| Chain sequence(s) | MNYQQQLANSAAIRAEIQRFESVHPNIYSIYELLERVEEPVLQNQIREHVIAIEDAFVNSQEWTLSRSVPELKVGIVGNLASGKSALVHRYLTGTYVQEESPEDMDAGGRFKKEIVVDGQSYLLLIRDEGGPPEAQFAMWVDAVIFVFSLEDEISFQTVYHYYSRMANYRNTSEIPLVLVGTQDAISSTNPRVIDDVRARKLSNDLKRCTYYETCATYGLNVERVFQDVAQKIVATRKKQQLSIGPCKSLPNSPSHSSVCSAQVSAVHISQTSNGGGSLSDYSSSVPSTPSTSQKELRIDVPPTANTPTPVRKQSKRRSNLFTSRKGSDPDKEKKGLESRADSIGSGRAIPIKQGMLLKRSGKSLNKEWKKKYVTLCDNGVLTYHPSLHDYMQNVHGKEIDLLRTTVKVPGKRPPRATSACAPISSPKTNGLAKDMSSLHISPNSGNVTSASGSQMASGISLVSFNSRPDGMHQRSYSVSSADQWSDATVIANSAISSDTGLGDSVCSSPSISSSTSPKLDPPPSPHANRKKHRRKKSTSNFKADGLTGTAEAKRKAWKLNRVGSLRNIYSSSSTNTEEQEENLEFIIVSLTGQTWHFEATTYEERDAWVQAIESQILASLQSCESSKNKSRLTSQSEAMALQSIRNMRGNSHCVDCDTQNPNWASLNLGALMCIECSGIHRNLGTHLSRVRSLDLDDWPMELIKVMSSIGNELANSVWEEGSQGRTKPSLDSTREEKERWIRAKYEQKLFLAPLPCTEFSLGQQLLHATAEEDLRTVILLLAHGSRDEVNETCGEGDGRTALHLACRKGNVVLVQLLIWYGVDVMARDAHGNTALAYARQASSQECIDVLLQYGCPDERFVLMATPNLSRKNNSRNNSSGRAPSVI 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] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:15:09)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/81bde2bc5ff126/tmp/folded.pdb (00:15:09)
[INFO] Main: Simulation completed successfully. (00:31:55)
|
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 | 0.2642 | |
| 2 | N | A | -0.7004 | |
| 3 | Y | A | 0.3115 | |
| 4 | Q | A | -0.6778 | |
| 5 | Q | A | -0.7893 | |
| 6 | Q | A | -0.2574 | |
| 7 | L | A | 0.3462 | |
| 8 | A | A | -0.0459 | |
| 9 | N | A | 0.0000 | |
| 10 | S | A | 0.0000 | |
| 11 | A | A | -0.3898 | |
| 12 | A | A | -0.2660 | |
| 13 | I | A | 0.0000 | |
| 14 | R | A | -2.3455 | |
| 15 | A | A | -1.5767 | |
| 16 | E | A | 0.0000 | |
| 17 | I | A | -1.9390 | |
| 18 | Q | A | -2.7369 | |
| 19 | R | A | -2.4329 | |
| 20 | F | A | 0.0000 | |
| 21 | E | A | -2.5010 | |
| 22 | S | A | -1.7208 | |
| 23 | V | A | -0.8046 | |
| 24 | H | A | -0.7173 | |
| 25 | P | A | -0.5590 | |
| 26 | N | A | -1.0611 | |
| 27 | I | A | 0.0000 | |
| 28 | Y | A | 0.7609 | |
| 29 | S | A | 0.0938 | |
| 30 | I | A | 0.4319 | |
| 31 | Y | A | 0.0000 | |
| 32 | E | A | -1.6225 | |
| 33 | L | A | -0.0347 | |
| 34 | L | A | 0.0000 | |
| 35 | E | A | -3.1298 | |
| 36 | R | A | -3.0071 | |
| 37 | V | A | -2.0727 | |
| 38 | E | A | -2.7030 | |
| 39 | E | A | -1.6930 | |
| 40 | P | A | -0.7331 | |
| 41 | V | A | 0.9155 | |
| 42 | L | A | 0.3098 | |
| 43 | Q | A | -1.4625 | |
| 44 | N | A | -1.7792 | |
| 45 | Q | A | -1.7205 | |
| 46 | I | A | -0.8874 | |
| 47 | R | A | -1.5529 | |
| 48 | E | A | -2.5379 | |
| 49 | H | A | -1.7662 | |
| 50 | V | A | 0.0000 | |
| 51 | I | A | -0.2379 | |
| 52 | A | A | -0.0154 | |
| 53 | I | A | 0.9385 | |
| 54 | E | A | 0.2088 | |
| 55 | D | A | -0.0685 | |
| 56 | A | A | 0.1979 | |
| 57 | F | A | 0.4322 | |
| 58 | V | A | 0.1117 | |
| 59 | N | A | -0.5935 | |
| 60 | S | A | -0.9975 | |
| 61 | Q | A | -1.9522 | |
| 62 | E | A | -1.9801 | |
| 63 | W | A | 0.0727 | |
| 64 | T | A | -0.5057 | |
| 65 | L | A | -0.2188 | |
| 66 | S | A | -1.0736 | |
| 67 | R | A | -2.2293 | |
| 68 | S | A | -1.1539 | |
| 69 | V | A | -0.6082 | |
| 70 | P | A | -0.7438 | |
| 71 | E | A | -1.1448 | |
| 72 | L | A | 0.0000 | |
| 73 | K | A | -0.7987 | |
| 74 | V | A | 0.0000 | |
| 75 | G | A | 0.0000 | |
| 76 | I | A | 0.0000 | |
| 77 | V | A | 0.0000 | |
