| Chain sequence(s) | MATEGMILTNHDHQIRVGVLTVSDSCFRNLAEDRSGINLKDLVQDPSLLGGTISAYKIVPDEIEEIKETLIDWCDEKELNLILTTGGTGFAPRDVTPEKFPTFPFCGLQKGATKEVIEREAPGMALAMLMGSLNVTPLGMLSRPVCGIRGKTLIINLPGSKKGSQECFQFILPALPHAIDLLRDAIVKVKEVHDELEDLPSPPPPLSPPPTTSPHKQTEDKGVQCEEEEEEKKDSGVASTEDSSSSHITAAALAAKIPDSIISRGVQVLPRDTASLSTTPSESPRAQATSRLSTASCPTPKQIRRPDESKGVASRVGSLKVQSRCSSKENILRASHSAVDITKVARRHRMSPFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVSMGEKDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLDPRPEYHRCILTWHHQEPLPWAQSTGNQMSSRLMSMRSANGLLMLPPKTEQYVELHKGEVVDVMVIGRL 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 globular. Max score is recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:09:04)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/509d29d258e2e3/tmp/folded.pdb (00:09:04)
[INFO] Main: Simulation completed successfully. (00:20:59)
|
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 | 0.8541 | |
| 2 | A | A | -0.0257 | |
| 3 | T | A | -0.6467 | |
| 4 | E | A | -1.3762 | |
| 5 | G | A | -0.1448 | |
| 6 | M | A | 1.6275 | |
| 7 | I | A | 2.5442 | |
| 8 | L | A | 1.3976 | |
| 9 | T | A | -0.2196 | |
| 10 | N | A | -2.0857 | |
| 11 | H | A | -2.6332 | |
| 12 | D | A | -2.8158 | |
| 13 | H | A | -2.7469 | |
| 14 | Q | A | -2.5019 | |
| 15 | I | A | -1.2077 | |
| 16 | R | A | -1.2290 | |
| 17 | V | A | 0.0000 | |
| 18 | G | A | 0.0000 | |
| 19 | V | A | 0.0000 | |
| 20 | L | A | 0.0000 | |
| 21 | T | A | 0.0000 | |
| 22 | V | A | 0.0000 | |
| 23 | S | A | -0.4064 | |
| 24 | D | A | -0.4640 | |
| 25 | S | A | -0.3579 | |
| 26 | C | A | 0.0000 | |
| 27 | F | A | 0.2606 | |
| 28 | R | A | -1.4330 | |
| 29 | N | A | -1.3679 | |
| 30 | L | A | 0.1922 | |
| 31 | A | A | -0.9150 | |
| 32 | E | A | -2.1867 | |
| 33 | D | A | 0.0000 | |
| 34 | R | A | -2.5725 | |
| 35 | S | A | 0.0000 | |
| 36 | G | A | 0.0000 | |
| 37 | I | A | -0.3789 | |
| 38 | N | A | -1.2820 | |
| 39 | L | A | 0.0000 | |
| 40 | K | A | -1.0870 | |
| 41 | D | A | -2.1845 | |
| 42 | L | A | -1.4953 | |
| 43 | V | A | 0.0000 | |
| 44 | Q | A | -2.1187 | |
| 45 | D | A | -1.8165 | |
| 46 | P | A | -1.0661 | |
| 47 | S | A | -0.5004 | |
| 48 | L | A | -0.5163 | |
| 49 | L | A | 0.0000 | |
| 50 | G | A | -1.1690 | |
| 51 | G | A | 0.0000 | |
| 52 | T | A | -0.7115 | |
| 53 | I | A | -0.1662 | |
| 54 | S | A | -0.1369 | |
| 55 | A | A | 0.0000 | |
| 56 | Y | A | 0.2615 | |
| 57 | K | A | -0.3167 | |
| 58 | I | A | 0.1877 | |
| 59 | V | A | 0.0000 | |
| 60 | P | A | 0.0000 | |
| 61 | D | A | 0.0000 | |
| 62 | E | A | -2.0830 | |
| 63 | I | A | -2.4409 | |
| 64 | E | A | -3.4255 | |
| 65 | E | A | -2.7011 | |
| 66 | I | A | 0.0000 | |
| 67 | K | A | -2.4234 | |
| 68 | E | A | -2.9299 | |
| 69 | T | A | 0.0000 | |
| 70 | L | A | 0.0000 | |
| 71 | I | A | -1.8172 | |
| 72 | D | A | -2.9848 | |
| 73 | W | A | 0.0000 | |
