| Chain sequence(s) | MATEGMILTNHDHQIRVGVLTVSDSCFRNLAEDRSGINLKDLVQDPSLLGGTISAYKIVPDEIEEIKETLIDWCDEKELNLILTTGGTGFAPRDVTPEATKEVIEREAPGMALAMLMGSLNVTPLGMLSRPVCGIRGKTLIINLPGSKKGSQECFQFILPALPHAIDLLRDAIVKVKEVHDELEDLPSPPPPLSPPPTTSPHKQTEDKGVQCEEEEEEKKDSGVASTEDSSSSHITAAALAAKIPDSIISRGVQVLPRDTASLSTTPSESPRAQATSRLSTASCPTPKQIRRPDESKGVASRVGSLKARLPSCSSTYSVSEVQSRCSSKENILRASHSAVDITKVARRHRMSPFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGVSMGEKDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLDPRPEYHRCILTWHHQEPLPWAQSTGNQMSSRLMSMRSANGLLMLPPKTEQYVELHKGEVVDVMVIGRL 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 (00:10:02)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/990168d7ca5c9d/tmp/folded.pdb (00:10:02)
[INFO] Main: Simulation completed successfully. (00:21:56)
|
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 | 0.8714 | |
| 2 | A | A | 0.1288 | |
| 3 | T | A | -0.6640 | |
| 4 | E | A | -1.3565 | |
| 5 | G | A | -0.1484 | |
| 6 | M | A | 1.6401 | |
| 7 | I | A | 2.4662 | |
| 8 | L | A | 1.4956 | |
| 9 | T | A | -0.1398 | |
| 10 | N | A | -1.9279 | |
| 11 | H | A | -2.4402 | |
| 12 | D | A | -2.3345 | |
| 13 | H | A | -2.3774 | |
| 14 | Q | A | -1.9973 | |
| 15 | I | A | -0.9891 | |
| 16 | R | A | -1.1875 | |
| 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 | -0.1849 | |
| 24 | D | A | -0.3435 | |
| 25 | S | A | -0.3226 | |
| 26 | C | A | 0.0000 | |
| 27 | F | A | 0.3032 | |
| 28 | R | A | -1.4052 | |
| 29 | N | A | -1.3483 | |
| 30 | L | A | 0.2069 | |
| 31 | A | A | -0.8895 | |
| 32 | E | A | -2.2172 | |
| 33 | D | A | 0.0000 | |
| 34 | R | A | -2.6891 | |
| 35 | S | A | 0.0000 | |
| 36 | G | A | 0.0000 | |
| 37 | I | A | -0.7030 | |
| 38 | N | A | -1.4184 | |
| 39 | L | A | 0.0000 | |
| 40 | K | A | -1.1619 | |
| 41 | D | A | -2.2368 | |
| 42 | L | A | -1.4636 | |
| 43 | V | A | 0.0000 | |
| 44 | Q | A | -2.0072 | |
| 45 | D | A | -1.7898 | |
| 46 | P | A | -1.0802 | |
| 47 | S | A | -0.5510 | |
| 48 | L | A | -0.5741 | |
| 49 | L | A | 0.0000 | |
| 50 | G | A | -1.1170 | |
| 51 | G | A | 0.0000 | |
| 52 | T | A | -0.6161 | |
| 53 | I | A | -0.2049 | |
| 54 | S | A | -0.1761 | |
| 55 | A | A | -0.1295 | |
| 56 | Y | A | 0.2328 | |
| 57 | K | A | -0.3519 | |
| 58 | I | A | 0.1870 | |
| 59 | V | A | 0.0000 | |
| 60 | P | A | 0.0000 | |
| 61 | D | A | 0.0000 | |
| 62 | E | A | -1.4933 | |
| 63 | I | A | -1.8134 | |
| 64 | E | A | -3.0973 | |
| 65 | E | A | -2.6384 | |
| 66 | I | A | 0.0000 | |
| 67 | K | A | -2.8382 | |
| 68 | E | A | -2.9345 | |
| 69 | T | A | 0.0000 | |
| 70 | L | A | 0.0000 | |
| 71 | I | A | -1.7266 | |
| 72 | D | A | -3.0387 | |
| 73 | W | A | 0.0000 | |
| 74 | C | A | 0.0000 | |
| 75 | D | A | -3.4544 | |
| 76 | E | A | -3.6160 | |
| 77 | K | A | -2.9849 | |
| 78 | E | A | -3.0619 | |