| 78 | G | A | 0.0000 | |
| 79 | N | A | 0.3134 | |
| 80 | L | A | 0.6671 | |
| 81 | A | A | 0.5507 | |
| 82 | S | A | 0.0000 | |
| 83 | G | A | -0.2518 | |
| 84 | K | A | 0.0000 | |
| 85 | S | A | 0.0000 | |
| 86 | A | A | -0.5024 | |
| 87 | L | A | 0.0000 | |
| 88 | V | A | 0.0000 | |
| 89 | H | A | -0.1076 | |
| 90 | R | A | -0.2808 | |
| 91 | Y | A | 0.0000 | |
| 92 | L | A | -0.1898 | |
| 93 | T | A | -0.0690 | |
| 94 | G | A | -0.5109 | |
| 95 | T | A | 0.2327 | |
| 96 | Y | A | 0.2933 | |
| 97 | V | A | -0.0640 | |
| 98 | Q | A | -1.6791 | |
| 99 | E | A | -2.4386 | |
| 100 | E | A | -1.7872 | |
| 101 | S | A | -1.2637 | |
| 102 | P | A | -1.2293 | |
| 103 | E | A | -1.2391 | |
| 104 | D | A | -1.2164 | |
| 105 | M | A | -0.9811 | |
| 106 | D | A | -1.9550 | |
| 107 | A | A | -1.2021 | |
| 108 | G | A | -0.8727 | |
| 109 | G | A | -0.5754 | |
| 110 | R | A | -0.3042 | |
| 111 | F | A | -0.0895 | |
| 112 | K | A | 0.0000 | |
| 113 | K | A | -0.7444 | |
| 114 | E | A | -0.5718 | |
| 115 | I | A | 0.0000 | |
| 116 | V | A | 0.6737 | |
| 117 | V | A | 0.0000 | |
| 118 | D | A | -1.9228 | |
| 119 | G | A | -0.9038 | |
| 120 | Q | A | -0.5411 | |
| 121 | S | A | 0.0000 | |
| 122 | Y | A | -0.0270 | |
| 123 | L | A | 0.0000 | |
| 124 | L | A | 0.0000 | |
| 125 | L | A | 0.0000 | |
| 126 | I | A | 0.0000 | |
| 127 | R | A | -0.3559 | |
| 128 | D | A | 0.0000 | |
| 129 | E | A | -0.8067 | |
| 130 | G | A | -0.5170 | |
| 131 | G | A | -0.7979 | |
| 132 | P | A | -0.9896 | |
| 133 | P | A | 0.0000 | |
| 134 | E | A | -2.1991 | |
| 135 | A | A | -1.2841 | |
| 136 | Q | A | -1.3048 | |
| 137 | F | A | 0.0000 | |
| 138 | A | A | 0.0000 | |
| 139 | M | A | 0.3044 | |
| 140 | W | A | -0.0774 | |
| 141 | V | A | 0.0000 | |
| 142 | D | A | -0.7679 | |
| 143 | A | A | 0.0000 | |
| 144 | V | A | 0.0000 | |
| 145 | I | A | 0.0000 | |
| 146 | F | A | 0.0000 | |
| 147 | V | A | 0.0000 | |
| 148 | F | A | 0.0000 | |
| 149 | S | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | E | A | -0.3016 | |
| 152 | D | A | -0.0144 | |
| 153 | E | A | 0.1763 | |
| 154 | I | A | 1.2824 | |
| 155 | S | A | 0.0000 | |
| 156 | F | A | 0.0000 | |
| 157 | Q | A | -0.4898 | |
| 158 | T | A | -0.1641 | |
| 159 | V | A | 0.0000 | |
| 160 | Y | A | -0.4463 | |
| 161 | H | A | -1.0209 | |
| 162 | Y | A | 0.0000 | |
| 163 | Y | A | -0.3643 | |
| 164 | S | A | -0.7359 | |
| 165 | R | A | -1.4395 | |
| 166 | M | A | 0.0000 | |
| 167 | A | A | -1.1909 | |
| 168 | N | A | -1.7157 | |
| 169 | Y | A | -0.9521 | |
| 170 | R | A | -1.2180 | |
| 171 | N | A | -1.9021 | |
| 172 | T | A | 0.0000 | |
| 173 | S | A | -1.7705 | |
| 174 | E | A | -2.5420 | |
| 175 | I | A | 0.0000 | |
| 176 | P | A | -0.9389 | |
| 177 | L | A | 0.0000 | |
| 178 | V | A | 0.0000 | |
| 179 | L | A | 0.0000 | |
| 180 | V | A | 0.0000 | |
| 181 | G | A | 0.0000 | |
| 182 | T | A | 0.0000 | |
| 183 | Q | A | -0.3538 | |
| 184 | D | A | -0.1650 | |
| 185 | A | A | -0.3978 | |
| 186 | I | A | 0.0104 | |
| 187 | S | A | -0.4543 | |
| 188 | S | A | -0.5225 | |
| 189 | T | A | -0.4962 | |
| 190 | N | A | -0.8177 | |
| 191 | P | A | -0.6287 | |
| 192 | R | A | -0.6707 | |
| 193 | V | A | 0.2203 | |
| 194 | I | A | 0.0000 | |
| 195 | D | A | -0.9312 | |
| 196 | D | A | -0.9678 | |
| 197 | V | A | -0.1397 | |