| 74 | C | A | 0.0000 | |
| 75 | D | A | -3.3990 | |
| 76 | E | A | -3.5646 | |
| 77 | K | A | -2.9248 | |
| 78 | E | A | -3.0554 | |
| 79 | L | A | 0.0000 | |
| 80 | N | A | 0.0000 | |
| 81 | L | A | 0.0000 | |
| 82 | I | A | 0.0000 | |
| 83 | L | A | 0.0000 | |
| 84 | T | A | 0.0000 | |
| 85 | T | A | 0.0000 | |
| 86 | G | A | 0.0000 | |
| 87 | G | A | 0.0000 | |
| 88 | T | A | 0.0000 | |
| 89 | G | A | 0.7106 | |
| 90 | F | A | 1.7290 | |
| 91 | A | A | 0.4975 | |
| 92 | P | A | -0.2240 | |
| 93 | R | A | -0.8748 | |
| 94 | D | A | -0.3881 | |
| 95 | V | A | -0.9224 | |
| 96 | T | A | 0.0000 | |
| 97 | P | A | 0.0000 | |
| 98 | E | A | -1.7296 | |
| 99 | K | A | -2.3588 | |
| 100 | F | A | -0.1563 | |
| 101 | P | A | 0.0641 | |
| 102 | T | A | 1.0446 | |
| 103 | F | A | 2.5453 | |
| 104 | P | A | 1.6576 | |
| 105 | F | A | 2.8006 | |
| 106 | C | A | 2.0866 | |
| 107 | G | A | 0.8227 | |
| 108 | L | A | 0.9397 | |
| 109 | Q | A | -1.5337 | |
| 110 | K | A | -2.6592 | |
| 111 | G | A | 0.0000 | |
| 112 | A | A | 0.0000 | |
| 113 | T | A | 0.0000 | |
| 114 | K | A | -2.4248 | |
| 115 | E | A | -1.8766 | |
| 116 | V | A | 0.0000 | |
| 117 | I | A | -2.0218 | |
| 118 | E | A | -3.2740 | |
| 119 | R | A | -3.6469 | |
| 120 | E | A | -3.2278 | |
| 121 | A | A | -1.2500 | |
| 122 | P | A | -0.7943 | |
| 123 | G | A | -0.2172 | |
| 124 | M | A | 0.3078 | |
| 125 | A | A | 0.0000 | |
| 126 | L | A | 1.5097 | |
| 127 | A | A | 1.1183 | |
| 128 | M | A | 0.0000 | |
| 129 | L | A | 1.4725 | |
| 130 | M | A | 1.6052 | |
| 131 | G | A | 0.6572 | |
| 132 | S | A | 1.3086 | |
| 133 | L | A | 1.5092 | |
| 134 | N | A | 0.0869 | |
| 135 | V | A | 1.5210 | |
| 136 | T | A | 1.2831 | |
| 137 | P | A | 1.2197 | |
| 138 | L | A | 2.3043 | |
| 139 | G | A | 1.7786 | |
| 140 | M | A | 2.0164 | |
| 141 | L | A | 1.8107 | |
| 142 | S | A | 0.9411 | |
| 143 | R | A | 0.3378 | |
| 144 | P | A | 0.1567 | |
| 145 | V | A | 0.0000 | |
| 146 | C | A | 0.0000 | |
| 147 | G | A | 0.0000 | |
| 148 | I | A | -1.6361 | |
| 149 | R | A | -1.8664 | |
| 150 | G | A | -1.9459 | |
| 151 | K | A | -1.6909 | |
| 152 | T | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | I | A | 0.0000 | |
| 155 | I | A | 0.0000 | |
| 156 | N | A | 0.0000 | |
| 157 | L | A | 0.0000 | |
| 158 | P | A | -0.9012 | |
| 159 | G | A | -1.2668 | |
| 160 | S | A | -1.8471 | |
| 161 | K | A | -2.5241 | |
| 162 | K | A | -2.8509 | |
| 163 | G | A | -1.6754 | |
| 164 | S | A | 0.0000 | |
| 165 | Q | A | -1.9312 | |
| 166 | E | A | -1.6219 | |
| 167 | C | A | 0.0000 | |
| 168 | F | A | 0.0000 | |
| 169 | Q | A | -1.2410 | |
| 170 | F | A | -0.1714 | |
| 171 | I | A | 0.0000 | |
| 172 | L | A | -0.2314 | |
| 173 | P | A | -0.2520 | |
| 174 | A | A | -0.0168 | |
| 175 | L | A | 0.0000 | |
| 176 | P | A | -0.0469 | |
| 177 | H | A | -0.0194 | |