| 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 | -0.4847 | |
| 88 | T | A | 0.0000 | |
| 89 | G | A | 0.7953 | |
| 90 | F | A | 1.8275 | |
| 91 | A | A | 0.5987 | |
| 92 | P | A | -0.2299 | |
| 93 | R | A | -0.8033 | |
| 94 | D | A | -0.4627 | |
| 95 | V | A | -0.3602 | |
| 96 | T | A | 0.0000 | |
| 97 | P | A | 0.0000 | |
| 98 | E | A | -1.8854 | |
| 99 | A | A | 0.0000 | |
| 100 | T | A | 0.0000 | |
| 101 | K | A | -3.3705 | |
| 102 | E | A | -3.1387 | |
| 103 | V | A | 0.0000 | |
| 104 | I | A | -2.6540 | |
| 105 | E | A | -3.6227 | |
| 106 | R | A | -3.8062 | |
| 107 | E | A | -3.3913 | |
| 108 | A | A | -1.2884 | |
| 109 | P | A | -0.7949 | |
| 110 | G | A | -0.2385 | |
| 111 | M | A | 0.2651 | |
| 112 | A | A | 0.3529 | |
| 113 | L | A | 1.4004 | |
| 114 | A | A | 1.0145 | |
| 115 | M | A | 0.0000 | |
| 116 | L | A | 1.2131 | |
| 117 | M | A | 1.3308 | |
| 118 | G | A | 0.5242 | |
| 119 | S | A | 1.0438 | |
| 120 | L | A | 1.1229 | |
| 121 | N | A | -0.0849 | |
| 122 | V | A | 1.4015 | |
| 123 | T | A | 1.1493 | |
| 124 | P | A | 1.1723 | |
| 125 | L | A | 2.3475 | |
| 126 | G | A | 1.7034 | |
| 127 | M | A | 1.9467 | |
| 128 | L | A | 2.2366 | |
| 129 | S | A | 1.0491 | |
| 130 | R | A | 0.2370 | |
| 131 | P | A | 0.0700 | |
| 132 | V | A | 0.0000 | |
| 133 | C | A | 0.0000 | |
| 134 | G | A | 0.0000 | |
| 135 | I | A | -1.9199 | |
| 136 | R | A | -1.9744 | |
| 137 | G | A | -1.9851 | |
| 138 | K | A | -1.7022 | |
| 139 | T | A | 0.0000 | |
| 140 | L | A | 0.0000 | |
| 141 | I | A | 0.0000 | |
| 142 | I | A | 0.0000 | |
| 143 | N | A | 0.0000 | |
| 144 | L | A | 0.0000 | |
| 145 | P | A | -0.8892 | |
| 146 | G | A | -1.3115 | |
| 147 | S | A | -1.8781 | |
| 148 | K | A | -2.5935 | |
| 149 | K | A | -2.8649 | |
| 150 | G | A | -1.6537 | |
| 151 | S | A | 0.0000 | |
| 152 | Q | A | -1.7689 | |
| 153 | E | A | -1.5278 | |
| 154 | C | A | 0.0000 | |
| 155 | F | A | 0.0000 | |
| 156 | Q | A | -0.8516 | |
| 157 | F | A | -0.0012 | |
| 158 | I | A | 0.0000 | |
| 159 | L | A | -0.1144 | |
| 160 | P | A | -0.1929 | |
| 161 | A | A | -0.0939 | |
| 162 | L | A | 0.0000 | |
| 163 | P | A | 0.0421 | |
| 164 | H | A | -0.2631 | |
| 165 | A | A | 0.3727 | |
| 166 | I | A | 0.0000 | |
| 167 | D | A | 0.0000 | |
| 168 | L | A | 0.6827 | |
| 169 | L | A | -0.2728 | |
| 170 | R | A | -0.6754 | |
| 171 | D | A | -0.7931 | |
| 172 | A | A | 0.4633 | |
| 173 | I | A | 1.4668 | |
| 174 | V | A | 1.1800 | |
| 175 | K | A | -0.5942 | |
| 176 | V | A | -0.6038 | |
| 177 | K | A | -2.1684 | |
| 178 | E | A | -3.0155 | |
| 179 | V | A | -2.4966 | |
| 180 | H | A | -3.3550 | |
| 181 | D | A | -4.4582 | |
| 182 | E | A | -3.7348 | |
| 183 | L | A | -1.8565 | |
| 184 | E | A | -3.2210 | |
| 185 | D | A | -2.9375 | |
| 186 | L | A | -0.8217 | |
