| Chain sequence(s) | MLLWILLLETSLCFAAGNVTGDVCKEKICSCNEIEGDLHVDCEKKGFTSLQRFTAPTSQFYHLFLHGNSLTRLFPNEFANFYNAVSLHMENNGLHEIVPGAFLGLQLVKRLHINNNKIKSFRKQTFLGLDDLEYLQADFNLLRDIDPGAFQDLNKLEVLILNDNLISTLPANVFQYVPITHLDLRGNRLKTLPYEEVLEQIPGIAEILLEDNPWDCTCDLLSLKEWLENIPKNALIGRVVCEAPTRLQGKDLNETTEQDLCPLKNRVDSSLPAPPAQEETFAPGPLPTPFKINGQDEHATPGAVPNGGTKIPGNWQLKIKPTPPIATGSARNKPPVHGLPCPGGCSCDHIPGSGLKMNCNNRNVSSLADLKPKLSNVQELFLRDNKIHSIRRSHFVDYKNLILLDLGNNNIANIENNTFKNLLDLRWLYMDSNYLDTLSREKFAGLQNLEYLNVEYNAIQLILPGTFNAMPKLRILILNNNLLRSLPVDVFAGVSLSKLSLHNNYFMYLPVAGVLDQLTSIIQIDLHGNPWECSCTIVPFKQWAERLGSEVLMSDLKCETPVNFFRKDFMLLSNDEICPQLYAKISPTLTSHSKNSTGLAETGTHSNSYLDTSRVSISVLVPGLLLVFVTSAFTVVGMLVFILRNRKRSKRRDANSSASEINSLQTVCDSSYWHNGPYNADGAHRVYDCGSHSLSD 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 (00:18:09)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5cfdc296d44a4e/tmp/folded.pdb (00:18:09)
[INFO] Main: Simulation completed successfully. (00:31:35)
|
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 | 3.1584 | |
| 2 | L | A | 4.1135 | |
| 3 | L | A | 4.1596 | |
| 4 | W | A | 3.9999 | |
| 5 | I | A | 3.6011 | |
| 6 | L | A | 3.5885 | |
| 7 | L | A | 3.2143 | |
| 8 | L | A | 2.6829 | |
| 9 | E | A | 0.9064 | |
| 10 | T | A | 1.3134 | |
| 11 | S | A | 1.7788 | |
| 12 | L | A | 2.3422 | |
| 13 | C | A | 1.9020 | |
| 14 | F | A | 2.3727 | |
| 15 | A | A | 1.2928 | |
| 16 | A | A | 0.8245 | |
| 17 | G | A | -0.1868 | |
| 18 | N | A | -0.9357 | |
| 19 | V | A | 0.6949 | |
| 20 | T | A | -0.4456 | |
| 21 | G | A | -1.0898 | |
| 22 | D | A | -1.4838 | |
| 23 | V | A | 0.0000 | |
| 24 | C | A | -2.0201 | |
| 25 | K | A | -3.0495 | |
| 26 | E | A | -3.2999 | |
| 27 | K | A | -2.8507 | |
| 28 | I | A | -1.4126 | |
| 29 | C | A | 0.0000 | |
| 30 | S | A | -1.2966 | |
| 31 | C | A | -1.4014 | |
| 32 | N | A | -2.2826 | |
| 33 | E | A | -3.0260 | |
| 34 | I | A | -1.7872 | |
| 35 | E | A | -2.4783 | |
| 36 | G | A | -2.4368 | |
| 37 | D | A | -2.5693 | |
| 38 | L | A | 0.0000 | |
| 39 | H | A | -1.4504 | |
| 40 | V | A | 0.0000 | |
| 41 | D | A | -1.2845 | |
| 42 | C | A | 0.0000 | |
| 43 | E | A | -2.1289 | |
| 44 | K | A | -3.0201 | |
| 45 | K | A | -2.5577 | |
| 46 | G | A | -1.8357 | |
| 47 | F | A | 0.0000 | |
| 48 | T | A | -0.7354 | |
| 49 | S | A | -0.7872 | |
| 50 | L | A | 0.0000 | |
| 51 | Q | A | -1.9926 | |
| 52 | R | A | -2.2020 | |
| 53 | F | A | -0.9782 | |
| 54 | T | A | -0.5890 | |
| 55 | A | A | 0.0000 | |
| 56 | P | A | -0.1948 | |
| 57 | T | A | -0.0165 | |
| 58 | S | A | -0.2272 | |
| 59 | Q | A | -0.1300 | |
| 60 | F | A | 1.2270 | |
| 61 | Y | A | 0.0000 | |