| 178 | A | A | 0.3344 | |
| 179 | I | A | 0.0000 | |
| 180 | D | A | 0.0000 | |
| 181 | L | A | 0.6401 | |
| 182 | L | A | -0.2956 | |
| 183 | R | A | -0.9394 | |
| 184 | D | A | -0.9586 | |
| 185 | A | A | 0.0908 | |
| 186 | I | A | 1.2433 | |
| 187 | V | A | 0.9637 | |
| 188 | K | A | -1.0188 | |
| 189 | V | A | -0.8518 | |
| 190 | K | A | -2.5364 | |
| 191 | E | A | -3.1439 | |
| 192 | V | A | -2.3517 | |
| 193 | H | A | -3.4160 | |
| 194 | D | A | -4.4344 | |
| 195 | E | A | -3.6786 | |
| 196 | L | A | -1.7189 | |
| 197 | E | A | -3.0115 | |
| 198 | D | A | -2.7819 | |
| 199 | L | A | -0.4894 | |
| 200 | P | A | -0.3928 | |
| 201 | S | A | -0.5762 | |
| 202 | P | A | -0.4639 | |
| 203 | P | A | -0.4084 | |
| 204 | P | A | -0.2204 | |
| 205 | P | A | 0.1849 | |
| 206 | L | A | 1.1080 | |
| 207 | S | A | 0.2032 | |
| 208 | P | A | -0.1880 | |
| 209 | P | A | -0.3498 | |
| 210 | P | A | -0.5533 | |
| 211 | T | A | -0.4150 | |
| 212 | T | A | -0.5014 | |
| 213 | S | A | -0.8596 | |
| 214 | P | A | -1.4283 | |
| 215 | H | A | -2.3131 | |
| 216 | K | A | -3.1011 | |
| 217 | Q | A | -3.0203 | |
| 218 | T | A | -2.7791 | |
| 219 | E | A | -3.7436 | |
| 220 | D | A | -3.6144 | |
| 221 | K | A | -2.9722 | |
| 222 | G | A | -1.3510 | |
| 223 | V | A | 0.5090 | |
| 224 | Q | A | -0.6693 | |
| 225 | C | A | -0.8133 | |
| 226 | E | A | -3.0899 | |
| 227 | E | A | -3.8652 | |
| 228 | E | A | -4.4775 | |
| 229 | E | A | -4.4364 | |
| 230 | E | A | -4.6835 | |
| 231 | E | A | -4.3518 | |
| 232 | K | A | -4.3804 | |
| 233 | K | A | -4.1645 | |
| 234 | D | A | -3.2103 | |
| 235 | S | A | -1.4284 | |
| 236 | G | A | -0.1083 | |
| 237 | V | A | 1.4872 | |
| 238 | A | A | 0.7234 | |
| 239 | S | A | -0.2002 | |
| 240 | T | A | -1.4337 | |
| 241 | E | A | -2.9405 | |
| 242 | D | A | -2.9666 | |
| 243 | S | A | -1.5915 | |
| 244 | S | A | -0.9370 | |
| 245 | S | A | -0.6809 | |
| 246 | S | A | -0.3860 | |
| 247 | H | A | -0.2019 | |
| 248 | I | A | 1.4661 | |
| 249 | T | A | 0.7036 | |
| 250 | A | A | 0.7029 | |
| 251 | A | A | 0.6452 | |
| 252 | A | A | 0.8851 | |
| 253 | L | A | 1.4656 | |
| 254 | A | A | 0.6837 | |
| 255 | A | A | 0.0782 | |
| 256 | K | A | -0.7658 | |
| 257 | I | A | 0.6896 | |
| 258 | P | A | -0.6463 | |
| 259 | D | A | -1.1765 | |
| 260 | S | A | 0.4294 | |
| 261 | I | A | 2.3831 | |
| 262 | I | A | 2.2888 | |
| 263 | S | A | 0.3694 | |
| 264 | R | A | -1.2481 | |
| 265 | G | A | -0.5382 | |
| 266 | V | A | 1.2159 | |
| 267 | Q | A | 0.6374 | |
| 268 | V | A | 2.0724 | |
| 269 | L | A | 1.4932 | |
| 270 | P | A | -0.5771 | |
| 271 | R | A | -2.2591 | |
| 272 | D | A | -2.6241 | |
| 273 | T | A | -1.3163 | |
| 274 | A | A | -0.4597 | |
| 275 | S | A | 0.3372 | |
| 276 | L | A | 1.3182 | |
| 277 | S | A | 0.4642 | |
| 278 | T | A | 0.0070 | |