| 198 | R | A | -1.1957 | |
| 199 | A | A | 0.0000 | |
| 200 | R | A | -3.1363 | |
| 201 | K | A | -3.3441 | |
| 202 | L | A | 0.0000 | |
| 203 | S | A | 0.0000 | |
| 204 | N | A | -4.0644 | |
| 205 | D | A | -3.7628 | |
| 206 | L | A | 0.0000 | |
| 207 | K | A | -3.2765 | |
| 208 | R | A | -3.8550 | |
| 209 | C | A | -1.9223 | |
| 210 | T | A | -0.8461 | |
| 211 | Y | A | -0.7308 | |
| 212 | Y | A | -0.2175 | |
| 213 | E | A | -0.1435 | |
| 214 | T | A | 0.0000 | |
| 215 | C | A | 0.0000 | |
| 216 | A | A | 0.0000 | |
| 217 | T | A | 0.5602 | |
| 218 | Y | A | 1.2845 | |
| 219 | G | A | 0.0940 | |
| 220 | L | A | 0.0675 | |
| 221 | N | A | -1.0543 | |
| 222 | V | A | 0.0000 | |
| 223 | E | A | -2.8880 | |
| 224 | R | A | -2.9075 | |
| 225 | V | A | 0.0000 | |
| 226 | F | A | 0.0000 | |
| 227 | Q | A | -1.8120 | |
| 228 | D | A | -1.7158 | |
| 229 | V | A | 0.0000 | |
| 230 | A | A | 0.0000 | |
| 231 | Q | A | -1.5387 | |
| 232 | K | A | -1.3202 | |
| 233 | I | A | 0.0000 | |
| 234 | V | A | 0.0000 | |
| 235 | A | A | -1.8785 | |
| 236 | T | A | -2.4752 | |
| 237 | R | A | -2.7758 | |
| 238 | K | A | -3.0475 | |
| 239 | K | A | -2.8502 | |
| 240 | Q | A | -2.6250 | |
| 241 | Q | A | -1.7783 | |
| 242 | L | A | -0.0491 | |
| 243 | S | A | -0.1162 | |
| 244 | I | A | 1.3666 | |
| 245 | G | A | 0.4678 | |
| 246 | P | A | -0.0722 | |
| 247 | C | A | -0.0953 | |
| 248 | K | A | -1.2584 | |
| 249 | S | A | -0.2301 | |
| 250 | L | A | 0.6535 | |
| 251 | P | A | -0.0628 | |
| 252 | N | A | -1.2114 | |
| 253 | S | A | -0.9371 | |
| 254 | P | A | -0.9582 | |
| 255 | S | A | -0.9287 | |
| 256 | H | A | -1.2936 | |
| 257 | S | A | -0.3367 | |
| 258 | S | A | 0.4762 | |
| 259 | V | A | 1.9277 | |
| 260 | C | A | 1.4402 | |
| 261 | S | A | 0.2958 | |
| 262 | A | A | -0.1216 | |
| 263 | Q | A | -0.4048 | |
| 264 | V | A | 1.1152 | |
| 265 | S | A | 0.7018 | |
| 266 | A | A | 1.0288 | |
| 267 | V | A | 1.7436 | |
| 268 | H | A | 0.7726 | |
| 269 | I | A | 1.6266 | |
| 270 | S | A | -0.0501 | |
| 271 | Q | A | -0.9961 | |
| 272 | T | A | -1.0707 | |
| 273 | S | A | -1.2007 | |
| 274 | N | A | -1.7702 | |
| 275 | G | A | -1.6203 | |
| 276 | G | A | -1.3253 | |
| 277 | G | A | -0.5857 | |
| 278 | S | A | 0.0611 | |
| 279 | L | A | 0.8230 | |
| 280 | S | A | -0.1560 | |
| 281 | D | A | -0.9491 | |
| 282 | Y | A | 0.2195 | |
| 283 | S | A | 0.0881 | |
| 284 | S | A | 0.2223 | |
| 285 | S | A | 0.5379 | |
| 286 | V | A | 1.4027 | |
| 287 | P | A | 0.5986 | |
| 288 | S | A | -0.0537 | |
| 289 | T | A | -0.4152 | |
| 290 | P | A | -0.4894 | |
| 291 | S | A | -0.4640 | |
| 292 | T | A | -0.7977 | |
| 293 | S | A | -1.2785 | |
| 294 | Q | A | -2.6252 | |
| 295 | K | A | -3.0007 | |
| 296 | E | A | -2.6249 | |
| 297 | L | A | -0.2248 | |
| 298 | R | A | -0.8609 | |
| 299 | I | A | 0.9305 | |
| 300 | D | A | -0.3743 | |
| 301 | V | A | 1.1376 | |
| 302 | P | A | 0.0505 | |
| 303 | P | A | -0.0131 | |
| 304 | T | A | -0.5025 | |
| 305 | A | A | -0.6796 | |
| 306 | N | A | -1.3518 | |
| 307 | T | A | -0.8489 | |
| 308 | P | A | -0.6717 | |
| 309 | T | A | -0.1765 | |
| 310 | P | A | -0.1298 | |
| 311 | V | A | 0.2140 | |
| 312 | R | A | -1.9628 | |
| 313 | K | A | -3.1036 | |
| 314 | Q | A | -2.9691 | |
| 315 | S | A | -2.5080 | |