| 187 | P | A | -0.6635 | |
| 188 | S | A | -0.8091 | |
| 189 | P | A | -0.4985 | |
| 190 | P | A | -0.3531 | |
| 191 | P | A | -0.1807 | |
| 192 | P | A | 0.1767 | |
| 193 | L | A | 1.0384 | |
| 194 | S | A | 0.3658 | |
| 195 | P | A | 0.2187 | |
| 196 | P | A | -0.3312 | |
| 197 | P | A | -0.4873 | |
| 198 | T | A | -0.4261 | |
| 199 | T | A | -0.5156 | |
| 200 | S | A | -0.8756 | |
| 201 | P | A | -1.4934 | |
| 202 | H | A | -2.3209 | |
| 203 | K | A | -2.8772 | |
| 204 | Q | A | -3.0100 | |
| 205 | T | A | -2.4743 | |
| 206 | E | A | -3.5264 | |
| 207 | D | A | -3.8659 | |
| 208 | K | A | -2.7974 | |
| 209 | G | A | -1.0403 | |
| 210 | V | A | 0.7519 | |
| 211 | Q | A | -0.4510 | |
| 212 | C | A | -0.7800 | |
| 213 | E | A | -2.9561 | |
| 214 | E | A | -3.8807 | |
| 215 | E | A | -4.3645 | |
| 216 | E | A | -4.3918 | |
| 217 | E | A | -4.3459 | |
| 218 | E | A | -4.3023 | |
| 219 | K | A | -4.2027 | |
| 220 | K | A | -3.9399 | |
| 221 | D | A | -3.3016 | |
| 222 | S | A | -1.3045 | |
| 223 | G | A | -0.1009 | |
| 224 | V | A | 1.4889 | |
| 225 | A | A | 0.8081 | |
| 226 | S | A | -0.2286 | |
| 227 | T | A | -1.4267 | |
| 228 | E | A | -2.9372 | |
| 229 | D | A | -2.9618 | |
| 230 | S | A | -1.6086 | |
| 231 | S | A | -0.8399 | |
| 232 | S | A | -0.6923 | |
| 233 | S | A | -0.4474 | |
| 234 | H | A | -0.1566 | |
| 235 | I | A | 1.4569 | |
| 236 | T | A | 0.7129 | |
| 237 | A | A | 0.4581 | |
| 238 | A | A | 0.4288 | |
| 239 | A | A | 0.9286 | |
| 240 | L | A | 1.4591 | |
| 241 | A | A | 0.6658 | |
| 242 | A | A | 0.0480 | |
| 243 | K | A | -0.7960 | |
| 244 | I | A | 0.6305 | |
| 245 | P | A | -0.4245 | |
| 246 | D | A | -0.9588 | |
| 247 | S | A | 0.3272 | |
| 248 | I | A | 2.0766 | |
| 249 | I | A | 2.1778 | |
| 250 | S | A | 0.3028 | |
| 251 | R | A | -1.3476 | |
| 252 | G | A | -0.7640 | |
| 253 | V | A | 1.2712 | |
| 254 | Q | A | 0.4600 | |
| 255 | V | A | 1.9800 | |
| 256 | L | A | 1.4988 | |
| 257 | P | A | -0.5998 | |
| 258 | R | A | -2.2613 | |
| 259 | D | A | -2.5989 | |
| 260 | T | A | -1.2588 | |
| 261 | A | A | -0.3688 | |
| 262 | S | A | 0.3109 | |
| 263 | L | A | 1.3181 | |
| 264 | S | A | 0.4711 | |
| 265 | T | A | 0.0860 | |
| 266 | T | A | -0.1600 | |
| 267 | P | A | -0.7562 | |
| 268 | S | A | -1.2756 | |
| 269 | E | A | -2.1279 | |
| 270 | S | A | -1.6746 | |
| 271 | P | A | -1.6318 | |
| 272 | R | A | -2.2786 | |
| 273 | A | A | -1.4983 | |
| 274 | Q | A | -1.8920 | |
| 275 | A | A | -1.0498 | |
| 276 | T | A | -0.7873 | |
| 277 | S | A | -0.7732 | |
| 278 | R | A | -1.2735 | |
| 279 | L | A | 0.4369 | |
| 280 | S | A | -0.0976 | |
| 281 | T | A | 0.0415 | |
| 282 | A | A | 0.2291 | |
| 283 | S | A | 0.0456 | |
| 284 | C | A | 0.4617 | |
| 285 | P | A | -0.2815 | |
| 286 | T | A | -0.7631 | |
| 287 | P | A | -1.1493 | |
