| Chain sequence(s) | MELLRTITYQPAAGTKMCEQALGKACGGDSKKKRPQQPSEDGQSQAQVTPAAPHHHHHHSHSGPEISRIIVDPTTGKRYCRGKVLGKGGFAKCYEMTDLTNNKVYAAKIIPHSRVAKPHQREKIDKEIELHRILHHKHVVQFYHYFEDKENIYILLEYCSRRSMAHILKARKVLTEPEVRYYLRQIVSGLKYLHEQEILHRDLKLGNFFINEAMELKVGDFGLAARLEPLEHRRRTICGTPNYLSPEVLNKQGHGCESDIWALGCVMYTMLLGRPPFETTNLKETYRCIREARYTMPSSLLAPAKHLIASMLSKNPEDRPSLDDIIRHDFFLQGFTPDRLSSSCCHTVPDFHLSSPAKNFFKKAAAALFGGKKDKARYNDTHNKVSKEDEDIYKLRHDLKKTSITQQPSKHRTDEELQPPPTTFAKSGTSAVENKQQIGDAIRMIVRGTLGSCSSSSECLEDSTMGSVADTVARVLRGCLENMPEADCIPKEQLSTSFQWVTKWVDYSNKYGFGYQLSDHTVGVLFNNGAHMSLLPDKKTVHYYAELGQCSVFPATDAPEQFISQVTVLKYFSHYMEENLMDGGDLPSVTDIRRPRLYLLQWLKSDKALMMLFNDGTFQVNFYHDHTKIIICNQNEEYLLTYINEDRISTTFRLTTLLMSGCSLELKHRMEYALNMLLQRCN 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] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:03)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:03)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:12)
[INFO] FoldX: Starting FoldX energy minimization (00:00:13)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:44:25)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/97629e07694df4/tmp/folded.pdb (00:44:25)
[INFO] Main: Simulation completed successfully. (00:51:57)
|
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 | 0.8076 | |
| 2 | E | A | -0.4575 | |
| 3 | L | A | 1.1629 | |
| 4 | L | A | 1.3313 | |
| 5 | R | A | -0.4098 | |
| 6 | T | A | 0.7969 | |
| 7 | I | A | 1.8411 | |
| 8 | T | A | 0.9223 | |
| 9 | Y | A | 1.2170 | |
| 10 | Q | A | -0.4407 | |
| 11 | P | A | -0.5261 | |
| 12 | A | A | -0.3231 | |
| 13 | A | A | -0.5401 | |
| 14 | G | A | -0.7390 | |
| 15 | T | A | -0.8659 | |
| 16 | K | A | -1.3120 | |
| 17 | M | A | -0.0847 | |
| 18 | C | A | -0.3613 | |
| 19 | E | A | -1.8001 | |
| 20 | Q | A | -1.5035 | |
| 21 | A | A | -0.2346 | |
| 22 | L | A | 0.5429 | |
| 23 | G | A | -0.6432 | |
| 24 | K | A | -1.4450 | |
| 25 | A | A | -0.6433 | |
| 26 | C | A | -0.1525 | |
| 27 | G | A | -0.8482 | |
| 28 | G | A | -1.5400 | |
| 29 | D | A | -2.5510 | |
| 30 | S | A | -2.3854 | |
| 31 | K | A | -3.4318 | |
| 32 | K | A | -3.8477 | |
| 33 | K | A | -3.9902 | |
| 34 | R | A | -3.4775 | |
| 35 | P | A | -2.4720 | |
| 36 | Q | A | -2.3954 | |
| 37 | Q | A | -2.0585 | |
| 38 | P | A | -1.6132 | |
| 39 | S | A | -1.8995 | |
| 40 | E | A | -2.9999 | |
| 41 | D | A | -3.2663 | |
| 42 | G | A | -2.3256 | |
| 43 | Q | A | -2.1682 | |
| 44 | S | A | -1.6372 | |
| 45 | Q | A | -1.6694 | |
| 46 | A | A | -0.8007 | |
| 47 | Q | A | -0.6882 | |
| 48 | V | A | 0.9972 | |
| 49 | T | A | 0.3805 | |
| 50 | P | A | 0.0068 | |
| 51 | A | A | -0.0669 | |
| 52 | A | A | -0.4900 | |