| 316 | K | A | -3.6521 | |
| 317 | R | A | -3.7738 | |
| 318 | R | A | -3.6378 | |
| 319 | S | A | -2.1325 | |
| 320 | N | A | -0.5166 | |
| 321 | L | A | 1.7012 | |
| 322 | F | A | 2.3273 | |
| 323 | T | A | 0.7506 | |
| 324 | S | A | -1.0634 | |
| 325 | R | A | -2.8938 | |
| 326 | K | A | -2.9137 | |
| 327 | G | A | -2.1747 | |
| 328 | S | A | -1.7830 | |
| 329 | D | A | -2.4651 | |
| 330 | P | A | -2.3874 | |
| 331 | D | A | -3.4468 | |
| 332 | K | A | -3.8617 | |
| 333 | E | A | -4.2273 | |
| 334 | K | A | -3.7407 | |
| 335 | K | A | -3.0390 | |
| 336 | G | A | -1.5037 | |
| 337 | L | A | -0.4314 | |
| 338 | E | A | -1.9675 | |
| 339 | S | A | -1.8515 | |
| 340 | R | A | -2.6444 | |
| 341 | A | A | -1.7289 | |
| 342 | D | A | -1.8595 | |
| 343 | S | A | -0.4833 | |
| 344 | I | A | 1.1286 | |
| 345 | G | A | -0.2876 | |
| 346 | S | A | -0.6923 | |
| 347 | G | A | -1.0832 | |
| 348 | R | A | -1.8991 | |
| 349 | A | A | -0.4554 | |
| 350 | I | A | 1.2220 | |
| 351 | P | A | 0.6471 | |
| 352 | I | A | 1.1097 | |
| 353 | K | A | -0.1134 | |
| 354 | Q | A | -0.5508 | |
| 355 | G | A | -0.2656 | |
| 356 | M | A | -0.2374 | |
| 357 | L | A | 0.0000 | |
| 358 | L | A | -1.3993 | |
| 359 | K | A | -1.7952 | |
| 360 | R | A | -2.5829 | |
| 361 | S | A | -2.3668 | |
| 362 | G | A | -2.1467 | |
| 363 | K | A | -2.4584 | |
| 364 | S | A | -1.3209 | |
| 365 | L | A | -0.2929 | |
| 366 | N | A | -2.4183 | |
| 367 | K | A | -3.4195 | |
| 368 | E | A | -3.2454 | |
| 369 | W | A | -2.3381 | |
| 370 | K | A | -2.8436 | |
| 371 | K | A | -2.3885 | |
| 372 | K | A | -1.2102 | |
| 373 | Y | A | -0.3342 | |
| 374 | V | A | 0.0000 | |
| 375 | T | A | 0.0000 | |
| 376 | L | A | 0.0000 | |
| 377 | C | A | 0.0000 | |
| 378 | D | A | -0.7546 | |
| 379 | N | A | -1.5405 | |
| 380 | G | A | 0.0000 | |
| 381 | V | A | -1.5197 | |
| 382 | L | A | 0.0000 | |
| 383 | T | A | -1.5291 | |
| 384 | Y | A | 0.0000 | |
| 385 | H | A | 0.0000 | |
| 386 | P | A | -1.1375 | |
| 387 | S | A | -0.3994 | |
| 388 | L | A | 0.1017 | |
| 389 | H | A | -0.8102 | |
| 390 | D | A | -1.0243 | |
| 391 | Y | A | -0.5426 | |
| 392 | M | A | 0.0001 | |
| 393 | Q | A | -1.4480 | |
| 394 | N | A | -1.5704 | |
| 395 | V | A | -1.0727 | |
| 396 | H | A | -1.6300 | |
| 397 | G | A | -2.1485 | |
| 398 | K | A | -2.5806 | |
| 399 | E | A | -2.9542 | |
| 400 | I | A | 0.0000 | |
| 401 | D | A | -2.5245 | |
| 402 | L | A | 0.0000 | |
| 403 | L | A | -0.3773 | |
| 404 | R | A | -1.1279 | |
| 405 | T | A | -0.7305 | |
| 406 | T | A | -0.3684 | |
| 407 | V | A | -0.7853 | |
| 408 | K | A | -2.0104 | |
| 409 | V | A | -1.5421 | |
| 410 | P | A | -1.4573 | |
| 411 | G | A | -1.9879 | |
| 412 | K | A | -3.1552 | |
| 413 | R | A | -3.3640 | |
| 414 | P | A | -2.3557 | |
| 415 | P | A | -1.9083 | |
| 416 | R | A | -2.2872 | |
| 417 | A | A | -1.0123 | |
| 418 | T | A | -0.5454 | |
| 419 | S | A | -0.2123 | |
| 420 | A | A | 0.2817 | |
| 421 | C | A | 0.9205 | |
| 422 | A | A | 0.7649 | |
| 423 | P | A | 0.8559 | |
| 424 | I | A | 1.8446 | |
| 425 | S | A | 0.3709 | |
| 426 | S | A | -0.3601 | |
| 427 | P | A | -1.2412 | |
| 428 | K | A | -2.2547 | |
| 429 | T | A | -1.6611 | |
| 430 | N | A | -1.5795 | |
| 431 | G | A | -0.5259 | |
| 432 | L | A | 0.7270 | |
| 433 | A | A | -0.6266 | |