| 288 | K | A | -2.1298 | |
| 289 | Q | A | -1.8475 | |
| 290 | I | A | -0.4728 | |
| 291 | R | A | -2.5682 | |
| 292 | R | A | -3.1085 | |
| 293 | P | A | -2.7097 | |
| 294 | D | A | -3.4943 | |
| 295 | E | A | -3.4392 | |
| 296 | S | A | -2.4530 | |
| 297 | K | A | -2.0631 | |
| 298 | G | A | -0.4577 | |
| 299 | V | A | 1.1765 | |
| 300 | A | A | 0.3709 | |
| 301 | S | A | -0.3501 | |
| 302 | R | A | -1.1402 | |
| 303 | V | A | 0.5180 | |
| 304 | G | A | 0.2081 | |
| 305 | S | A | 0.3588 | |
| 306 | L | A | 0.5417 | |
| 307 | K | A | -1.3715 | |
| 308 | A | A | -1.1569 | |
| 309 | R | A | -1.4922 | |
| 310 | L | A | 0.5069 | |
| 311 | P | A | 0.1269 | |
| 312 | S | A | 0.3239 | |
| 313 | C | A | 0.4274 | |
| 314 | S | A | -0.0312 | |
| 315 | S | A | 0.0594 | |
| 316 | T | A | 0.3712 | |
| 317 | Y | A | 1.4941 | |
| 318 | S | A | 1.2499 | |
| 319 | V | A | 1.4669 | |
| 320 | S | A | -0.0462 | |
| 321 | E | A | -1.0180 | |
| 322 | V | A | 0.1900 | |
| 323 | Q | A | -1.2938 | |
| 324 | S | A | -1.3414 | |
| 325 | R | A | -1.8625 | |
| 326 | C | A | -0.5720 | |
| 327 | S | A | -0.9321 | |
| 328 | S | A | -1.7579 | |
| 329 | K | A | -2.6393 | |
| 330 | E | A | -2.6029 | |
| 331 | N | A | -1.4187 | |
| 332 | I | A | 0.8793 | |
| 333 | L | A | 0.9504 | |
| 334 | R | A | -1.0390 | |
| 335 | A | A | -0.7664 | |
| 336 | S | A | -1.2576 | |
| 337 | H | A | -1.8948 | |
| 338 | S | A | -1.2094 | |
| 339 | A | A | -0.2234 | |
| 340 | V | A | 0.0000 | |
| 341 | D | A | -0.4849 | |
| 342 | I | A | 0.4817 | |
| 343 | T | A | -0.0799 | |
| 344 | K | A | -1.1628 | |
| 345 | V | A | -0.4340 | |
| 346 | A | A | -1.2535 | |
| 347 | R | A | -2.4971 | |
| 348 | R | A | -1.9430 | |
| 349 | H | A | -2.0963 | |
| 350 | R | A | -2.0790 | |
| 351 | M | A | -0.1381 | |
| 352 | S | A | -0.1174 | |
| 353 | P | A | -0.2310 | |
| 354 | F | A | 0.3011 | |
| 355 | P | A | 0.3726 | |
| 356 | L | A | 1.0370 | |
| 357 | T | A | 0.0000 | |
| 358 | S | A | -0.7852 | |
| 359 | M | A | -0.7956 | |
| 360 | D | A | -1.9838 | |
| 361 | K | A | -1.8086 | |
| 362 | A | A | 0.0000 | |
| 363 | F | A | -0.6013 | |
| 364 | I | A | 0.1332 | |
| 365 | T | A | -0.4855 | |
| 366 | V | A | 0.0000 | |
| 367 | L | A | -0.2635 | |
| 368 | E | A | -1.2158 | |
| 369 | M | A | -0.2742 | |
| 370 | T | A | 0.0000 | |
| 371 | P | A | 0.4950 | |
| 372 | V | A | 1.4897 | |
| 373 | L | A | 0.4564 | |
| 374 | G | A | -0.3858 | |
| 375 | T | A | -0.3532 | |
| 376 | E | A | 0.0551 | |
| 377 | I | A | 0.8998 | |
| 378 | I | A | -0.8301 | |
| 379 | N | A | -2.0258 | |
| 380 | Y | A | -1.8655 | |
| 381 | R | A | -2.9149 | |
| 382 | D | A | -2.7723 | |
| 383 | G | A | 0.0000 | |
| 384 | M | A | -0.4498 | |
| 385 | G | A | -0.4408 | |
| 386 | R | A | -0.7742 | |
| 387 | V | A | 0.0000 | |
