0810 | |
| 451 | S | A | 1.1121 | |
| 452 | I | A | 2.4320 | |
| 453 | V | A | 2.1734 | |
| 454 | H | A | 0.1806 | |
| 455 | A | A | -0.0915 | |
| 456 | A | A | -1.0795 | |
| 457 | Q | A | -1.7497 | |
| 458 | K | A | -1.6777 | |
| 459 | L | A | -0.2690 | |
| 460 | G | A | -1.0302 | |
| 461 | E | A | -2.0879 | |
| 462 | P | A | -0.9790 | |
| 463 | P | A | 0.3764 | |
| 464 | V | A | 2.2768 | |
| 465 | L | A | 2.5513 | |
| 466 | P | A | 1.7793 | |
| 467 | V | A | 1.6257 | |
| 468 | A | A | 0.2124 | |
| 469 | R | A | -0.9490 | |
| 470 | M | A | -0.0872 | |
| 471 | S | A | 0.1305 | |
| 472 | S | A | 0.8121 | |
| 473 | I | A | 1.6782 | |
| 474 | P | A | 0.9036 | |
| 475 | S | A | 0.9785 | |
| 476 | M | A | 1.6357 | |
| 477 | V | A | 1.5680 | |
| 478 | G | A | -0.4125 | |
| 479 | E | A | -2.2762 | |
| 480 | K | A | -2.1347 | |
| 481 | L | A | 0.2098 | |
| 482 | P | A | 0.2205 | |
| 483 | A | A | -0.2027 | |
| 484 | S | A | -1.1941 | |
| 485 | K | A | -1.6735 | |
| 486 | G | A | -0.8370 | |
| 487 | L | A | 0.0254 | |
| 488 | E | A | -1.2485 | |
| 489 | A | A | -0.4796 | |
| 490 | G | A | -0.3595 | |
| 491 | L | A | 0.4329 | |
| 492 | D | A | -1.2391 | |
| 493 | T | A | -1.0987 | |
| 494 | P | A | -1.1374 | |
| 495 | K | A | -0.9646 | |
| 496 | V | A | 0.9083 | |
| 497 | A | A | 0.1963 | |
| 498 | T | A | -0.5805 | |
| 499 | K | A | -2.2150 | |
| 500 | G | A | -1.6920 | |
| 501 | N | A | -0.7997 | |
| 502 | Y | A | 1.0833 | |
| 503 | I | A | 1.7699 | |
| 504 | E | A | -0.0035 | |
| 505 | V | A | 0.3999 | |
| 506 | R | A | -1.4752 | |
| 507 | T | A | -0.9342 | |
| 508 | G | A | -0.8451 | |
| 509 | A | A | -0.2898 | |
| 510 | A | A | -0.6768 | |
| 511 | G | A | -1.3205 | |
| 512 | D | A | -1.7754 | |
| 513 | S | A | -0.5829 | |
| 514 | L | A | 0.6276 | |
| 515 | A | A | -0.3710 | |
| 516 | R | A | -1.9996 | |
| 517 | P | A | -2.2854 | |
| 518 | E | A | -3.6493 | |
| 519 | E | A | -3.5294 | |
| 520 | E | A | -2.5625 | |
| 521 | L | A | -0.3276 | |
| 522 | P | A | -0.2643 | |
| 523 | E | A | -1.1356 | |
| 524 | I | A | -0.2870 | |
| 525 | E | A | -2.1986 | |
| 526 | N | A | -2.6132 | |
| 527 | G | A | -1.9949 | |
| 528 | Q | A | -2.5571 | |
| 529 | G | A | -1.6158 | |
| 530 | S | A | -0.9296 | |
| 531 | A | A | -0.4347 | |
| 532 | A | A | -0.5455 | |
| 533 | E | A | -1.1071 | |
| 534 | I | A | 1.0858 | |
| 535 | S | A | -0.1041 | |
| 536 | T | A | -0.8101 | |
| 537 | I | A | -0.0586 | |
| 538 | A | A | -0.9151 | |
| 539 | K | A | -2.8890 | |
| 540 | E | A | -3.0079 | |
| 541 | V | A | -1.6745 | |
| 542 | D | A | -3.0648 | |
| 543 | K | A | -2.6915 | |
| 544 | V | A | -0.6051 | |
| 545 | N | A | -1.8045 | |
| 546 | Q | A | -1.7585 | |
| 547 | I | A | 0.5379 | |
| 548 | I | A | 0.5831 | |