| 434 | K | A | -1.9758 | |
| 435 | D | A | -2.1021 | |
| 436 | M | A | -0.3365 | |
| 437 | S | A | 0.1300 | |
| 438 | S | A | 0.4706 | |
| 439 | L | A | 1.2950 | |
| 440 | H | A | 0.6722 | |
| 441 | I | A | 1.6641 | |
| 442 | S | A | 0.1126 | |
| 443 | P | A | -0.6642 | |
| 444 | N | A | -1.6516 | |
| 445 | S | A | -1.3768 | |
| 446 | G | A | -1.0678 | |
| 447 | N | A | -0.7194 | |
| 448 | V | A | 1.0031 | |
| 449 | T | A | 0.4505 | |
| 450 | S | A | 0.0742 | |
| 451 | A | A | -0.2651 | |
| 452 | S | A | -0.4976 | |
| 453 | G | A | -0.9033 | |
| 454 | S | A | -0.8533 | |
| 455 | Q | A | -0.8578 | |
| 456 | M | A | 0.4004 | |
| 457 | A | A | 0.1519 | |
| 458 | S | A | 0.2530 | |
| 459 | G | A | 0.3580 | |
| 460 | I | A | 1.9269 | |
| 461 | S | A | 1.7497 | |
| 462 | L | A | 2.6118 | |
| 463 | V | A | 2.7436 | |
| 464 | S | A | 1.7457 | |
| 465 | F | A | 1.4394 | |
| 466 | N | A | -0.6678 | |
| 467 | S | A | -1.3432 | |
| 468 | R | A | -2.7265 | |
| 469 | P | A | -2.3242 | |
| 470 | D | A | -2.3344 | |
| 471 | G | A | -1.0290 | |
| 472 | M | A | -0.4077 | |
| 473 | H | A | -1.4910 | |
| 474 | Q | A | -2.3593 | |
| 475 | R | A | -2.3918 | |
| 476 | S | A | -0.7712 | |
| 477 | Y | A | 1.0463 | |
| 478 | S | A | 1.2804 | |
| 479 | V | A | 1.7885 | |
| 480 | S | A | 0.5196 | |
| 481 | S | A | -0.2959 | |
| 482 | A | A | -1.3699 | |
| 483 | D | A | -2.1747 | |
| 484 | Q | A | -1.5537 | |
| 485 | W | A | -0.2064 | |
| 486 | S | A | -0.6388 | |
| 487 | D | A | -1.6191 | |
| 488 | A | A | -0.6745 | |
| 489 | T | A | 0.8276 | |
| 490 | V | A | 2.7507 | |
| 491 | I | A | 2.6300 | |
| 492 | A | A | 0.7693 | |
| 493 | N | A | -0.9142 | |
| 494 | S | A | -0.4274 | |
| 495 | A | A | 0.6221 | |
| 496 | I | A | 1.8435 | |
| 497 | S | A | 0.4064 | |
| 498 | S | A | -0.9382 | |
| 499 | D | A | -2.0813 | |
| 500 | T | A | -0.8721 | |
| 501 | G | A | -0.2196 | |
| 502 | L | A | 0.7200 | |
| 503 | G | A | -0.7280 | |
| 504 | D | A | -1.3748 | |
| 505 | S | A | -0.2913 | |
| 506 | V | A | 1.6123 | |
| 507 | C | A | 1.2043 | |
| 508 | S | A | 0.3717 | |
| 509 | S | A | -0.3289 | |
| 510 | P | A | -0.0876 | |
| 511 | S | A | 0.5205 | |
| 512 | I | A | 1.6906 | |
| 513 | S | A | 0.6512 | |
| 514 | S | A | -0.0110 | |
| 515 | S | A | -0.4481 | |
| 516 | T | A | -0.3652 | |
| 517 | S | A | -0.7741 | |
| 518 | P | A | -0.8987 | |
| 519 | K | A | -1.4441 | |
| 520 | L | A | -0.2352 | |
| 521 | D | A | -1.5899 | |
| 522 | P | A | -1.0889 | |
| 523 | P | A | -0.9358 | |
| 524 | P | A | -0.5921 | |
| 525 | S | A | -0.7120 | |
| 526 | P | A | -0.8674 | |
| 527 | H | A | -1.3734 | |
| 528 | A | A | -1.4991 | |
| 529 | N | A | -2.8359 | |
| 530 | R | A | -3.7106 | |
| 531 | K | A | -3.9029 | |
| 532 | K | A | -3.7513 | |
| 533 | H | A | -3.4828 | |
| 534 | R | A | -3.9451 | |
| 535 | R | A | -4.1096 | |
| 536 | K | A | -3.8230 | |
| 537 | K | A | -3.0040 | |
| 538 | S | A | -1.6362 | |
| 539 | T | A | -0.9565 | |
| 540 | S | A | -0.7148 | |
| 541 | N | A | -0.8274 | |
| 542 | F | A | 0.3318 | |
| 543 | K | A | -1.2494 | |
| 544 | A | A | -1.4531 | |
| 545 | D | A | -2.0478 | |
| 546 | G | A | -0.7380 | |
| 547 | L | A | 0.8129 | |
| 548 | T | A | 0.3426 | |
| 549 | G | A | -0.1917 | |
| 550 | T | A | -0.6252 | |
| 551 | A | A | -0.9333 | |
| 552 | E | A | -2.3952 | |