| 279 | T | A | -0.5357 | |
| 280 | P | A | -0.8445 | |
| 281 | S | A | -1.3221 | |
| 282 | E | A | -2.1458 | |
| 283 | S | A | -1.6493 | |
| 284 | P | A | -1.6165 | |
| 285 | R | A | -2.2633 | |
| 286 | A | A | -1.5050 | |
| 287 | Q | A | -1.5912 | |
| 288 | A | A | -0.5944 | |
| 289 | T | A | -0.8438 | |
| 290 | S | A | -0.8712 | |
| 291 | R | A | -1.2433 | |
| 292 | L | A | 0.4496 | |
| 293 | S | A | 0.2233 | |
| 294 | T | A | 0.1389 | |
| 295 | A | A | 0.0142 | |
| 296 | S | A | 0.0942 | |
| 297 | C | A | 0.4858 | |
| 298 | P | A | 0.0195 | |
| 299 | T | A | -0.5406 | |
| 300 | P | A | -1.3953 | |
| 301 | K | A | -2.0303 | |
| 302 | Q | A | -1.4544 | |
| 303 | I | A | -0.1613 | |
| 304 | R | A | -2.0498 | |
| 305 | R | A | -2.8903 | |
| 306 | P | A | -2.9171 | |
| 307 | D | A | -3.2754 | |
| 308 | E | A | -3.2701 | |
| 309 | S | A | -2.4658 | |
| 310 | K | A | -2.0071 | |
| 311 | G | A | -0.6305 | |
| 312 | V | A | 1.1391 | |
| 313 | A | A | 0.3547 | |
| 314 | S | A | -0.3876 | |
| 315 | R | A | -1.2358 | |
| 316 | V | A | 0.7220 | |
| 317 | G | A | -0.1557 | |
| 318 | S | A | 0.2357 | |
| 319 | L | A | 1.0614 | |
| 320 | K | A | -0.5386 | |
| 321 | V | A | 0.5238 | |
| 322 | Q | A | -1.0440 | |
| 323 | S | A | -1.2919 | |
| 324 | R | A | -1.7117 | |
| 325 | C | A | -0.9578 | |
| 326 | S | A | -0.9945 | |
| 327 | S | A | -1.6597 | |
| 328 | K | A | -2.4923 | |
| 329 | E | A | -2.7309 | |
| 330 | N | A | -1.6533 | |
| 331 | I | A | 0.9721 | |
| 332 | L | A | 0.5795 | |
| 333 | R | A | -1.1504 | |
| 334 | A | A | -0.7614 | |
| 335 | S | A | -1.1740 | |
| 336 | H | A | -1.7513 | |
| 337 | S | A | -1.0461 | |
| 338 | A | A | -0.3063 | |
| 339 | V | A | -0.5061 | |
| 340 | D | A | -0.8861 | |
| 341 | I | A | 0.5211 | |
| 342 | T | A | -0.0391 | |
| 343 | K | A | -1.4869 | |
| 344 | V | A | -0.2679 | |
| 345 | A | A | -1.0768 | |
| 346 | R | A | -2.7630 | |
| 347 | R | A | -2.6130 | |
| 348 | H | A | -2.4949 | |
| 349 | R | A | -2.3080 | |
| 350 | M | A | -0.2972 | |
| 351 | S | A | -0.2692 | |
| 352 | P | A | -0.2638 | |
| 353 | F | A | 0.3054 | |
| 354 | P | A | 0.3972 | |
| 355 | L | A | 1.0882 | |
| 356 | T | A | 0.0000 | |
| 357 | S | A | -0.7502 | |
| 358 | M | A | -0.8276 | |
| 359 | D | A | -1.9089 | |
| 360 | K | A | -1.6739 | |
| 361 | A | A | 0.0000 | |
| 362 | F | A | -0.4778 | |
| 363 | I | A | 0.3156 | |
| 364 | T | A | -0.3694 | |
| 365 | V | A | 0.0000 | |
| 366 | L | A | -0.3239 | |
| 367 | E | A | -1.1545 | |
| 368 | M | A | -0.2481 | |
| 369 | T | A | 0.0000 | |
| 370 | P | A | 0.5205 | |
| 371 | V | A | 1.5135 | |
| 372 | L | A | 0.4448 | |
| 373 | G | A | -0.4341 | |
| 374 | T | A | -0.4560 | |
| 375 | E | A | -0.2153 | |
| 376 | I | A | 0.8462 | |
| 377 | I | A | 0.0000 | |
| 378 | N | A | -1.7536 | |
| 379 | Y | A | -1.7060 | |
| 380 | R | A | -2.8428 | |