| 549 | N | A | -1.1685 | |
| 550 | N | A | -1.4858 | |
| 551 | C | A | 0.0625 | |
| 552 | I | A | 0.2150 | |
| 553 | D | A | -1.8059 | |
| 554 | A | A | -0.8638 | |
| 555 | L | A | -0.3400 | |
| 556 | K | A | -1.5803 | |
| 557 | L | A | -0.2254 | |
| 558 | D | A | -1.3511 | |
| 559 | S | A | -0.4799 | |
| 560 | A | A | 0.3845 | |
| 561 | S | A | 0.6194 | |
| 562 | F | A | 2.1438 | |
| 563 | L | A | 2.1048 | |
| 564 | G | A | 0.2921 | |
| 565 | G | A | -0.4885 | |
| 566 | G | A | -1.1214 | |
| 567 | G | A | -1.1661 | |
| 568 | G | A | -1.1078 | |
| 569 | G | A | -1.2206 | |
| 570 | G | A | -1.2242 | |
| 571 | G | A | -1.3517 | |
| 572 | G | A | -1.5089 | |
| 573 | G | A | -1.7000 | |
| 574 | D | A | -2.6621 | |
| 575 | S | A | -1.7395 | |
| 576 | D | A | -1.4447 | |
| 577 | L | A | 1.0162 | |
| 578 | A | A | 0.8988 | |
| 579 | F | A | 1.4740 | |
| 580 | E | A | -0.8330 | |
| 581 | C | A | -0.3393 | |
| 582 | Q | A | -0.8924 | |
| 583 | S | A | -0.0868 | |
| 584 | L | A | 1.0843 | |
| 585 | P | A | 0.4798 | |
| 586 | A | A | 0.1941 | |
| 587 | A | A | -0.0935 | |
| 588 | P | A | -0.1701 | |
| 589 | A | A | -0.0654 | |
| 590 | A | A | -0.1138 | |
| 591 | S | A | -0.2608 | |
| 592 | S | A | -0.2566 | |
| 593 | A | A | -0.0931 | |
| 594 | A | A | -0.0570 | |
| 595 | T | A | -0.2322 | |
| 596 | P | A | -0.4849 | |
| 597 | G | A | -0.2512 | |
| 598 | A | A | 0.1183 | |
| 599 | L | A | 0.1929 | |
| 600 | E | A | -2.1346 | |
| 601 | R | A | -2.6907 | |
| 602 | P | A | -1.2607 | |
| 603 | S | A | 0.6407 | |
| 604 | F | A | 2.5587 | |
| 605 | L | A | 2.3518 | |
| 606 | S | A | 0.8835 | |
| 607 | P | A | 0.1547 | |
| 608 | P | A | -0.1479 | |
| 609 | Y | A | -0.0962 | |
| 610 | K | A | -2.0452 | |
| 611 | E | A | -2.4816 | |
| 612 | S | A | -1.7504 | |
| 613 | S | A | -1.3810 | |
| 614 | H | A | -1.6964 | |
| 615 | H | A | -1.3070 | |
| 616 | P | A | -0.4858 | |
| 617 | L | A | 0.1332 | |
| 618 | Q | A | -1.6298 | |
| 619 | R | A | -2.3385 | |
| 620 | Q | A | -1.4805 | |
| 621 | L | A | 0.1618 | |
| 622 | S | A | -0.1064 | |
| 623 | A | A | -0.7050 | |
| 624 | D | A | -1.5982 | |
| 625 | A | A | -0.5252 | |
| 626 | A | A | 0.6527 | |
| 627 | V | A | 1.3565 | |
| 628 | S | A | -0.7304 | |
| 629 | R | A | -2.5424 | |
| 630 | K | A | -2.6207 | |
| 631 | T | A | -0.8798 | |
| 632 | C | A | 0.5877 | |
| 633 | S | A | 0.9243 | |
| 634 | V | A | 1.6746 | |
| 635 | S | A | 0.4414 | |
| 636 | S | A | -0.1488 | |
| 637 | S | A | -0.6356 | |
| 638 | G | A | -0.2991 | |
| 639 | S | A | 0.1066 | |
| 640 | I | A | 0.9541 | |
| 641 | K | A | -0.8661 | |
| 642 | S | A | -0.7987 | |
| 643 | A | A | -0.8677 | |
| 644 | K | A | -0.2740 | |
| 645 | V | A | 1.7612 | |
| 646 | F | A | 2.6461 | |
| 647 | S | A | 1.4815 | |