| 388 | L | A | 0.0000 | |
| 389 | A | A | -1.3983 | |
| 390 | Q | A | -1.6589 | |
| 391 | D | A | -1.5509 | |
| 392 | V | A | 0.0000 | |
| 393 | Y | A | -0.3846 | |
| 394 | A | A | 0.0000 | |
| 395 | K | A | -3.3105 | |
| 396 | D | A | -3.5582 | |
| 397 | N | A | -2.8645 | |
| 398 | L | A | -1.5047 | |
| 399 | P | A | -0.6076 | |
| 400 | P | A | -0.6697 | |
| 401 | F | A | 0.5177 | |
| 402 | P | A | 0.3548 | |
| 403 | A | A | 0.0000 | |
| 404 | S | A | 0.0000 | |
| 405 | V | A | -0.1694 | |
| 406 | K | A | -0.9568 | |
| 407 | D | A | -1.6047 | |
| 408 | G | A | 0.0000 | |
| 409 | Y | A | 0.0000 | |
| 410 | A | A | 0.0000 | |
| 411 | V | A | 0.0000 | |
| 412 | R | A | -1.3975 | |
| 413 | A | A | 0.0000 | |
| 414 | A | A | -1.1451 | |
| 415 | D | A | -1.2015 | |
| 416 | G | A | -1.1764 | |
| 417 | P | A | -0.7742 | |
| 418 | G | A | -1.1925 | |
| 419 | D | A | -1.6340 | |
| 420 | R | A | -0.7213 | |
| 421 | F | A | 0.5645 | |
| 422 | I | A | 0.0000 | |
| 423 | I | A | -0.0514 | |
| 424 | G | A | -1.2253 | |
| 425 | E | A | -2.6005 | |
| 426 | S | A | 0.0000 | |
| 427 | Q | A | -1.8964 | |
| 428 | A | A | -1.2935 | |
| 429 | G | A | -1.4824 | |
| 430 | E | A | -2.3704 | |
| 431 | Q | A | -2.0310 | |
| 432 | P | A | -1.5397 | |
| 433 | T | A | -0.8189 | |
| 434 | Q | A | -0.9571 | |
| 435 | T | A | -0.0488 | |
| 436 | V | A | 0.0000 | |
| 437 | M | A | 0.4305 | |
| 438 | P | A | -0.2454 | |
| 439 | G | A | -0.4359 | |
| 440 | Q | A | -0.1116 | |
| 441 | V | A | 0.0000 | |
| 442 | M | A | 0.0000 | |
| 443 | R | A | -1.3913 | |
| 444 | V | A | 0.0000 | |
| 445 | T | A | -1.1401 | |
| 446 | T | A | -0.7656 | |
| 447 | G | A | -0.3715 | |
| 448 | A | A | 0.0000 | |
| 449 | P | A | 0.0000 | |
| 450 | I | A | 0.0000 | |
| 451 | P | A | 0.0000 | |
| 452 | C | A | 0.4076 | |
| 453 | G | A | -0.0916 | |
| 454 | A | A | -0.4688 | |
| 455 | D | A | -1.5098 | |
| 456 | A | A | 0.0000 | |
| 457 | V | A | 0.0000 | |
| 458 | V | A | 0.0000 | |
| 459 | Q | A | -1.1765 | |
| 460 | V | A | -0.9684 | |
| 461 | E | A | -2.0247 | |
| 462 | D | A | -1.2212 | |
| 463 | T | A | -1.0285 | |
| 464 | E | A | -1.6548 | |
| 465 | L | A | -0.9550 | |
| 466 | I | A | -1.3065 | |
| 467 | R | A | -3.2239 | |
| 468 | E | A | -4.0487 | |
| 469 | S | A | -3.5315 | |
| 470 | D | A | -3.7026 | |
| 471 | D | A | -3.4794 | |
| 472 | G | A | -3.1693 | |
| 473 | T | A | -2.3148 | |
| 474 | E | A | -3.5137 | |
| 475 | E | A | -2.4038 | |
| 476 | L | A | -1.3142 | |
| 477 | E | A | -1.6890 | |
| 478 | V | A | 0.0000 | |
| 479 | R | A | -1.4554 | |
| 480 | I | A | 0.0000 | |
| 481 | L | A | -0.0950 | |
| 482 | V | A | -0.1761 | |
| 483 | Q | A | -1.5113 | |
| 484 | A | A | 0.0000 | |
| 485 | R | A | -2.6458 | |
| 486 | P | A | -1.9460 | |
| 487 | G | A | -1.6673 | |
| 488 | Q | A | -1.5495 | |