| 381 | D | A | -2.7305 | |
| 382 | G | A | 0.0000 | |
| 383 | M | A | -0.5107 | |
| 384 | G | A | -0.4649 | |
| 385 | R | A | -0.8097 | |
| 386 | V | A | 0.0000 | |
| 387 | L | A | 0.0000 | |
| 388 | A | A | 0.0000 | |
| 389 | Q | A | -1.6197 | |
| 390 | D | A | -1.5428 | |
| 391 | V | A | 0.0000 | |
| 392 | Y | A | -0.3252 | |
| 393 | A | A | 0.0000 | |
| 394 | K | A | -3.3169 | |
| 395 | D | A | -3.5750 | |
| 396 | N | A | -2.8758 | |
| 397 | L | A | -1.5509 | |
| 398 | P | A | -0.6310 | |
| 399 | P | A | -0.6399 | |
| 400 | F | A | 0.5628 | |
| 401 | P | A | 0.3091 | |
| 402 | A | A | 0.0000 | |
| 403 | S | A | 0.0000 | |
| 404 | V | A | -0.3017 | |
| 405 | K | A | -1.0101 | |
| 406 | D | A | -1.6614 | |
| 407 | G | A | 0.0000 | |
| 408 | Y | A | 0.0000 | |
| 409 | A | A | 0.0000 | |
| 410 | V | A | 0.0000 | |
| 411 | R | A | -1.4407 | |
| 412 | A | A | 0.0000 | |
| 413 | A | A | -1.1472 | |
| 414 | D | A | -1.2136 | |
| 415 | G | A | -1.2094 | |
| 416 | P | A | -0.8437 | |
| 417 | G | A | -1.3467 | |
| 418 | D | A | -1.9314 | |
| 419 | R | A | -0.8768 | |
| 420 | F | A | 0.5554 | |
| 421 | I | A | 0.0000 | |
| 422 | I | A | -0.0487 | |
| 423 | G | A | -1.2322 | |
| 424 | E | A | -2.6936 | |
| 425 | S | A | 0.0000 | |
| 426 | Q | A | -2.1598 | |
| 427 | A | A | -1.3337 | |
| 428 | G | A | -1.8071 | |
| 429 | E | A | -3.0224 | |
| 430 | Q | A | -2.3424 | |
| 431 | P | A | -1.7196 | |
| 432 | T | A | -0.9059 | |
| 433 | Q | A | -0.9861 | |
| 434 | T | A | -0.0851 | |
| 435 | V | A | 0.0000 | |
| 436 | M | A | 0.3353 | |
| 437 | P | A | -0.2914 | |
| 438 | G | A | -0.5150 | |
| 439 | Q | A | -0.1754 | |
| 440 | V | A | 0.0000 | |
| 441 | M | A | 0.0000 | |
| 442 | R | A | -1.4690 | |
| 443 | V | A | 0.0000 | |
| 444 | T | A | -1.2005 | |
| 445 | T | A | -0.7711 | |
| 446 | G | A | -0.5712 | |
| 447 | A | A | 0.0000 | |
| 448 | P | A | 0.0000 | |
| 449 | I | A | 0.0000 | |
| 450 | P | A | 0.0000 | |
| 451 | C | A | 0.3846 | |
| 452 | G | A | -0.1341 | |
| 453 | A | A | -0.5183 | |
| 454 | D | A | -1.5604 | |
| 455 | A | A | 0.0000 | |
| 456 | V | A | 0.0000 | |
| 457 | V | A | 0.0000 | |
| 458 | Q | A | -1.2322 | |
| 459 | V | A | -1.0627 | |
| 460 | E | A | -2.0337 | |
| 461 | D | A | -1.2001 | |
| 462 | T | A | -0.9616 | |
| 463 | E | A | -1.4344 | |
| 464 | L | A | -0.8430 | |
| 465 | I | A | -0.9760 | |
| 466 | R | A | -2.9603 | |
| 467 | E | A | -3.6333 | |
| 468 | S | A | -3.3545 | |
| 469 | D | A | -3.5861 | |
| 470 | D | A | -3.4035 | |
| 471 | G | A | -3.0445 | |
| 472 | T | A | -2.2361 | |
| 473 | E | A | -3.4048 | |
| 474 | E | A | -2.2709 | |
| 475 | L | A | -1.2977 | |
| 476 | E | A | -1.6482 | |
| 477 | V | A | 0.0000 | |
| 478 | R | A | -1.5001 | |
| 479 | I | A | 0.0000 | |
| 480 | L | A | -0.0766 | |
| 481 | V | A | -0.1458 | |
| 482 | Q | A | -1.4944 | |