| 53 | P | A | -1.1461 | |
| 54 | H | A | -2.0102 | |
| 55 | H | A | -2.4425 | |
| 56 | H | A | -2.7587 | |
| 57 | H | A | -2.7145 | |
| 58 | H | A | -2.6287 | |
| 59 | H | A | -2.3526 | |
| 60 | S | A | -1.7067 | |
| 61 | H | A | -1.6662 | |
| 62 | S | A | -0.8668 | |
| 63 | G | A | -0.8748 | |
| 64 | P | A | -0.8794 | |
| 65 | E | A | -1.3627 | |
| 66 | I | A | 0.8284 | |
| 67 | S | A | -0.1151 | |
| 68 | R | A | -0.5701 | |
| 69 | I | A | 0.5111 | |
| 70 | I | A | 0.3277 | |
| 71 | V | A | 0.0897 | |
| 72 | D | A | 0.0000 | |
| 73 | P | A | -0.7136 | |
| 74 | T | A | -0.3195 | |
| 75 | T | A | -0.5019 | |
| 76 | G | A | -0.6805 | |
| 77 | K | A | -1.0358 | |
| 78 | R | A | -1.2479 | |
| 79 | Y | A | 0.0000 | |
| 80 | C | A | -0.3086 | |
| 81 | R | A | -1.3140 | |
| 82 | G | A | -1.0079 | |
| 83 | K | A | -1.4010 | |
| 84 | V | A | -0.3656 | |
| 85 | L | A | -0.4916 | |
| 86 | G | A | -1.2280 | |
| 87 | K | A | -2.0833 | |
| 88 | G | A | -1.6134 | |
| 89 | G | A | -1.1102 | |
| 90 | F | A | -0.7873 | |
| 91 | A | A | 0.0000 | |
| 92 | K | A | -1.2687 | |
| 93 | C | A | -0.8308 | |
| 94 | Y | A | 0.0000 | |
| 95 | E | A | -0.5909 | |
| 96 | M | A | 0.0000 | |
| 97 | T | A | -0.6894 | |
| 98 | D | A | 0.0000 | |
| 99 | L | A | -0.5841 | |
| 100 | T | A | -1.2244 | |
| 101 | N | A | -1.8761 | |
| 102 | N | A | -1.8842 | |
| 103 | K | A | -1.4315 | |
| 104 | V | A | -0.2853 | |
| 105 | Y | A | 0.0000 | |
| 106 | A | A | -0.0353 | |
| 107 | A | A | 0.0000 | |
| 108 | K | A | 0.0000 | |
| 109 | I | A | 0.0000 | |
| 110 | I | A | 0.0000 | |
| 111 | P | A | -1.4172 | |
| 112 | H | A | -1.8549 | |
| 113 | S | A | -1.3428 | |
| 114 | R | A | -1.6221 | |
| 115 | V | A | 0.0000 | |
| 116 | A | A | -1.5886 | |
| 117 | K | A | -2.7822 | |
| 118 | P | A | -2.3420 | |
| 119 | H | A | -2.7965 | |
| 120 | Q | A | -2.7577 | |
| 121 | R | A | -3.0965 | |
| 122 | E | A | -3.7088 | |
| 123 | K | A | -3.0814 | |
| 124 | I | A | 0.0000 | |
| 125 | D | A | -3.2344 | |
| 126 | K | A | -3.6681 | |
| 127 | E | A | 0.0000 | |
| 128 | I | A | 0.0000 | |
| 129 | E | A | -3.1147 | |
| 130 | L | A | 0.0000 | |
| 131 | H | A | 0.0000 | |
| 132 | R | A | -2.3175 | |
| 133 | I | A | -0.6604 | |
| 134 | L | A | 0.0000 | |
| 135 | H | A | -1.5524 | |
| 136 | H | A | -1.4656 | |
| 137 | K | A | -2.1267 | |
| 138 | H | A | -1.3695 | |
| 139 | V | A | 0.0000 | |
| 140 | V | A | 0.0000 | |
| 141 | Q | A | -0.9957 | |
| 142 | F | A | 0.0000 | |
| 143 | Y | A | -0.2288 | |
| 144 | H | A | -0.8181 | |
| 145 | Y | A | -0.1979 | |
| 146 | F | A | 0.0000 | |
| 147 | E | A | -1.1652 | |
| 148 | D | A | -1.8591 | |
| 149 | K | A | -2.9108 | |