| 489 | D | A | -1.0446 | |
| 490 | I | A | -0.5021 | |
| 491 | R | A | -0.6672 | |
| 492 | P | A | -0.2553 | |
| 493 | I | A | 0.1209 | |
| 494 | G | A | 0.0000 | |
| 495 | H | A | -1.8353 | |
| 496 | D | A | -2.3798 | |
| 497 | I | A | -2.5030 | |
| 498 | K | A | -3.7823 | |
| 499 | R | A | -4.0226 | |
| 500 | G | A | -2.6361 | |
| 501 | E | A | -2.2839 | |
| 502 | C | A | -0.6417 | |
| 503 | V | A | -0.0678 | |
| 504 | L | A | 0.0000 | |
| 505 | A | A | -1.0786 | |
| 506 | K | A | -2.4267 | |
| 507 | G | A | -1.0502 | |
| 508 | T | A | -0.9301 | |
| 509 | H | A | -0.6911 | |
| 510 | M | A | 0.0000 | |
| 511 | G | A | -0.3236 | |
| 512 | P | A | -0.4984 | |
| 513 | S | A | -0.3798 | |
| 514 | E | A | -0.3411 | |
| 515 | I | A | -0.5683 | |
| 516 | G | A | -0.5197 | |
| 517 | L | A | 0.1255 | |
| 518 | L | A | 0.0000 | |
| 519 | A | A | -0.4372 | |
| 520 | T | A | -0.1414 | |
| 521 | V | A | 0.0000 | |
| 522 | G | A | -0.7589 | |
| 523 | V | A | -0.4547 | |
| 524 | T | A | -1.2884 | |
| 525 | E | A | -2.0534 | |
| 526 | V | A | 0.0000 | |
| 527 | E | A | -1.0313 | |
| 528 | V | A | 0.0000 | |
| 529 | N | A | -0.4514 | |
| 530 | K | A | -0.7215 | |
| 531 | F | A | -0.3878 | |
| 532 | P | A | 0.0000 | |
| 533 | V | A | -0.0839 | |
| 534 | V | A | 0.0000 | |
| 535 | A | A | 0.0000 | |
| 536 | V | A | 0.0000 | |
| 537 | M | A | 0.0000 | |
| 538 | S | A | 0.0000 | |
| 539 | T | A | 0.0000 | |
| 540 | G | A | 0.0000 | |
| 541 | N | A | -1.9795 | |
| 542 | E | A | -1.5325 | |
| 543 | L | A | -0.4307 | |
| 544 | L | A | -0.7372 | |
| 545 | N | A | -1.4545 | |
| 546 | P | A | -1.7221 | |
| 547 | E | A | -2.8300 | |
| 548 | D | A | -2.1889 | |
| 549 | D | A | -1.6378 | |
| 550 | L | A | 0.7529 | |
| 551 | L | A | 1.1368 | |
| 552 | P | A | 0.3874 | |
| 553 | G | A | -0.3507 | |
| 554 | K | A | -0.1598 | |
| 555 | I | A | 0.7474 | |
| 556 | R | A | -0.7069 | |
| 557 | D | A | 0.0000 | |
| 558 | S | A | -0.3742 | |
| 559 | N | A | -0.4824 | |
| 560 | R | A | 0.0000 | |
| 561 | S | A | -0.4323 | |
| 562 | T | A | -0.2110 | |
| 563 | L | A | 0.0000 | |
| 564 | L | A | -0.6914 | |
| 565 | A | A | -0.9902 | |
| 566 | T | A | -1.0786 | |
| 567 | I | A | 0.0000 | |
| 568 | Q | A | -2.3602 | |
| 569 | E | A | -2.7208 | |
| 570 | H | A | -1.9952 | |
| 571 | G | A | -1.5957 | |
| 572 | Y | A | 0.0000 | |
| 573 | P | A | -0.3022 | |
| 574 | T | A | -0.5308 | |
| 575 | I | A | -0.4792 | |
| 576 | N | A | -0.9719 | |
| 577 | L | A | -0.4700 | |
| 578 | G | A | -0.1619 | |
| 579 | I | A | -0.0491 | |
| 580 | V | A | 0.0000 | |
| 581 | G | A | -1.4023 | |
| 582 | D | A | -2.0191 | |
| 583 | N | A | -1.4633 | |
| 584 | P | A | 0.0000 | |
| 585 | D | A | -2.1077 | |
| 586 | D | A | -2.4121 | |
| 587 | L | A | 0.0000 | |
| 588 | L | A | 0.0000 | |