| 62 | H | A | -0.2150 | |
| 63 | L | A | 0.0000 | |
| 64 | F | A | -0.5666 | |
| 65 | L | A | 0.0000 | |
| 66 | H | A | -1.5638 | |
| 67 | G | A | -1.8404 | |
| 68 | N | A | 0.0000 | |
| 69 | S | A | -1.2167 | |
| 70 | L | A | 0.0000 | |
| 71 | T | A | -1.2996 | |
| 72 | R | A | -1.4247 | |
| 73 | L | A | 0.0000 | |
| 74 | F | A | 0.4813 | |
| 75 | P | A | 0.0826 | |
| 76 | N | A | -0.8129 | |
| 77 | E | A | 0.0000 | |
| 78 | F | A | 0.0000 | |
| 79 | A | A | -0.5265 | |
| 80 | N | A | -0.8412 | |
| 81 | F | A | 0.0000 | |
| 82 | Y | A | 0.9665 | |
| 83 | N | A | 0.6590 | |
| 84 | A | A | 0.0000 | |
| 85 | V | A | 0.2775 | |
| 86 | S | A | 0.0000 | |
| 87 | L | A | 0.0000 | |
| 88 | H | A | -0.5286 | |
| 89 | M | A | 0.0000 | |
| 90 | E | A | -0.9549 | |
| 91 | N | A | -1.6180 | |
| 92 | N | A | 0.0000 | |
| 93 | G | A | -1.2274 | |
| 94 | L | A | 0.0000 | |
| 95 | H | A | -1.8174 | |
| 96 | E | A | -1.7771 | |
| 97 | I | A | 0.0000 | |
| 98 | V | A | 0.0962 | |
| 99 | P | A | -0.4190 | |
| 100 | G | A | 0.0000 | |
| 101 | A | A | 0.0000 | |
| 102 | F | A | 0.0000 | |
| 103 | L | A | -0.0123 | |
| 104 | G | A | -0.1339 | |
| 105 | L | A | 0.0000 | |
| 106 | Q | A | -1.0161 | |
| 107 | L | A | -0.2596 | |
| 108 | V | A | 0.0000 | |
| 109 | K | A | -1.6905 | |
| 110 | R | A | -1.0644 | |
| 111 | L | A | 0.0000 | |
| 112 | H | A | -0.3562 | |
| 113 | I | A | 0.0000 | |
| 114 | N | A | 0.0000 | |
| 115 | N | A | -0.8238 | |
| 116 | N | A | 0.0000 | |
| 117 | K | A | -1.7719 | |
| 118 | I | A | 0.0000 | |
| 119 | K | A | -2.3812 | |
| 120 | S | A | -2.3318 | |
| 121 | F | A | 0.0000 | |
| 122 | R | A | -2.5058 | |
| 123 | K | A | -2.8639 | |
| 124 | Q | A | -1.8493 | |
| 125 | T | A | 0.0000 | |
| 126 | F | A | 0.0000 | |
| 127 | L | A | -0.5166 | |
| 128 | G | A | -0.6252 | |
| 129 | L | A | 0.0000 | |
| 130 | D | A | -2.1623 | |
| 131 | D | A | -2.1934 | |
| 132 | L | A | 0.0000 | |
| 133 | E | A | -2.4730 | |
| 134 | Y | A | -1.0504 | |
| 135 | L | A | 0.0000 | |
| 136 | Q | A | 0.0000 | |
| 137 | A | A | 0.0000 | |
| 138 | D | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | N | A | 0.0000 | |
| 141 | L | A | 0.0000 | |
| 142 | L | A | 0.0000 | |
| 143 | R | A | -2.1112 | |
| 144 | D | A | -2.7663 | |
| 145 | I | A | 0.0000 | |
| 146 | D | A | -2.0563 | |
| 147 | P | A | -1.5214 | |
| 148 | G | A | -1.7022 | |
| 149 | A | A | 0.0000 | |
| 150 | F | A | 0.0000 | |
| 151 | Q | A | -1.8012 | |
| 152 | D | A | -1.9569 | |
| 153 | L | A | 0.0000 | |
| 154 | N | A | -2.4400 | |
| 155 | K | A | -2.5315 | |
| 156 | L | A | 0.0000 | |