| 150 | E | A | -2.9481 | |
| 151 | N | A | 0.0000 | |
| 152 | I | A | 0.0000 | |
| 153 | Y | A | 0.0000 | |
| 154 | I | A | 0.0000 | |
| 155 | L | A | 0.0000 | |
| 156 | L | A | 0.0000 | |
| 157 | E | A | -0.0387 | |
| 158 | Y | A | -0.4138 | |
| 159 | C | A | 0.0000 | |
| 160 | S | A | -1.1429 | |
| 161 | R | A | -1.5553 | |
| 162 | R | A | -1.5576 | |
| 163 | S | A | 0.0000 | |
| 164 | M | A | 0.0000 | |
| 165 | A | A | -1.1328 | |
| 166 | H | A | -1.6965 | |
| 167 | I | A | 0.0000 | |
| 168 | L | A | 0.0000 | |
| 169 | K | A | -2.3873 | |
| 170 | A | A | -1.6993 | |
| 171 | R | A | 0.0000 | |
| 172 | K | A | -2.0550 | |
| 173 | V | A | -0.2944 | |
| 174 | L | A | 0.0000 | |
| 175 | T | A | -0.0599 | |
| 176 | E | A | -0.3697 | |
| 177 | P | A | 0.0269 | |
| 178 | E | A | 0.0000 | |
| 179 | V | A | 0.0000 | |
| 180 | R | A | 0.0000 | |
| 181 | Y | A | 0.0000 | |
| 182 | Y | A | 0.0000 | |
| 183 | L | A | 0.0000 | |
| 184 | R | A | -1.8004 | |
| 185 | Q | A | 0.0000 | |
| 186 | I | A | 0.0000 | |
| 187 | V | A | 0.0000 | |
| 188 | S | A | -1.0717 | |
| 189 | G | A | 0.0000 | |
| 190 | L | A | 0.0000 | |
| 191 | K | A | -1.4350 | |
| 192 | Y | A | -1.4806 | |
| 193 | L | A | 0.0000 | |
| 194 | H | A | -1.8830 | |
| 195 | E | A | -2.6288 | |
| 196 | Q | A | -2.0789 | |
| 197 | E | A | -2.6879 | |
| 198 | I | A | 0.0000 | |
| 199 | L | A | 0.0000 | |
| 200 | H | A | 0.0000 | |
| 201 | R | A | -0.0676 | |
| 202 | D | A | -0.4260 | |
| 203 | L | A | 0.0000 | |
| 204 | K | A | -0.5280 | |
| 205 | L | A | 0.0000 | |
| 206 | G | A | -0.5973 | |
| 207 | N | A | 0.0000 | |
| 208 | F | A | 0.0000 | |
| 209 | F | A | -0.3590 | |
| 210 | I | A | 0.0000 | |
| 211 | N | A | 0.0000 | |
| 212 | E | A | -2.1765 | |
| 213 | A | A | -1.3651 | |
| 214 | M | A | 0.0000 | |
| 215 | E | A | -1.2039 | |
| 216 | L | A | 0.0000 | |
| 217 | K | A | 0.0000 | |
| 218 | V | A | 0.0000 | |
| 219 | G | A | 0.0000 | |
| 220 | D | A | -0.6900 | |
| 221 | F | A | 0.0000 | |
| 222 | G | A | -0.6524 | |
| 223 | L | A | -0.0255 | |
| 224 | A | A | -0.4735 | |
| 225 | A | A | 0.0000 | |
| 226 | R | A | -1.8007 | |
| 227 | L | A | -1.4915 | |
| 228 | E | A | -1.7581 | |
| 229 | P | A | -0.9726 | |
| 230 | L | A | -0.0973 | |
| 231 | E | A | -1.9407 | |
| 232 | H | A | -2.2362 | |
| 233 | R | A | -2.3485 | |
| 234 | R | A | -2.5183 | |
| 235 | R | A | -3.2304 | |
| 236 | T | A | -1.2698 | |
| 237 | I | A | 0.0122 | |
| 238 | C | A | 0.3596 | |
| 239 | G | A | 0.0411 | |
| 240 | T | A | -0.1695 | |
| 241 | P | A | -0.0052 | |
| 242 | N | A | -0.6195 | |
| 243 | Y | A | -0.3203 | |
| 244 | L | A | 0.0000 | |