| 553 | A | A | -2.3224 | |
| 554 | K | A | -3.3243 | |
| 555 | R | A | -3.6502 | |
| 556 | K | A | -2.8629 | |
| 557 | A | A | -1.0138 | |
| 558 | W | A | 0.1891 | |
| 559 | K | A | -1.1605 | |
| 560 | L | A | -0.0336 | |
| 561 | N | A | -1.1758 | |
| 562 | R | A | -1.5184 | |
| 563 | V | A | 0.5347 | |
| 564 | G | A | 0.0394 | |
| 565 | S | A | -0.0555 | |
| 566 | L | A | 0.4107 | |
| 567 | R | A | -1.3559 | |
| 568 | N | A | -0.7762 | |
| 569 | I | A | 1.6495 | |
| 570 | Y | A | 1.8211 | |
| 571 | S | A | 0.7316 | |
| 572 | S | A | 0.0572 | |
| 573 | S | A | -0.4244 | |
| 574 | S | A | -0.7002 | |
| 575 | T | A | -1.1281 | |
| 576 | N | A | -2.1366 | |
| 577 | T | A | -2.1430 | |
| 578 | E | A | -3.5812 | |
| 579 | E | A | -4.3611 | |
| 580 | Q | A | -4.0264 | |
| 581 | E | A | -4.1986 | |
| 582 | E | A | -3.3781 | |
| 583 | N | A | -2.2098 | |
| 584 | L | A | -1.1029 | |
| 585 | E | A | -0.9346 | |
| 586 | F | A | 0.0000 | |
| 587 | I | A | -0.3288 | |
| 588 | I | A | 0.0000 | |
| 589 | V | A | -0.1522 | |
| 590 | S | A | -0.2465 | |
| 591 | L | A | 0.8218 | |
| 592 | T | A | -0.0618 | |
| 593 | G | A | -0.4648 | |
| 594 | Q | A | -1.0033 | |
| 595 | T | A | -0.3492 | |
| 596 | W | A | -0.2353 | |
| 597 | H | A | -0.5121 | |
| 598 | F | A | 0.0000 | |
| 599 | E | A | -0.7893 | |
| 600 | A | A | 0.0000 | |
| 601 | T | A | -0.2740 | |
| 602 | T | A | -0.8434 | |
| 603 | Y | A | -0.9039 | |
| 604 | E | A | -1.7937 | |
| 605 | E | A | -1.3436 | |
| 606 | R | A | 0.0000 | |
| 607 | D | A | -1.1356 | |
| 608 | A | A | -1.2999 | |
| 609 | W | A | 0.0000 | |
| 610 | V | A | 0.0000 | |
| 611 | Q | A | -1.7736 | |
| 612 | A | A | -0.8082 | |
| 613 | I | A | 0.0000 | |
| 614 | E | A | -1.5480 | |
| 615 | S | A | -0.6525 | |
| 616 | Q | A | 0.0000 | |
| 617 | I | A | 0.0000 | |
| 618 | L | A | 0.7141 | |
| 619 | A | A | -0.3681 | |
| 620 | S | A | -0.4916 | |
| 621 | L | A | 0.0380 | |
| 622 | Q | A | -1.4773 | |
| 623 | S | A | -1.4500 | |
| 624 | C | A | -0.9998 | |
| 625 | E | A | -2.8494 | |
| 626 | S | A | -2.5448 | |
| 627 | S | A | -2.6997 | |
| 628 | K | A | -3.8070 | |
| 629 | N | A | -3.4251 | |
| 630 | K | A | -3.0705 | |
| 631 | S | A | -2.5339 | |
| 632 | R | A | -2.6678 | |
| 633 | L | A | -0.4727 | |
| 634 | T | A | -0.9224 | |
| 635 | S | A | -1.3940 | |
| 636 | Q | A | -1.0950 | |
| 637 | S | A | -0.4305 | |
| 638 | E | A | -0.7232 | |
| 639 | A | A | -0.5164 | |
| 640 | M | A | 0.2529 | |
| 641 | A | A | -0.3406 | |
| 642 | L | A | 0.0000 | |
| 643 | Q | A | -0.9431 | |
| 644 | S | A | -0.7596 | |
| 645 | I | A | 0.0000 | |
| 646 | R | A | -1.8470 | |
| 647 | N | A | -2.2589 | |
| 648 | M | A | -1.9021 | |
| 649 | R | A | -2.8171 | |
| 650 | G | A | -2.4023 | |
| 651 | N | A | 0.0000 | |
| 652 | S | A | -2.1799 | |
| 653 | H | A | -2.4337 | |
| 654 | C | A | 0.0000 | |
| 655 | V | A | 0.0000 | |
| 656 | D | A | 0.0000 | |
| 657 | C | A | 0.0000 | |
| 658 | D | A | -1.6649 | |
| 659 | T | A | -1.2746 | |
| 660 | Q | A | -2.2278 | |
| 661 | N | A | -2.4821 | |
| 662 | P | A | 0.0000 | |
| 663 | N | A | -0.7780 | |
| 664 | W | A | -0.2193 | |
| 665 | A | A | 0.0000 | |
| 666 | S | A | 0.0000 | |
| 667 | L | A | 0.0000 | |
| 668 | N | A | 0.0000 | |
| 669 | L | A | 0.0000 | |
| 670 | G | A | 0.0000 | |