| 483 | A | A | 0.0000 | |
| 484 | R | A | -2.6459 | |
| 485 | P | A | -1.9598 | |
| 486 | G | A | -1.7313 | |
| 487 | Q | A | -1.6029 | |
| 488 | D | A | -1.1482 | |
| 489 | I | A | -0.6722 | |
| 490 | R | A | -0.9468 | |
| 491 | P | A | -0.3392 | |
| 492 | I | A | 0.1769 | |
| 493 | G | A | 0.0000 | |
| 494 | H | A | -1.8853 | |
| 495 | D | A | -2.4235 | |
| 496 | I | A | -2.4852 | |
| 497 | K | A | -3.7465 | |
| 498 | R | A | -4.0324 | |
| 499 | G | A | -2.5852 | |
| 500 | E | A | -2.1425 | |
| 501 | C | A | -0.5528 | |
| 502 | V | A | 0.1767 | |
| 503 | L | A | 0.0000 | |
| 504 | A | A | -1.0873 | |
| 505 | K | A | -2.4217 | |
| 506 | G | A | -1.0823 | |
| 507 | T | A | -0.9641 | |
| 508 | H | A | -0.7673 | |
| 509 | M | A | 0.0000 | |
| 510 | G | A | -0.3635 | |
| 511 | P | A | -0.5160 | |
| 512 | S | A | -0.3907 | |
| 513 | E | A | -0.3660 | |
| 514 | I | A | -0.5921 | |
| 515 | G | A | -0.5349 | |
| 516 | L | A | 0.1197 | |
| 517 | L | A | 0.0000 | |
| 518 | A | A | -0.4263 | |
| 519 | T | A | -0.1908 | |
| 520 | V | A | 0.0000 | |
| 521 | G | A | -0.7613 | |
| 522 | V | A | -0.3471 | |
| 523 | T | A | -1.1229 | |
| 524 | E | A | -1.7477 | |
| 525 | V | A | 0.0000 | |
| 526 | E | A | -0.9271 | |
| 527 | V | A | 0.0000 | |
| 528 | N | A | -0.4985 | |
| 529 | K | A | -0.7623 | |
| 530 | F | A | -0.3635 | |
| 531 | P | A | 0.0000 | |
| 532 | V | A | 0.0413 | |
| 533 | V | A | 0.0000 | |
| 534 | A | A | 0.0000 | |
| 535 | V | A | 0.0000 | |
| 536 | M | A | 0.0000 | |
| 537 | S | A | 0.0000 | |
| 538 | T | A | 0.0000 | |
| 539 | G | A | 0.0000 | |
| 540 | N | A | -1.9598 | |
| 541 | E | A | -1.4788 | |
| 542 | L | A | -0.4137 | |
| 543 | L | A | -0.7273 | |
| 544 | N | A | -1.4954 | |
| 545 | P | A | -1.7625 | |
| 546 | E | A | -2.8428 | |
| 547 | D | A | -2.1770 | |
| 548 | D | A | -1.5990 | |
| 549 | L | A | 0.8435 | |
| 550 | L | A | 1.2893 | |
| 551 | P | A | 0.4695 | |
| 552 | G | A | -0.2952 | |
| 553 | K | A | -0.0854 | |
| 554 | I | A | 0.7850 | |
| 555 | R | A | -0.7684 | |
| 556 | D | A | 0.0000 | |
| 557 | S | A | -0.3730 | |
| 558 | N | A | 0.0000 | |
| 559 | R | A | 0.0000 | |
| 560 | S | A | -0.4572 | |
| 561 | T | A | -0.2143 | |
| 562 | L | A | 0.0000 | |
| 563 | L | A | 0.0000 | |
| 564 | A | A | -1.0383 | |
| 565 | T | A | 0.0000 | |
| 566 | I | A | 0.0000 | |
| 567 | Q | A | -2.3529 | |
| 568 | E | A | -2.7028 | |
| 569 | H | A | -1.9209 | |
| 570 | G | A | -1.5660 | |
| 571 | Y | A | 0.0000 | |
| 572 | P | A | -0.2710 | |
| 573 | T | A | -0.3025 | |
| 574 | I | A | -0.3245 | |
| 575 | N | A | -0.9197 | |
| 576 | L | A | -0.3346 | |
| 577 | G | A | -0.1355 | |
| 578 | I | A | -0.0217 | |
| 579 | V | A | 0.0000 | |
| 580 | G | A | -1.4113 | |
| 581 | D | A | -2.0120 | |
| 582 | N | A | -1.4132 | |
| 583 | P | A | 0.0000 | |
| 584 | D | A | -2.0714 | |