| 648 | L | A | 1.3338 | |
| 649 | D | A | -0.2691 | |
| 650 | V | A | 0.6412 | |
| 651 | P | A | -0.7186 | |
| 652 | D | A | -2.0372 | |
| 653 | H | A | -2.0617 | |
| 654 | P | A | -1.2878 | |
| 655 | T | A | -0.5550 | |
| 656 | P | A | -0.4682 | |
| 657 | T | A | -0.1002 | |
| 658 | G | A | 0.2874 | |
| 659 | L | A | 0.9953 | |
| 660 | A | A | -0.1462 | |
| 661 | K | A | -1.8786 | |
| 662 | S | A | -2.0519 | |
| 663 | D | A | -2.7674 | |
| 664 | S | A | -1.8627 | |
| 665 | K | A | -1.2049 | |
| 666 | Y | A | 1.1327 | |
| 667 | I | A | 1.0120 | |
| 668 | E | A | -1.2948 | |
| 669 | K | A | -2.4203 | |
| 670 | G | A | -1.7966 | |
| 671 | S | A | -0.6258 | |
| 672 | P | A | 0.0450 | |
| 673 | L | A | 0.7306 | |
| 674 | N | A | -0.7376 | |
| 675 | S | A | -0.3529 | |
| 676 | P | A | -0.2502 | |
| 677 | L | A | 0.0838 | |
| 678 | D | A | -1.6879 | |
| 679 | R | A | -1.6382 | |
| 680 | L | A | 0.3070 | |
| 681 | P | A | 1.1497 | |
| 682 | L | A | 2.6011 | |
| 683 | V | A | 2.4221 | |
| 684 | P | A | 0.7671 | |
| 685 | T | A | -0.1606 | |
| 686 | G | A | -0.7034 | |
| 687 | S | A | -0.6571 | |
| 688 | S | A | -0.6918 | |
| 689 | G | A | -0.7751 | |
| 690 | S | A | -0.7204 | |
| 691 | S | A | -0.7744 | |
| 692 | G | A | -0.9521 | |
| 693 | G | A | -1.0980 | |
| 694 | G | A | -1.1511 | |
| 695 | G | A | -0.5487 | |
| 696 | G | A | 0.0878 | |
| 697 | I | A | 0.9716 | |
| 698 | H | A | -0.3610 | |
| 699 | H | A | -0.7399 | |
| 700 | L | A | 0.3502 | |
| 701 | E | A | -0.7955 | |
| 702 | V | A | 0.3441 | |
| 703 | K | A | -1.3692 | |
| 704 | P | A | -0.3933 | |
| 705 | A | A | 0.0365 | |
| 706 | Y | A | 0.9453 | |
| 707 | H | A | -0.0088 | |
| 708 | C | A | 0.0455 | |
| 709 | S | A | -1.1488 | |
| 710 | E | A | -2.6322 | |
| 711 | H | A | -3.0998 | |
| 712 | R | A | -3.2482 | |
| 713 | H | A | -1.8699 | |
| 714 | S | A | -0.3822 | |
| 715 | F | A | 1.6732 | |
| 716 | P | A | 1.1262 | |
| 717 | A | A | 1.5753 | |
| 718 | L | A | 2.5035 | |
| 719 | Y | A | 2.0857 | |
| 720 | Y | A | 0.9826 | |
| 721 | E | A | -1.6659 | |
| 722 | E | A | -2.6919 | |
| 723 | G | A | -2.0467 | |
| 724 | A | A | -1.7733 | |
| 725 | D | A | -1.9017 | |
| 726 | S | A | -0.3657 | |
| 727 | L | A | 0.3610 | |
| 728 | S | A | -0.7413 | |
| 729 | Q | A | -1.7167 | |
| 730 | R | A | -1.4802 | |
| 731 | V | A | 0.8617 | |
| 732 | S | A | 1.6067 | |
| 733 | F | A | 2.6213 | |
| 734 | L | A | 1.6299 | |
| 735 | K | A | -0.3407 | |
| 736 | P | A | -0.0023 | |
| 737 | L | A | 0.5764 | |
| 738 | T | A | -0.4551 | |
| 739 | R | A | -1.9613 | |
| 740 | S | A | -2.1473 | |
| 741 | K | A | -3.4571 | |
| 742 | R | A | -3.7704 | |
| 743 | D | A | -3.3229 | |
| 744 | S | A | -1.2073 | |
| 745 | T | A | 0.1638 | |
| 746 | Y | A | 0.8775 | |