| 157 | E | A | -1.7796 | |
| 158 | V | A | -0.7192 | |
| 159 | L | A | 0.0000 | |
| 160 | I | A | 0.2623 | |
| 161 | L | A | 0.0000 | |
| 162 | N | A | 0.0000 | |
| 163 | D | A | 0.0000 | |
| 164 | N | A | 0.0000 | |
| 165 | L | A | 0.0000 | |
| 166 | I | A | 0.0000 | |
| 167 | S | A | -1.1705 | |
| 168 | T | A | -0.9134 | |
| 169 | L | A | 0.0000 | |
| 170 | P | A | -0.8276 | |
| 171 | A | A | -1.1643 | |
| 172 | N | A | -1.7241 | |
| 173 | V | A | 0.0000 | |
| 174 | F | A | 0.0000 | |
| 175 | Q | A | -1.0027 | |
| 176 | Y | A | 0.0601 | |
| 177 | V | A | 0.0000 | |
| 178 | P | A | -1.0519 | |
| 179 | I | A | 0.0000 | |
| 180 | T | A | -0.6244 | |
| 181 | H | A | -0.4175 | |
| 182 | L | A | 0.0000 | |
| 183 | D | A | 0.0000 | |
| 184 | L | A | 0.0000 | |
| 185 | R | A | 0.0000 | |
| 186 | G | A | 0.0000 | |
| 187 | N | A | 0.0000 | |
| 188 | R | A | -1.0167 | |
| 189 | L | A | 0.0000 | |
| 190 | K | A | -2.1464 | |
| 191 | T | A | -1.2469 | |
| 192 | L | A | 0.0000 | |
| 193 | P | A | -1.0290 | |
| 194 | Y | A | -1.3646 | |
| 195 | E | A | -2.5484 | |
| 196 | E | A | -2.4510 | |
| 197 | V | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | E | A | -2.4564 | |
| 200 | Q | A | -1.5175 | |
| 201 | I | A | 0.0000 | |
| 202 | P | A | -1.1086 | |
| 203 | G | A | -0.8586 | |
| 204 | I | A | 0.0000 | |
| 205 | A | A | -0.6804 | |
| 206 | E | A | 0.0000 | |
| 207 | I | A | 0.0000 | |
| 208 | L | A | 0.0000 | |
| 209 | L | A | 0.0000 | |
| 210 | E | A | -0.3437 | |
| 211 | D | A | -0.6405 | |
| 212 | N | A | 0.0000 | |
| 213 | P | A | -1.2334 | |
| 214 | W | A | 0.0000 | |
| 215 | D | A | -1.5944 | |
| 216 | C | A | 0.0000 | |
| 217 | T | A | -1.0944 | |
| 218 | C | A | -1.0887 | |
| 219 | D | A | -1.7885 | |
| 220 | L | A | 0.0000 | |
| 221 | L | A | -0.9689 | |
| 222 | S | A | -0.9425 | |
| 223 | L | A | 0.0000 | |
| 224 | K | A | 0.0000 | |
| 225 | E | A | -2.9069 | |
| 226 | W | A | 0.0000 | |
| 227 | L | A | 0.0000 | |
| 228 | E | A | -3.4977 | |
| 229 | N | A | -2.9116 | |
| 230 | I | A | 0.0000 | |
| 231 | P | A | -2.0406 | |
| 232 | K | A | -2.7675 | |
| 233 | N | A | -2.1234 | |
| 234 | A | A | -1.1543 | |
| 235 | L | A | 0.0000 | |
| 236 | I | A | 0.0880 | |
| 237 | G | A | 0.0000 | |
| 238 | R | A | -0.4065 | |
| 239 | V | A | 0.0000 | |
| 240 | V | A | -0.9914 | |
| 241 | C | A | 0.0000 | |
| 242 | E | A | -2.0436 | |
| 243 | A | A | -1.5933 | |
| 244 | P | A | -1.3023 | |
| 245 | T | A | -1.6114 | |
| 246 | R | A | -2.3619 | |
| 247 | L | A | 0.0000 | |
| 248 | Q | A | -1.9255 | |
| 249 | G | A | -1.2428 | |