| 585 | D | A | -2.4515 | |
| 586 | L | A | 0.0000 | |
| 587 | L | A | 0.0000 | |
| 588 | N | A | -2.3486 | |
| 589 | A | A | -1.4955 | |
| 590 | L | A | 0.0000 | |
| 591 | N | A | -1.7522 | |
| 592 | E | A | -2.0149 | |
| 593 | G | A | 0.0000 | |
| 594 | I | A | -1.0889 | |
| 595 | S | A | -1.4478 | |
| 596 | R | A | -1.8893 | |
| 597 | A | A | 0.0000 | |
| 598 | D | A | -0.3314 | |
| 599 | V | A | 0.0000 | |
| 600 | I | A | 0.0000 | |
| 601 | I | A | 0.0000 | |
| 602 | T | A | 0.0000 | |
| 603 | S | A | 0.0000 | |
| 604 | G | A | 0.0000 | |
| 605 | G | A | -1.1363 | |
| 606 | V | A | 0.0000 | |
| 607 | S | A | -0.6515 | |
| 608 | M | A | -1.0932 | |
| 609 | G | A | -1.8704 | |
| 610 | E | A | -2.4453 | |
| 611 | K | A | -2.4302 | |
| 612 | D | A | -1.8409 | |
| 613 | Y | A | 0.0000 | |
| 614 | L | A | 0.0000 | |
| 615 | K | A | 0.0000 | |
| 616 | Q | A | -1.1571 | |
| 617 | V | A | 0.0000 | |
| 618 | L | A | 0.0000 | |
| 619 | D | A | -1.8243 | |
| 620 | I | A | -0.1859 | |
| 621 | D | A | -0.6737 | |
| 622 | L | A | -0.9147 | |
| 623 | H | A | -1.7480 | |
| 624 | A | A | 0.0000 | |
| 625 | Q | A | -1.9101 | |
| 626 | I | A | -0.8280 | |
| 627 | H | A | -0.3865 | |
| 628 | F | A | 0.0000 | |
| 629 | G | A | 0.0000 | |
| 630 | R | A | 0.1674 | |
| 631 | V | A | 0.0000 | |
| 632 | F | A | 0.3959 | |
| 633 | M | A | 0.0000 | |
| 634 | K | A | -0.3694 | |
| 635 | P | A | -0.2077 | |
| 636 | G | A | 0.0000 | |
| 637 | L | A | 0.5893 | |
| 638 | P | A | 0.2444 | |
| 639 | T | A | 0.0000 | |
| 640 | T | A | 0.0000 | |
| 641 | F | A | 0.0000 | |
| 642 | A | A | 0.0000 | |
| 643 | T | A | 0.0000 | |
| 644 | L | A | -1.1052 | |
| 645 | D | A | -1.9193 | |
| 646 | I | A | -0.6545 | |
| 647 | D | A | -1.6192 | |
| 648 | G | A | -0.9043 | |
| 649 | V | A | 0.2841 | |
| 650 | R | A | -0.5019 | |
| 651 | K | A | -0.4178 | |
| 652 | I | A | 0.0000 | |
| 653 | I | A | 0.0000 | |
| 654 | F | A | 0.0000 | |
| 655 | A | A | 0.0000 | |
| 656 | L | A | 0.0000 | |
| 657 | P | A | 0.0000 | |
| 658 | G | A | -0.9019 | |
| 659 | N | A | -1.1646 | |
| 660 | P | A | -0.5000 | |
| 661 | V | A | 0.0000 | |
| 662 | S | A | 0.0000 | |
| 663 | A | A | 0.0000 | |
| 664 | V | A | 0.0000 | |
| 665 | V | A | 0.0000 | |
| 666 | T | A | 0.0000 | |
| 667 | C | A | 0.0000 | |
| 668 | N | A | 0.0000 | |
| 669 | L | A | 0.0000 | |
| 670 | F | A | 0.0000 | |
| 671 | V | A | 0.0000 | |
| 672 | V | A | 0.0000 | |
| 673 | P | A | 0.0000 | |
| 674 | A | A | 0.0000 | |
| 675 | L | A | 0.0000 | |
| 676 | R | A | -0.5524 | |
| 677 | K | A | -0.2615 | |
| 678 | M | A | 0.0000 | |
| 679 | Q | A | 0.0000 | |
| 680 | G | A | 0.0518 | |
| 681 | I | A | 0.0531 | |
| 682 | L | A | 0.6827 | |
| 683 | D | A | -1.2468 | |
| 684 | P | A | 0.0000 | |
| 685 | R | A | -1.9848 | |
| 686 | P | A | -0.7853 | |
| 687 | T | A | 0.1833 | |