| 747 | S | A | 0.0484 | |
| 748 | Q | A | -0.3444 | |
| 749 | L | A | 0.7750 | |
| 750 | S | A | -0.1345 | |
| 751 | P | A | -1.1371 | |
| 752 | R | A | -2.2006 | |
| 753 | H | A | -0.9783 | |
| 754 | Y | A | 0.9511 | |
| 755 | Y | A | 1.5410 | |
| 756 | S | A | 0.7044 | |
| 757 | G | A | 0.4490 | |
| 758 | Y | A | 0.8988 | |
| 759 | S | A | 0.1198 | |
| 760 | S | A | -0.5193 | |
| 761 | S | A | -0.7484 | |
| 762 | P | A | -0.9912 | |
| 763 | E | A | -1.4800 | |
| 764 | Y | A | -0.0662 | |
| 765 | S | A | -0.8326 | |
| 766 | S | A | -1.3083 | |
| 767 | E | A | -2.2685 | |
| 768 | S | A | -1.7335 | |
| 769 | T | A | -1.1887 | |
| 770 | H | A | -1.9931 | |
| 771 | K | A | -2.4496 | |
| 772 | I | A | -1.0530 | |
| 773 | W | A | -1.1007 | |
| 774 | E | A | -2.9225 | |
| 775 | R | A | -2.8329 | |
| 776 | F | A | -1.4486 | |
| 777 | R | A | -2.3196 | |
| 778 | P | A | -1.1839 | |
| 779 | Y | A | -0.3264 | |
| 780 | K | A | -2.4537 | |
| 781 | K | A | -3.6330 | |
| 782 | H | A | -3.8707 | |
| 783 | H | A | -3.4900 | |
| 784 | R | A | -3.1901 | |
| 785 | E | A | -2.5687 | |
| 786 | E | A | -2.0139 | |
| 787 | V | A | 0.7925 | |
| 788 | Y | A | 1.1275 | |
| 789 | M | A | 0.2040 | |
| 790 | A | A | 0.3110 | |
| 791 | A | A | 0.3661 | |
| 792 | G | A | -0.3882 | |
| 793 | H | A | -1.3405 | |
| 794 | A | A | -1.2935 | |
| 795 | L | A | -1.5318 | |
| 796 | R | A | -2.6481 | |
| 797 | K | A | -2.5917 | |
| 798 | K | A | -1.9194 | |
| 799 | V | A | -1.5312 | |
| 800 | Q | A | -1.4422 | |
| 801 | F | A | 0.0215 | |
| 802 | A | A | -1.7616 | |
| 803 | K | A | -3.0873 | |
| 804 | D | A | -3.7718 | |
| 805 | E | A | -4.1565 | |
| 806 | D | A | -3.3368 | |
| 807 | L | A | -2.6700 | |
| 808 | H | A | -3.1906 | |
| 809 | D | A | -3.2953 | |
| 810 | I | A | 0.0000 | |
| 811 | L | A | -1.3568 | |
| 812 | D | A | -2.4294 | |
| 813 | Y | A | -0.4827 | |
| 814 | W | A | -0.7888 | |
| 815 | K | A | -2.1677 | |
| 816 | G | A | -1.3778 | |
| 817 | V | A | -1.0941 | |
| 818 | S | A | -1.5626 | |
| 819 | A | A | -1.4921 | |
| 820 | Q | A | -2.0457 | |
| 821 | Q | A | -2.0936 | |
| 822 | K | A | -1.8698 | |
| 823 | L | A | 0.0230 |
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 | -0.3823 | 7.5368 | View | CSV | PDB |
| 4.5 | -0.4577 | 7.5368 | View | CSV | PDB |
| 5.0 | -0.5487 | 7.5368 | View | CSV | PDB |
| 5.5 | -0.6358 | 7.5368 | View | CSV | PDB |
| 6.0 | -0.6998 | 7.5368 | View | CSV | PDB |
| 6.5 | -0.7307 | 7.5368 | View | CSV | PDB |
| 7.0 | -0.7329 | 7.5368 | View | CSV | PDB |
| 7.5 | -0.718 | 7.5368 | View | CSV | PDB |
| 8.0 | -0.6942 | 7.5368 | View | CSV | PDB |
| 8.5 | -0.6625 | 7.5368 | View | CSV | PDB |
| 9.0 | -0.6203 | 7.5368 | 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