| 245 | S | A | 0.0000 | |
| 246 | P | A | 0.0000 | |
| 247 | E | A | 0.0000 | |
| 248 | V | A | 0.0000 | |
| 249 | L | A | 0.0000 | |
| 250 | N | A | -2.1838 | |
| 251 | K | A | -3.2525 | |
| 252 | Q | A | -2.9024 | |
| 253 | G | A | -2.5087 | |
| 254 | H | A | 0.0000 | |
| 255 | G | A | 0.0000 | |
| 256 | C | A | -0.3201 | |
| 257 | E | A | -1.0665 | |
| 258 | S | A | 0.0000 | |
| 259 | D | A | 0.0000 | |
| 260 | I | A | 0.0000 | |
| 261 | W | A | 0.0000 | |
| 262 | A | A | 0.0000 | |
| 263 | L | A | 0.0000 | |
| 264 | G | A | 0.0000 | |
| 265 | C | A | 0.0000 | |
| 266 | V | A | 0.0000 | |
| 267 | M | A | 0.0000 | |
| 268 | Y | A | 0.0000 | |
| 269 | T | A | 0.0000 | |
| 270 | M | A | 0.0000 | |
| 271 | L | A | 0.0000 | |
| 272 | L | A | -0.1219 | |
| 273 | G | A | -1.1346 | |
| 274 | R | A | -2.1469 | |
| 275 | P | A | -1.2672 | |
| 276 | P | A | -0.9187 | |
| 277 | F | A | 0.0000 | |
| 278 | E | A | -1.4776 | |
| 279 | T | A | -1.1696 | |
| 280 | T | A | -0.9293 | |
| 281 | N | A | -1.4465 | |
| 282 | L | A | -0.9221 | |
| 283 | K | A | -2.1231 | |
| 284 | E | A | -2.0883 | |
| 285 | T | A | 0.0000 | |
| 286 | Y | A | -1.6855 | |
| 287 | R | A | -2.7407 | |
| 288 | C | A | -2.3110 | |
| 289 | I | A | 0.0000 | |
| 290 | R | A | -2.8635 | |
| 291 | E | A | -2.6924 | |
| 292 | A | A | -2.3981 | |
| 293 | R | A | -2.5933 | |
| 294 | Y | A | -0.8391 | |
| 295 | T | A | -0.2324 | |
| 296 | M | A | -0.1382 | |
| 297 | P | A | -0.0107 | |
| 298 | S | A | -0.2161 | |
| 299 | S | A | -0.2837 | |
| 300 | L | A | 0.0000 | |
| 301 | L | A | 0.1760 | |
| 302 | A | A | -0.2511 | |
| 303 | P | A | -0.6304 | |
| 304 | A | A | 0.0000 | |
| 305 | K | A | -0.7027 | |
| 306 | H | A | -1.2080 | |
| 307 | L | A | 0.0000 | |
| 308 | I | A | 0.0000 | |
| 309 | A | A | -0.5393 | |
| 310 | S | A | -0.9020 | |
| 311 | M | A | 0.0000 | |
| 312 | L | A | 0.0000 | |
| 313 | S | A | -1.9545 | |
| 314 | K | A | -3.2921 | |
| 315 | N | A | -3.1566 | |
| 316 | P | A | -2.5573 | |
| 317 | E | A | -3.3798 | |
| 318 | D | A | -3.4146 | |
| 319 | R | A | 0.0000 | |
| 320 | P | A | -1.3024 | |
| 321 | S | A | -1.4224 | |
| 322 | L | A | 0.0000 | |
| 323 | D | A | -1.7110 | |
| 324 | D | A | -2.0268 | |
| 325 | I | A | 0.0000 | |
| 326 | I | A | -1.4210 | |
| 327 | R | A | -2.1297 | |
| 328 | H | A | -1.6165 | |
| 329 | D | A | -1.4290 | |
| 330 | F | A | 0.0000 | |
| 331 | F | A | 0.0000 | |
| 332 | L | A | 0.4683 | |
| 333 | Q | A | -0.4557 | |
| 334 | G | A | 0.3471 | |
| 335 | F | A | 1.6172 | |
| 336 | T | A | -0.0317 | |
| 337 | P | A | 0.0000 | |
| 338 | D | A | -2.4720 | |
| 339 | R | A | -2.8170 | |
| 340 | L | A | 0.0000 | |