| 688 | I | A | 0.3749 | |
| 689 | I | A | -0.0960 | |
| 690 | K | A | -1.5829 | |
| 691 | A | A | 0.0000 | |
| 692 | R | A | -1.5870 | |
| 693 | L | A | 0.0000 | |
| 694 | S | A | -1.5475 | |
| 695 | C | A | -1.8729 | |
| 696 | D | A | -3.5250 | |
| 697 | V | A | 0.0000 | |
| 698 | K | A | -2.8569 | |
| 699 | L | A | 0.0000 | |
| 700 | D | A | -1.4597 | |
| 701 | P | A | -0.8527 | |
| 702 | R | A | -0.7753 | |
| 703 | P | A | -0.6204 | |
| 704 | E | A | -0.7928 | |
| 705 | Y | A | 0.0000 | |
| 706 | H | A | 0.0000 | |
| 707 | R | A | 0.0000 | |
| 708 | C | A | 0.0000 | |
| 709 | I | A | 0.0143 | |
| 710 | L | A | 0.0000 | |
| 711 | T | A | 0.2324 | |
| 712 | W | A | 0.0439 | |
| 713 | H | A | -1.4204 | |
| 714 | H | A | -2.0386 | |
| 715 | Q | A | -2.1216 | |
| 716 | E | A | -1.6513 | |
| 717 | P | A | -0.9780 | |
| 718 | L | A | -0.3615 | |
| 719 | P | A | 0.0000 | |
| 720 | W | A | -0.6102 | |
| 721 | A | A | 0.0000 | |
| 722 | Q | A | -1.0230 | |
| 723 | S | A | -0.8533 | |
| 724 | T | A | -0.8442 | |
| 725 | G | A | -0.9964 | |
| 726 | N | A | -1.2377 | |
| 727 | Q | A | -0.4749 | |
| 728 | M | A | 0.2244 | |
| 729 | S | A | -0.3818 | |
| 730 | S | A | -0.3847 | |
| 731 | R | A | -0.3192 | |
| 732 | L | A | 0.0273 | |
| 733 | M | A | 0.1667 | |
| 734 | S | A | 0.0000 | |
| 735 | M | A | -0.5512 | |
| 736 | R | A | -1.5012 | |
| 737 | S | A | -0.9077 | |
| 738 | A | A | -0.5311 | |
| 739 | N | A | -0.2142 | |
| 740 | G | A | 0.0000 | |
| 741 | L | A | 0.0000 | |
| 742 | L | A | 0.0000 | |
| 743 | M | A | -0.1088 | |
| 744 | L | A | 0.0000 | |
| 745 | P | A | -0.6514 | |
| 746 | P | A | -1.0449 | |
| 747 | K | A | -1.9560 | |
| 748 | T | A | -1.5290 | |
| 749 | E | A | -2.1026 | |
| 750 | Q | A | -1.6650 | |
| 751 | Y | A | -0.4734 | |
| 752 | V | A | -1.0787 | |
| 753 | E | A | -2.7465 | |
| 754 | L | A | -2.2744 | |
| 755 | H | A | -3.3445 | |
| 756 | K | A | -3.0171 | |
| 757 | G | A | -1.8019 | |
| 758 | E | A | -1.9382 | |
| 759 | V | A | -0.4997 | |
| 760 | V | A | 0.0000 | |
| 761 | D | A | -1.1179 | |
| 762 | V | A | 0.0000 | |
| 763 | M | A | 0.0000 | |
| 764 | V | A | 0.5503 | |
| 765 | I | A | 0.2816 | |
| 766 | G | A | -0.7100 | |
| 767 | R | A | -1.0922 | |
| 768 | L | A | 0.8097 |
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 | -0.3517 | 7.5319 | View | CSV | PDB |
| 4.5 | -0.4365 | 7.5319 | View | CSV | PDB |
| 5.0 | -0.5412 | 7.5319 | View | CSV | PDB |
| 5.5 | -0.648 | 7.5319 | View | CSV | PDB |
| 6.0 | -0.7381 | 7.5319 | View | CSV | PDB |
| 6.5 | -0.7991 | 7.5319 | View | CSV | PDB |
| 7.0 | -0.8306 | 7.5319 | View | CSV | PDB |
| 7.5 | -0.8413 | 7.5319 | View | CSV | PDB |
| 8.0 | -0.8398 | 7.5319 | View | CSV | PDB |
| 8.5 | -0.8279 | 7.5319 | View | CSV | PDB |
| 9.0 | -0.8039 | 7.5319 | 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