| 250 | K | A | -1.8693 | |
| 251 | D | A | -1.6693 | |
| 252 | L | A | 0.0000 | |
| 253 | N | A | -2.8175 | |
| 254 | E | A | -2.6294 | |
| 255 | T | A | 0.0000 | |
| 256 | T | A | -1.9710 | |
| 257 | E | A | -2.7602 | |
| 258 | Q | A | -2.3619 | |
| 259 | D | A | -1.6591 | |
| 260 | L | A | 0.0000 | |
| 261 | C | A | 0.0000 | |
| 262 | P | A | -1.2448 | |
| 263 | L | A | -0.1749 | |
| 264 | K | A | -2.3674 | |
| 265 | N | A | -2.6431 | |
| 266 | R | A | -2.0082 | |
| 267 | V | A | -0.2960 | |
| 268 | D | A | -1.9204 | |
| 269 | S | A | -1.0399 | |
| 270 | S | A | 0.0189 | |
| 271 | L | A | 1.0464 | |
| 272 | P | A | 0.3340 | |
| 273 | A | A | 0.1545 | |
| 274 | P | A | -0.3483 | |
| 275 | P | A | -0.9132 | |
| 276 | A | A | -1.4281 | |
| 277 | Q | A | -2.6428 | |
| 278 | E | A | -3.0555 | |
| 279 | E | A | -2.5133 | |
| 280 | T | A | -0.7123 | |
| 281 | F | A | 1.0689 | |
| 282 | A | A | 0.5521 | |
| 283 | P | A | 0.1812 | |
| 284 | G | A | -0.1802 | |
| 285 | P | A | 0.1494 | |
| 286 | L | A | 1.1170 | |
| 287 | P | A | 0.4646 | |
| 288 | T | A | 0.4486 | |
| 289 | P | A | 0.3859 | |
| 290 | F | A | 1.4214 | |
| 291 | K | A | -0.1492 | |
| 292 | I | A | 0.8307 | |
| 293 | N | A | -1.1210 | |
| 294 | G | A | -1.5939 | |
| 295 | Q | A | -3.0649 | |
| 296 | D | A | -3.6284 | |
| 297 | E | A | -3.4777 | |
| 298 | H | A | -2.3476 | |
| 299 | A | A | -1.0224 | |
| 300 | T | A | -0.6673 | |
| 301 | P | A | -0.2855 | |
| 302 | G | A | -0.2056 | |
| 303 | A | A | 0.4407 | |
| 304 | V | A | 1.1958 | |
| 305 | P | A | -0.1721 | |
| 306 | N | A | -1.3173 | |
| 307 | G | A | -1.4142 | |
| 308 | G | A | -1.3134 | |
| 309 | T | A | -0.9132 | |
| 310 | K | A | -1.0601 | |
| 311 | I | A | 0.7188 | |
| 312 | P | A | -0.0549 | |
| 313 | G | A | -0.7462 | |
| 314 | N | A | -0.9219 | |
| 315 | W | A | 0.0388 | |
| 316 | Q | A | -0.5119 | |
| 317 | L | A | 0.6404 | |
| 318 | K | A | -0.6064 | |
| 319 | I | A | 0.5325 | |
| 320 | K | A | -1.1169 | |
| 321 | P | A | -0.8502 | |
| 322 | T | A | -0.1102 | |
| 323 | P | A | -0.1835 | |
| 324 | P | A | 0.5556 | |
| 325 | I | A | 1.7540 | |
| 326 | A | A | 0.7229 | |
| 327 | T | A | 0.2398 | |
| 328 | G | A | -0.5510 | |
| 329 | S | A | -1.1947 | |
| 330 | A | A | -1.7142 | |
| 331 | R | A | -3.0699 | |
| 332 | N | A | -3.0665 | |
| 333 | K | A | -2.8101 | |
| 334 | P | A | -1.3103 | |
| 335 | P | A | -0.4863 | |
| 336 | V | A | 0.8952 | |
| 337 | H | A | -0.2535 | |
| 338 | G | A | -0.2734 | |
| 339 | L | A | 0.2718 | |
| 340 | P | A | -0.8014 | |
| 341 | C | A | -0.7190 | |
| 342 | P | A | 0.0000 | |