| 341 | S | A | -0.9507 | |
| 342 | S | A | -1.0806 | |
| 343 | S | A | -0.5319 | |
| 344 | C | A | 0.0000 | |
| 345 | C | A | -0.9414 | |
| 346 | H | A | -1.8277 | |
| 347 | T | A | -1.3431 | |
| 348 | V | A | -0.5357 | |
| 349 | P | A | -1.0847 | |
| 350 | D | A | -1.4399 | |
| 351 | F | A | 0.0187 | |
| 352 | H | A | -0.5726 | |
| 353 | L | A | 0.7778 | |
| 354 | S | A | -0.3058 | |
| 355 | S | A | -0.4569 | |
| 356 | P | A | -0.4960 | |
| 357 | A | A | -0.6570 | |
| 358 | K | A | -1.3948 | |
| 359 | N | A | -2.0870 | |
| 360 | F | A | -0.7514 | |
| 361 | F | A | -1.0657 | |
| 362 | K | A | -2.2774 | |
| 363 | K | A | -2.1303 | |
| 364 | A | A | -0.6819 | |
| 365 | A | A | -0.1227 | |
| 366 | A | A | -0.1876 | |
| 367 | A | A | -0.2962 | |
| 368 | L | A | 0.5600 | |
| 369 | F | A | 1.2032 | |
| 370 | G | A | -0.7354 | |
| 371 | G | A | -1.7740 | |
| 372 | K | A | -3.4254 | |
| 373 | K | A | -4.2334 | |
| 374 | D | A | -4.0077 | |
| 375 | K | A | -3.7595 | |
| 376 | A | A | -2.8230 | |
| 377 | R | A | -3.1914 | |
| 378 | Y | A | -1.4380 | |
| 379 | N | A | -2.3488 | |
| 380 | D | A | -3.0303 | |
| 381 | T | A | -2.3546 | |
| 382 | H | A | -2.3826 | |
| 383 | N | A | -2.9128 | |
| 384 | K | A | -3.0970 | |
| 385 | V | A | -1.3748 | |
| 386 | S | A | -2.8324 | |
| 387 | K | A | -4.1922 | |
| 388 | E | A | -4.0452 | |
| 389 | D | A | -3.7388 | |
| 390 | E | A | -3.9808 | |
| 391 | D | A | -3.8608 | |
| 392 | I | A | -1.9202 | |
| 393 | Y | A | -2.0442 | |
| 394 | K | A | -2.7234 | |
| 395 | L | A | -1.6339 | |
| 396 | R | A | -2.9481 | |
| 397 | H | A | -3.0529 | |
| 398 | D | A | -3.4678 | |
| 399 | L | A | -2.4371 | |
| 400 | K | A | -3.1814 | |
| 401 | K | A | -3.1032 | |
| 402 | T | A | -1.2792 | |
| 403 | S | A | -0.6344 | |
| 404 | I | A | 0.8108 | |
| 405 | T | A | -0.5309 | |
| 406 | Q | A | -1.3342 | |
| 407 | Q | A | -1.8883 | |
| 408 | P | A | -1.7784 | |
| 409 | S | A | -2.1013 | |
| 410 | K | A | -2.9427 | |
| 411 | H | A | -3.0176 | |
| 412 | R | A | -3.4618 | |
| 413 | T | A | -2.9438 | |
| 414 | D | A | -3.6046 | |
| 415 | E | A | -3.5494 | |
| 416 | E | A | -2.7688 | |
| 417 | L | A | -0.6802 | |
| 418 | Q | A | -1.3487 | |
| 419 | P | A | -0.8534 | |
| 420 | P | A | -0.6265 | |
| 421 | P | A | -0.4178 | |
| 422 | T | A | 0.1850 | |
| 423 | T | A | 0.5873 | |
| 424 | F | A | 1.4329 | |
| 425 | A | A | 0.0534 | |
| 426 | K | A | -1.4158 | |
| 427 | S | A | -1.0864 | |
| 428 | G | A | -1.0868 | |
| 429 | T | A | -0.4312 | |
| 430 | S | A | -0.1336 | |
| 431 | A | A | 0.0546 | |
| 432 | V | A | 0.3165 | |
| 433 | E | A | -2.1977 | |
| 434 | N | A | -3.0463 | |