| 589 | N | A | -2.7780 | |
| 590 | A | A | -1.5940 | |
| 591 | L | A | 0.0000 | |
| 592 | N | A | -2.2020 | |
| 593 | E | A | -2.3429 | |
| 594 | G | A | 0.0000 | |
| 595 | I | A | -1.2267 | |
| 596 | S | A | -1.6309 | |
| 597 | R | A | -2.2034 | |
| 598 | A | A | 0.0000 | |
| 599 | D | A | -0.3934 | |
| 600 | V | A | 0.0000 | |
| 601 | I | A | 0.0000 | |
| 602 | I | A | 0.0000 | |
| 603 | T | A | 0.0000 | |
| 604 | S | A | 0.0000 | |
| 605 | G | A | 0.0000 | |
| 606 | G | A | -1.1129 | |
| 607 | V | A | 0.0000 | |
| 608 | S | A | -0.5191 | |
| 609 | M | A | -0.7041 | |
| 610 | G | A | -1.8854 | |
| 611 | E | A | -2.3664 | |
| 612 | K | A | -2.5372 | |
| 613 | D | A | -1.7700 | |
| 614 | Y | A | 0.0000 | |
| 615 | L | A | 0.0000 | |
| 616 | K | A | 0.0000 | |
| 617 | Q | A | -0.8010 | |
| 618 | V | A | 0.0000 | |
| 619 | L | A | 0.0000 | |
| 620 | D | A | -1.8774 | |
| 621 | I | A | -0.2271 | |
| 622 | D | A | -0.8674 | |
| 623 | L | A | -1.0719 | |
| 624 | H | A | -1.7724 | |
| 625 | A | A | 0.0000 | |
| 626 | Q | A | -1.9300 | |
| 627 | I | A | -0.8411 | |
| 628 | H | A | -0.4060 | |
| 629 | F | A | 0.0000 | |
| 630 | G | A | 0.0000 | |
| 631 | R | A | 0.1846 | |
| 632 | V | A | 0.0000 | |
| 633 | F | A | 0.4285 | |
| 634 | M | A | 0.0000 | |
| 635 | K | A | -0.2374 | |
| 636 | P | A | 0.0000 | |
| 637 | G | A | 0.0000 | |
| 638 | L | A | 0.6601 | |
| 639 | P | A | 0.3153 | |
| 640 | T | A | 0.0000 | |
| 641 | T | A | 0.0000 | |
| 642 | F | A | 0.0000 | |
| 643 | A | A | 0.0000 | |
| 644 | T | A | 0.0000 | |
| 645 | L | A | -1.1788 | |
| 646 | D | A | -2.0484 | |
| 647 | I | A | -0.8880 | |
| 648 | D | A | -1.7349 | |
| 649 | G | A | -0.9938 | |
| 650 | V | A | 0.1702 | |
| 651 | R | A | -0.6128 | |
| 652 | K | A | -0.5074 | |
| 653 | I | A | 0.0000 | |
| 654 | I | A | 0.0000 | |
| 655 | F | A | 0.0000 | |
| 656 | A | A | 0.0000 | |
| 657 | L | A | 0.0000 | |
| 658 | P | A | 0.0000 | |
| 659 | G | A | -0.8518 | |
| 660 | N | A | -1.1716 | |
| 661 | P | A | -0.6298 | |
| 662 | V | A | 0.0000 | |
| 663 | S | A | 0.0000 | |
| 664 | A | A | 0.0000 | |
| 665 | V | A | 0.0000 | |
| 666 | V | A | 0.0000 | |
| 667 | T | A | 0.0000 | |
| 668 | C | A | 0.0000 | |
| 669 | N | A | 0.0000 | |
| 670 | L | A | 0.0000 | |
| 671 | F | A | 0.0000 | |
| 672 | V | A | 0.0000 | |
| 673 | V | A | 0.0000 | |
| 674 | P | A | 0.0000 | |
| 675 | A | A | 0.0000 | |
| 676 | L | A | 0.0000 | |
| 677 | R | A | -0.6556 | |
| 678 | K | A | -0.3046 | |
| 679 | M | A | 0.0000 | |
| 680 | Q | A | 0.0000 | |
| 681 | G | A | 0.0314 | |
| 682 | I | A | 0.0521 | |
| 683 | L | A | 0.7216 | |
| 684 | D | A | -1.1587 | |
| 685 | P | A | 0.0000 | |
| 686 | R | A | -2.0159 | |
| 687 | P | A | -0.8532 | |
| 688 | T | A | 0.0623 | |
| 689 | I | A | 0.2455 | |
| 690 | I | A | -0.1183 | |