| 343 | G | A | -1.4799 | |
| 344 | G | A | -1.3359 | |
| 345 | C | A | -1.0773 | |
| 346 | S | A | -0.8160 | |
| 347 | C | A | -1.1377 | |
| 348 | D | A | -1.6036 | |
| 349 | H | A | -1.2844 | |
| 350 | I | A | -0.7061 | |
| 351 | P | A | -0.8082 | |
| 352 | G | A | -0.7344 | |
| 353 | S | A | -0.5011 | |
| 354 | G | A | 0.0000 | |
| 355 | L | A | 0.0000 | |
| 356 | K | A | 0.0000 | |
| 357 | M | A | 0.0000 | |
| 358 | N | A | -0.9924 | |
| 359 | C | A | 0.0000 | |
| 360 | N | A | -2.0247 | |
| 361 | N | A | -3.2098 | |
| 362 | R | A | -3.6105 | |
| 363 | N | A | -3.1770 | |
| 364 | V | A | -2.5007 | |
| 365 | S | A | -1.9591 | |
| 366 | S | A | -1.5087 | |
| 367 | L | A | 0.0000 | |
| 368 | A | A | -1.4761 | |
| 369 | D | A | -2.4045 | |
| 370 | L | A | 0.0000 | |
| 371 | K | A | -2.4409 | |
| 372 | P | A | -1.5235 | |
| 373 | K | A | -1.6694 | |
| 374 | L | A | 0.0000 | |
| 375 | S | A | -1.3031 | |
| 376 | N | A | -1.4718 | |
| 377 | V | A | 0.0000 | |
| 378 | Q | A | -0.9475 | |
| 379 | E | A | -0.3792 | |
| 380 | L | A | 0.0000 | |
| 381 | F | A | 0.0000 | |
| 382 | L | A | 0.0000 | |
| 383 | R | A | 0.0000 | |
| 384 | D | A | -2.4262 | |
| 385 | N | A | 0.0000 | |
| 386 | K | A | -3.0316 | |
| 387 | I | A | 0.0000 | |
| 388 | H | A | -1.6741 | |
| 389 | S | A | -1.6996 | |
| 390 | I | A | 0.0000 | |
| 391 | R | A | -2.5166 | |
| 392 | R | A | -2.2430 | |
| 393 | S | A | -0.9597 | |
| 394 | H | A | -0.9901 | |
| 395 | F | A | 0.0000 | |
| 396 | V | A | -0.0324 | |
| 397 | D | A | -1.2854 | |
| 398 | Y | A | 0.0000 | |
| 399 | K | A | -2.3973 | |
| 400 | N | A | -1.8382 | |
| 401 | L | A | 0.0000 | |
| 402 | I | A | -0.5387 | |
| 403 | L | A | 0.0000 | |
| 404 | L | A | 0.0000 | |
| 405 | D | A | 0.0000 | |
| 406 | L | A | 0.0000 | |
| 407 | G | A | 0.0000 | |
| 408 | N | A | -1.1864 | |
| 409 | N | A | 0.0000 | |
| 410 | N | A | -1.3346 | |
| 411 | I | A | 0.0000 | |
| 412 | A | A | -0.6389 | |
| 413 | N | A | -1.8637 | |
| 414 | I | A | 0.0000 | |
| 415 | E | A | -2.1476 | |
| 416 | N | A | -2.5960 | |
| 417 | N | A | -2.4548 | |
| 418 | T | A | 0.0000 | |
| 419 | F | A | 0.0000 | |
| 420 | K | A | -2.4124 | |
| 421 | N | A | -1.8056 | |
| 422 | L | A | 0.0000 | |
| 423 | L | A | -1.3893 | |
| 424 | D | A | -1.9303 | |
| 425 | L | A | 0.0000 | |
| 426 | R | A | -0.9825 | |
| 427 | W | A | -0.2137 | |
| 428 | L | A | 0.0000 | |
| 429 | Y | A | 0.0000 | |
| 430 | M | A | 0.0000 | |
| 431 | D | A | 0.0000 | |
| 432 | S | A | -0.0810 | |
| 433 | N | A | 0.0000 | |
| 434 | Y | A | 0.5901 | |
| 435 | L | A | 0.0000 | |
| 436 | D | A | -0.7974 | |