| 671 | A | A | 0.0000 | |
| 672 | L | A | 0.0000 | |
| 673 | M | A | 0.0000 | |
| 674 | C | A | 0.0000 | |
| 675 | I | A | 1.4128 | |
| 676 | E | A | -0.3128 | |
| 677 | C | A | 0.0000 | |
| 678 | S | A | 0.0000 | |
| 679 | G | A | -1.0648 | |
| 680 | I | A | 0.0000 | |
| 681 | H | A | 0.0000 | |
| 682 | R | A | -2.6693 | |
| 683 | N | A | -2.3241 | |
| 684 | L | A | 0.0000 | |
| 685 | G | A | -1.5467 | |
| 686 | T | A | -1.1819 | |
| 687 | H | A | -0.9600 | |
| 688 | L | A | -0.8113 | |
| 689 | S | A | 0.0000 | |
| 690 | R | A | -1.0621 | |
| 691 | V | A | 0.0000 | |
| 692 | R | A | -1.4902 | |
| 693 | S | A | 0.0000 | |
| 694 | L | A | 0.0000 | |
| 695 | D | A | -1.6771 | |
| 696 | L | A | -0.2267 | |
| 697 | D | A | -1.5892 | |
| 698 | D | A | -2.2184 | |
| 699 | W | A | 0.0000 | |
| 700 | P | A | -0.5957 | |
| 701 | M | A | -0.1571 | |
| 702 | E | A | -0.5205 | |
| 703 | L | A | -0.2440 | |
| 704 | I | A | 0.0000 | |
| 705 | K | A | -0.5799 | |
| 706 | V | A | 0.0000 | |
| 707 | M | A | 0.0000 | |
| 708 | S | A | -0.7843 | |
| 709 | S | A | -0.1271 | |
| 710 | I | A | 0.0000 | |
| 711 | G | A | 0.0000 | |
| 712 | N | A | 0.0000 | |
| 713 | E | A | -2.4544 | |
| 714 | L | A | -1.1394 | |
| 715 | A | A | 0.0000 | |
| 716 | N | A | -1.2915 | |
| 717 | S | A | -1.3231 | |
| 718 | V | A | 0.0000 | |
| 719 | W | A | 0.0000 | |
| 720 | E | A | -1.6641 | |
| 721 | E | A | -2.2384 | |
| 722 | G | A | -1.8615 | |
| 723 | S | A | -1.9761 | |
| 724 | Q | A | -2.2428 | |
| 725 | G | A | -2.0520 | |
| 726 | R | A | -2.6380 | |
| 727 | T | A | -1.5061 | |
| 728 | K | A | -1.4299 | |
| 729 | P | A | 0.0000 | |
| 730 | S | A | -0.6016 | |
| 731 | L | A | -0.1080 | |
| 732 | D | A | -1.4322 | |
| 733 | S | A | -1.4967 | |
| 734 | T | A | -2.2512 | |
| 735 | R | A | -3.3288 | |
| 736 | E | A | -3.8141 | |
| 737 | E | A | -3.7883 | |
| 738 | K | A | 0.0000 | |
| 739 | E | A | -3.3187 | |
| 740 | R | A | -3.4462 | |
| 741 | W | A | 0.0000 | |
| 742 | I | A | 0.0000 | |
| 743 | R | A | -2.2211 | |
| 744 | A | A | 0.0000 | |
| 745 | K | A | 0.0000 | |
| 746 | Y | A | 0.0000 | |
| 747 | E | A | -1.7180 | |
| 748 | Q | A | -1.9277 | |
| 749 | K | A | -1.4896 | |
| 750 | L | A | -0.8635 | |
| 751 | F | A | 0.0000 | |
| 752 | L | A | 0.0000 | |
| 753 | A | A | 0.0000 | |
| 754 | P | A | -0.2602 | |
| 755 | L | A | 0.4951 | |
| 756 | P | A | 0.1687 | |
| 757 | C | A | 0.5241 | |
| 758 | T | A | -0.1742 | |
| 759 | E | A | -1.1828 | |
| 760 | F | A | 0.1830 | |
| 761 | S | A | -0.2022 | |
| 762 | L | A | -0.3789 | |
| 763 | G | A | 0.0000 | |
| 764 | Q | A | -0.8213 | |
| 765 | Q | A | -0.5649 | |
| 766 | L | A | 0.0000 | |
| 767 | L | A | 0.0000 | |
| 768 | H | A | -1.6275 | |
| 769 | A | A | 0.0000 | |
| 770 | T | A | 0.0000 | |
| 771 | A | A | -1.9398 | |
| 772 | E | A | -2.7343 | |
| 773 | E | A | -2.3178 | |
| 774 | D | A | -2.0574 | |
| 775 | L | A | -0.9594 | |
| 776 | R | A | -0.9495 | |
| 777 | T | A | -0.9479 | |
| 778 | V | A | 0.0000 | |
| 779 | I | A | 0.0000 | |
| 780 | L | A | 0.0000 | |
| 781 | L | A | 0.0000 | |
| 782 | L | A | 0.0000 | |
| 783 | A | A | 0.0000 | |
| 784 | H | A | -0.5060 | |
| 785 | G | A | -1.2348 | |
| 786 | S | A | -1.9958 | |
| 787 | R | A | -3.2770 | |
| 788 | D | A | -3.4714 | |
| 789 | E | A | -2.6528 | |