| 691 | K | A | -1.7642 | |
| 692 | A | A | 0.0000 | |
| 693 | R | A | -1.4070 | |
| 694 | L | A | 0.0000 | |
| 695 | S | A | -1.4375 | |
| 696 | C | A | -1.7616 | |
| 697 | D | A | -3.4809 | |
| 698 | V | A | 0.0000 | |
| 699 | K | A | -2.8365 | |
| 700 | L | A | 0.0000 | |
| 701 | D | A | -1.4121 | |
| 702 | P | A | -0.8278 | |
| 703 | R | A | -0.6862 | |
| 704 | P | A | -0.4870 | |
| 705 | E | A | 0.0000 | |
| 706 | Y | A | 0.0000 | |
| 707 | H | A | 0.0000 | |
| 708 | R | A | 0.0000 | |
| 709 | C | A | 0.0000 | |
| 710 | I | A | 0.0489 | |
| 711 | L | A | 0.0000 | |
| 712 | T | A | 0.2313 | |
| 713 | W | A | 0.0200 | |
| 714 | H | A | -1.4703 | |
| 715 | H | A | -2.0549 | |
| 716 | Q | A | -2.1307 | |
| 717 | E | A | -1.6677 | |
| 718 | P | A | -0.8912 | |
| 719 | L | A | -0.3354 | |
| 720 | P | A | 0.0000 | |
| 721 | W | A | -0.5484 | |
| 722 | A | A | 0.0000 | |
| 723 | Q | A | -0.9745 | |
| 724 | S | A | -0.8562 | |
| 725 | T | A | -0.8188 | |
| 726 | G | A | -1.1531 | |
| 727 | N | A | -1.4298 | |
| 728 | Q | A | -0.7029 | |
| 729 | M | A | -0.3053 | |
| 730 | S | A | -0.6512 | |
| 731 | S | A | -0.7511 | |
| 732 | R | A | -1.1070 | |
| 733 | L | A | -0.4193 | |
| 734 | M | A | -0.0665 | |
| 735 | S | A | 0.0000 | |
| 736 | M | A | -0.6339 | |
| 737 | R | A | -1.4760 | |
| 738 | S | A | -0.8633 | |
| 739 | A | A | -0.2719 | |
| 740 | N | A | -0.1800 | |
| 741 | G | A | 0.0000 | |
| 742 | L | A | 0.0000 | |
| 743 | L | A | 0.0000 | |
| 744 | M | A | -0.1900 | |
| 745 | L | A | 0.0000 | |
| 746 | P | A | -0.6093 | |
| 747 | P | A | -0.7625 | |
| 748 | K | A | -1.8141 | |
| 749 | T | A | -1.4635 | |
| 750 | E | A | -2.0673 | |
| 751 | Q | A | -1.6426 | |
| 752 | Y | A | -0.4419 | |
| 753 | V | A | -1.0803 | |
| 754 | E | A | -2.7580 | |
| 755 | L | A | -2.2390 | |
| 756 | H | A | -3.2592 | |
| 757 | K | A | -2.8385 | |
| 758 | G | A | -1.6437 | |
| 759 | E | A | -1.8139 | |
| 760 | V | A | -0.4404 | |
| 761 | V | A | 0.0000 | |
| 762 | D | A | -1.4752 | |
| 763 | V | A | 0.0000 | |
| 764 | M | A | 0.0000 | |
| 765 | V | A | 0.4679 | |
| 766 | I | A | 0.2771 | |
| 767 | G | A | -0.6819 | |
| 768 | R | A | -1.0773 | |
| 769 | L | A | 0.8189 |
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 | -0.3824 | 4.697 | View | CSV | PDB |
| 4.5 | -0.4683 | 4.6783 | View | CSV | PDB |
| 5.0 | -0.5762 | 4.6586 | View | CSV | PDB |
| 5.5 | -0.6876 | 4.6386 | View | CSV | PDB |
| 6.0 | -0.7831 | 4.6184 | View | CSV | PDB |
| 6.5 | -0.8494 | 4.5983 | View | CSV | PDB |
| 7.0 | -0.8853 | 4.5784 | View | CSV | PDB |
| 7.5 | -0.9003 | 4.5593 | View | CSV | PDB |
| 8.0 | -0.9036 | 4.5421 | View | CSV | PDB |
| 8.5 | -0.8973 | 4.5291 | View | CSV | PDB |
| 9.0 | -0.8795 | 4.5217 | 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