| 437 | T | A | -0.2074 | |
| 438 | L | A | 0.0000 | |
| 439 | S | A | -0.8249 | |
| 440 | R | A | -1.9096 | |
| 441 | E | A | -2.5056 | |
| 442 | K | A | -1.9136 | |
| 443 | F | A | 0.0000 | |
| 444 | A | A | -1.8967 | |
| 445 | G | A | -1.6127 | |
| 446 | L | A | 0.0000 | |
| 447 | Q | A | -1.9676 | |
| 448 | N | A | -1.5812 | |
| 449 | L | A | 0.0000 | |
| 450 | E | A | 0.0000 | |
| 451 | Y | A | 0.0000 | |
| 452 | L | A | 0.0000 | |
| 453 | N | A | 0.0000 | |
| 454 | V | A | 0.0000 | |
| 455 | E | A | -0.1906 | |
| 456 | Y | A | 0.3291 | |
| 457 | N | A | 0.0000 | |
| 458 | A | A | 0.1919 | |
| 459 | I | A | 0.0000 | |
| 460 | Q | A | -0.3794 | |
| 461 | L | A | 0.4760 | |
| 462 | I | A | 0.0000 | |
| 463 | L | A | 0.7175 | |
| 464 | P | A | -0.0422 | |
| 465 | G | A | -0.7845 | |
| 466 | T | A | 0.0000 | |
| 467 | F | A | 0.0000 | |
| 468 | N | A | -2.2533 | |
| 469 | A | A | -1.8202 | |
| 470 | M | A | 0.0000 | |
| 471 | P | A | -1.8434 | |
| 472 | K | A | -2.4141 | |
| 473 | L | A | 0.0000 | |
| 474 | R | A | -0.8331 | |
| 475 | I | A | 0.0000 | |
| 476 | L | A | 0.0000 | |
| 477 | I | A | 0.0000 | |
| 478 | L | A | 0.0000 | |
| 479 | N | A | 0.0000 | |
| 480 | N | A | -0.1060 | |
| 481 | N | A | 0.0000 | |
| 482 | L | A | 0.3377 | |
| 483 | L | A | 0.0000 | |
| 484 | R | A | -0.8470 | |
| 485 | S | A | -0.2467 | |
| 486 | L | A | 0.0000 | |
| 487 | P | A | 0.6829 | |
| 488 | V | A | 1.1773 | |
| 489 | D | A | -0.7382 | |
| 490 | V | A | 0.0000 | |
| 491 | F | A | 0.0000 | |
| 492 | A | A | -1.0250 | |
| 493 | G | A | -1.3366 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -0.8813 | |
| 496 | L | A | 0.0000 | |
| 497 | S | A | -0.0919 | |
| 498 | K | A | 0.0000 | |
| 499 | L | A | 0.0000 | |
| 500 | S | A | 0.0000 | |
| 501 | L | A | 0.0000 | |
| 502 | H | A | -0.6141 | |
| 503 | N | A | -0.4350 | |
| 504 | N | A | 0.0000 | |
| 505 | Y | A | 0.7737 | |
| 506 | F | A | 0.0000 | |
| 507 | M | A | 0.4185 | |
| 508 | Y | A | 0.6937 | |
| 509 | L | A | 0.0000 | |
| 510 | P | A | 0.1916 | |
| 511 | V | A | -0.1569 | |
| 512 | A | A | -0.2386 | |
| 513 | G | A | -0.2335 | |
| 514 | V | A | 0.0000 | |
| 515 | L | A | 0.0000 | |
| 516 | D | A | -1.8725 | |
| 517 | Q | A | -1.1483 | |
| 518 | L | A | 0.0000 | |
| 519 | T | A | -0.5298 | |
| 520 | S | A | -0.1598 | |
| 521 | I | A | 0.0000 | |
| 522 | I | A | 0.0303 | |
| 523 | Q | A | 0.0000 | |
| 524 | I | A | 0.0000 | |
| 525 | D | A | -0.5920 | |
| 526 | L | A | 0.0000 | |
| 527 | H | A | -1.5851 | |
| 528 | G | A | -1.3247 | |
| 529 | N | A | 0.0000 | |
| 530 | P | A | -0.4890 | |