| 790 | V | A | 0.0000 | |
| 791 | N | A | -2.1590 | |
| 792 | E | A | -1.7668 | |
| 793 | T | A | -1.4844 | |
| 794 | C | A | -1.2973 | |
| 795 | G | A | -1.9041 | |
| 796 | E | A | -2.5881 | |
| 797 | G | A | -2.1874 | |
| 798 | D | A | -2.4308 | |
| 799 | G | A | -2.0936 | |
| 800 | R | A | -1.8080 | |
| 801 | T | A | 0.0000 | |
| 802 | A | A | 0.0000 | |
| 803 | L | A | 0.0000 | |
| 804 | H | A | 0.0000 | |
| 805 | L | A | -1.2534 | |
| 806 | A | A | 0.0000 | |
| 807 | C | A | 0.0000 | |
| 808 | R | A | -2.7166 | |
| 809 | K | A | -2.4597 | |
| 810 | G | A | -1.8463 | |
| 811 | N | A | -1.1238 | |
| 812 | V | A | 0.0000 | |
| 813 | V | A | -0.2666 | |
| 814 | L | A | 0.0000 | |
| 815 | V | A | 0.0000 | |
| 816 | Q | A | 0.0000 | |
| 817 | L | A | 0.0000 | |
| 818 | L | A | 0.0000 | |
| 819 | I | A | 0.0000 | |
| 820 | W | A | 0.0000 | |
| 821 | Y | A | -0.4797 | |
| 822 | G | A | -1.1230 | |
| 823 | V | A | 0.0000 | |
| 824 | D | A | -1.2474 | |
| 825 | V | A | -0.0541 | |
| 826 | M | A | 0.0883 | |
| 827 | A | A | -0.7799 | |
| 828 | R | A | -1.8833 | |
| 829 | D | A | 0.0000 | |
| 830 | A | A | -1.7627 | |
| 831 | H | A | -1.8082 | |
| 832 | G | A | -1.4374 | |
| 833 | N | A | -1.4015 | |
| 834 | T | A | 0.0000 | |
| 835 | A | A | 0.0000 | |
| 836 | L | A | 0.0000 | |
| 837 | A | A | -1.4653 | |
| 838 | Y | A | -1.4984 | |
| 839 | A | A | 0.0000 | |
| 840 | R | A | -1.9307 | |
| 841 | Q | A | -2.1612 | |
| 842 | A | A | -1.9631 | |
| 843 | S | A | -1.6723 | |
| 844 | S | A | -1.9643 | |
| 845 | Q | A | -2.1064 | |
| 846 | E | A | -1.8178 | |
| 847 | C | A | 0.0000 | |
| 848 | I | A | -1.3464 | |
| 849 | D | A | -1.7898 | |
| 850 | V | A | 0.0000 | |
| 851 | L | A | 0.0000 | |
| 852 | L | A | -0.4277 | |
| 853 | Q | A | -1.0115 | |
| 854 | Y | A | 0.0005 | |
| 855 | G | A | -0.3834 | |
| 856 | C | A | 0.0000 | |
| 857 | P | A | -0.5873 | |
| 858 | D | A | -1.1631 | |
| 859 | E | A | -1.1816 | |
| 860 | R | A | -0.8871 | |
| 861 | F | A | 2.0624 | |
| 862 | V | A | 3.3202 | |
| 863 | L | A | 3.1377 | |
| 864 | M | A | 2.6047 | |
| 865 | A | A | 0.9711 | |
| 866 | T | A | 0.1614 | |
| 867 | P | A | -0.3721 | |
| 868 | N | A | -0.9656 | |
| 869 | L | A | 0.0796 | |
| 870 | S | A | -1.3668 | |
| 871 | R | A | -3.0926 | |
| 872 | K | A | -3.4760 | |
| 873 | N | A | -3.5304 | |
| 874 | N | A | -3.4401 | |
| 875 | S | A | -2.7613 | |
| 876 | R | A | -3.4851 | |
| 877 | N | A | -3.0840 | |
| 878 | N | A | -2.6465 | |
| 879 | S | A | -1.6288 | |
| 880 | S | A | -1.4498 | |
| 881 | G | A | -1.6790 | |
| 882 | R | A | -2.1737 | |
| 883 | A | A | -0.9846 | |
| 884 | P | A | -0.2037 | |
| 885 | S | A | 0.8157 | |
| 886 | V | A | 2.7654 | |
| 887 | I | A | 2.9426 |
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 | -0.7607 | 4.72 | View | CSV | PDB |
| 4.5 | -0.8197 | 4.72 | View | CSV | PDB |
| 5.0 | -0.891 | 4.72 | View | CSV | PDB |
| 5.5 | -0.959 | 4.72 | View | CSV | PDB |
| 6.0 | -1.0098 | 4.72 | View | CSV | PDB |
| 6.5 | -1.0359 | 4.72 | View | CSV | PDB |
| 7.0 | -1.0386 | 4.72 | View | CSV | PDB |
| 7.5 | -1.0253 | 4.72 | View | CSV | PDB |
| 8.0 | -1.0028 | 4.72 | View | CSV | PDB |
| 8.5 | -0.9738 | 4.72 | View | CSV | PDB |
| 9.0 | -0.9379 | 4.72 | 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