| 531 | W | A | 0.0000 | |
| 532 | E | A | -0.3490 | |
| 533 | C | A | 0.0000 | |
| 534 | S | A | -0.2405 | |
| 535 | C | A | -0.3948 | |
| 536 | T | A | 0.2070 | |
| 537 | I | A | 0.0000 | |
| 538 | V | A | -0.1105 | |
| 539 | P | A | -0.3218 | |
| 540 | F | A | 0.0000 | |
| 541 | K | A | 0.0000 | |
| 542 | Q | A | -1.5251 | |
| 543 | W | A | 0.0000 | |
| 544 | A | A | 0.0000 | |
| 545 | E | A | -2.3403 | |
| 546 | R | A | -2.5792 | |
| 547 | L | A | -1.4562 | |
| 548 | G | A | -1.5491 | |
| 549 | S | A | -1.3876 | |
| 550 | E | A | -1.7896 | |
| 551 | V | A | -0.5690 | |
| 552 | L | A | -0.0770 | |
| 553 | M | A | -0.2160 | |
| 554 | S | A | -1.1013 | |
| 555 | D | A | -2.3631 | |
| 556 | L | A | 0.0000 | |
| 557 | K | A | -2.8581 | |
| 558 | C | A | 0.0000 | |
| 559 | E | A | -1.9259 | |
| 560 | T | A | -0.6156 | |
| 561 | P | A | 0.1083 | |
| 562 | V | A | 0.7591 | |
| 563 | N | A | -0.7047 | |
| 564 | F | A | 0.0000 | |
| 565 | F | A | -0.7678 | |
| 566 | R | A | -2.6346 | |
| 567 | K | A | -2.2855 | |
| 568 | D | A | -1.6330 | |
| 569 | F | A | 0.0000 | |
| 570 | M | A | 0.0151 | |
| 571 | L | A | 1.2291 | |
| 572 | L | A | 0.0000 | |
| 573 | S | A | -0.8545 | |
| 574 | N | A | -1.2572 | |
| 575 | D | A | -2.1556 | |
| 576 | E | A | -2.6739 | |
| 577 | I | A | 0.0000 | |
| 578 | C | A | 0.0000 | |
| 579 | P | A | -1.4793 | |
| 580 | Q | A | -1.1955 | |
| 581 | L | A | -0.0710 | |
| 582 | Y | A | 0.8875 | |
| 583 | A | A | -0.0798 | |
| 584 | K | A | -0.5453 | |
| 585 | I | A | 1.4259 | |
| 586 | S | A | 0.6091 | |
| 587 | P | A | 0.2096 | |
| 588 | T | A | 0.6886 | |
| 589 | L | A | 1.3365 | |
| 590 | T | A | 0.3300 | |
| 591 | S | A | -0.4748 | |
| 592 | H | A | -1.7092 | |
| 593 | S | A | -1.8391 | |
| 594 | K | A | -2.7915 | |
| 595 | N | A | -2.5125 | |
| 596 | S | A | -1.3469 | |
| 597 | T | A | -0.5445 | |
| 598 | G | A | 0.2100 | |
| 599 | L | A | 0.9278 | |
| 600 | A | A | -0.3195 | |
| 601 | E | A | -1.5662 | |
| 602 | T | A | -1.1601 | |
| 603 | G | A | -1.1205 | |
| 604 | T | A | -0.9636 | |
| 605 | H | A | -1.5892 | |
| 606 | S | A | -1.2730 | |
| 607 | N | A | -1.1620 | |
| 608 | S | A | -0.2511 | |
| 609 | Y | A | 1.1013 | |
| 610 | L | A | 1.0405 | |
| 611 | D | A | -0.9566 | |
| 612 | T | A | -0.5863 | |
| 613 | S | A | -1.0349 | |
| 614 | R | A | -1.1224 | |
| 615 | V | A | 1.7729 | |
| 616 | S | A | 1.9808 | |
| 617 | I | A | 3.2967 | |
| 618 | S | A | 2.4604 | |
| 619 | V | A | 3.6038 | |
| 620 | L | A | 3.8652 | |
| 621 | V | A | 4.1342 | |
| 622 | P | A | 3.3056 | |
| 623 | G | A | 3.4952 | |
| 624 | L | A | 4.2964 | |
| 625 | L | A | 4.5737 | |
| 626 | L | A | 4.4386 | |
| 627 | V | A | 4.5079 | |
| 628 | F | A | 4.5396 | |
| 629 | V | A | 3.5926 | |
| 630 | T | A | 3.1615 | |
| 631 | S | A | 2.7840 | |
| 632 | A | A | 3.0006 | |
| 633 | F | A | 3.6422 | |
| 634 | T | A | 2.4664 | |
| 635 | V | A | 3.6634 | |
| 636 | V | A | 3.9421 | |
| 637 | G | A | 3.0594 | |
| 638 | M | A | 3.2755 | |
| 639 | L | A | 3.4675 | |
| 640 | V | A | 2.5221 | |
| 641 | F | A | 2.4685 | |
| 642 | I | A | 1.0765 | |
| 643 | L | A | 0.0006 | |
| 644 | R | A | -2.0560 | |
| 645 | N | A | -2.5736 | |
| 646 | R | A | -3.9126 | |
| 647 | K | A | -4.4882 | |
| 648 | R | A | -5.4419 | |
| 649 | S | A | -5.0148 | |
| 650 | K | A | -5.6741 | |
| 651 | R | A | -5.7308 | |
| 652 | R | A | -5.4734 | |
| 653 | D | A | -4.5712 | |
| 654 | A | A | -3.3958 | |
| 655 | N | A | -3.4976 | |
| 656 | S | A | -2.5522 | |
| 657 | S | A | -1.5247 | |
| 658 | A | A | -0.8852 | |
| 659 | S | A | -1.0501 | |
| 660 | E | A | -1.4755 | |
| 661 | I | A | 0.6077 | |
| 662 | N | A | -0.6595 | |
| 663 | S | A | -0.2892 | |
| 664 | L | A | 0.7889 | |
| 665 | Q | A | -0.3218 | |
| 666 | T | A | 0.8021 | |
| 667 | V | A | 1.4400 | |
| 668 | C | A | 0.6217 | |
| 669 | D | A | -1.1953 | |
| 670 | S | A | -0.7618 | |
| 671 | S | A | 0.1096 | |
| 672 | Y | A | 1.4613 | |
| 673 | W | A | 1.1270 | |
| 674 | H | A | -0.8808 | |
| 675 | N | A | -1.6990 | |
| 676 | G | A | -1.1537 | |
| 677 | P | A | -0.4123 | |
| 678 | Y | A | 0.5006 | |
| 679 | N | A | -1.0569 | |
| 680 | A | A | -1.2760 | |
| 681 | D | A | -2.2500 | |
| 682 | G | A | -1.5012 | |
| 683 | A | A | -1.2568 | |
| 684 | H | A | -1.5803 | |
| 685 | R | A | -1.2945 | |
| 686 | V | A | 0.9166 | |
| 687 | Y | A | 0.9749 | |
| 688 | D | A | -0.6818 | |
| 689 | C | A | -0.0337 | |
| 690 | G | A | -0.7917 | |
| 691 | S | A | -0.8493 | |
| 692 | H | A | -0.9070 | |
| 693 | S | A | -0.0919 | |
| 694 | L | A | 0.6885 | |
| 695 | S | A | -0.4641 | |
| 696 | D | A | -1.5332 |
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 | -0.2721 | 7.356 | View | CSV | PDB |
| 4.5 | -0.3276 | 7.356 | View | CSV | PDB |
| 5.0 | -0.3941 | 7.356 | View | CSV | PDB |
| 5.5 | -0.4577 | 7.356 | View | CSV | PDB |
| 6.0 | -0.5057 | 7.356 | View | CSV | PDB |
| 6.5 | -0.5307 | 7.356 | View | CSV | PDB |
| 7.0 | -0.5342 | 7.356 | View | CSV | PDB |
| 7.5 | -0.5236 | 7.356 | View | CSV | PDB |
| 8.0 | -0.5051 | 7.356 | View | CSV | PDB |
| 8.5 | -0.48 | 7.356 | View | CSV | PDB |
| 9.0 | -0.4471 | 7.356 | 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