| 435 | K | A | -3.1697 | |
| 436 | Q | A | -2.7415 | |
| 437 | Q | A | -1.8805 | |
| 438 | I | A | 0.0472 | |
| 439 | G | A | -1.0700 | |
| 440 | D | A | -1.8947 | |
| 441 | A | A | -1.0267 | |
| 442 | I | A | 0.0000 | |
| 443 | R | A | -1.5962 | |
| 444 | M | A | -0.1296 | |
| 445 | I | A | 0.8976 | |
| 446 | V | A | -0.2306 | |
| 447 | R | A | -1.4571 | |
| 448 | G | A | -1.4087 | |
| 449 | T | A | -1.0095 | |
| 450 | L | A | 0.0000 | |
| 451 | G | A | -1.2631 | |
| 452 | S | A | -0.8700 | |
| 453 | C | A | -0.1319 | |
| 454 | S | A | -0.3975 | |
| 455 | S | A | -0.4124 | |
| 456 | S | A | -0.5867 | |
| 457 | S | A | -0.7844 | |
| 458 | E | A | -1.4605 | |
| 459 | C | A | -0.1809 | |
| 460 | L | A | 0.0594 | |
| 461 | E | A | -1.6427 | |
| 462 | D | A | -1.6051 | |
| 463 | S | A | -0.9669 | |
| 464 | T | A | -0.7973 | |
| 465 | M | A | -0.8427 | |
| 466 | G | A | -0.8634 | |
| 467 | S | A | -0.7700 | |
| 468 | V | A | -0.3566 | |
| 469 | A | A | 0.0000 | |
| 470 | D | A | -1.1320 | |
| 471 | T | A | -1.1050 | |
| 472 | V | A | 0.0000 | |
| 473 | A | A | 0.0000 | |
| 474 | R | A | -2.5190 | |
| 475 | V | A | -1.2229 | |
| 476 | L | A | 0.0000 | |
| 477 | R | A | -3.3547 | |
| 478 | G | A | -2.3118 | |
| 479 | C | A | 0.0000 | |
| 480 | L | A | 0.0000 | |
| 481 | E | A | -3.0490 | |
| 482 | N | A | -2.4011 | |
| 483 | M | A | -1.1603 | |
| 484 | P | A | -1.2455 | |
| 485 | E | A | -2.1467 | |
| 486 | A | A | -1.2816 | |
| 487 | D | A | -1.6098 | |
| 488 | C | A | -0.4167 | |
| 489 | I | A | -0.2190 | |
| 490 | P | A | -1.1565 | |
| 491 | K | A | -2.3067 | |
| 492 | E | A | -2.3850 | |
| 493 | Q | A | -2.0782 | |
| 494 | L | A | -0.9117 | |
| 495 | S | A | -0.4738 | |
| 496 | T | A | -0.0754 | |
| 497 | S | A | 0.1438 | |
| 498 | F | A | 0.0000 | |
| 499 | Q | A | -0.1955 | |
| 500 | W | A | 0.0000 | |
| 501 | V | A | 0.0000 | |
| 502 | T | A | 0.0000 | |
| 503 | K | A | 0.0000 | |
| 504 | W | A | 0.0563 | |
| 505 | V | A | 0.0000 | |
| 506 | D | A | -0.6180 | |
| 507 | Y | A | -0.5921 | |
| 508 | S | A | -1.4244 | |
| 509 | N | A | -2.1150 | |
| 510 | K | A | -2.1462 | |
| 511 | Y | A | -1.2561 | |
| 512 | G | A | 0.0000 | |
| 513 | F | A | 0.0000 | |
| 514 | G | A | 0.0000 | |
| 515 | Y | A | 0.0000 | |
| 516 | Q | A | 0.0000 | |
| 517 | L | A | 0.0000 | |
| 518 | S | A | -0.6735 | |
| 519 | D | A | 0.0000 | |
| 520 | H | A | -1.4476 | |
| 521 | T | A | 0.0000 | |
| 522 | V | A | 0.0000 | |
| 523 | G | A | 0.0000 | |
| 524 | V | A | 0.0000 | |
| 525 | L | A | 0.0000 | |
| 526 | F | A | 0.0000 | |
| 527 | N | A | -2.4097 | |
| 528 | N | A | -1.7705 | |
| 529 | G | A | 0.0000 | |
| 530 | A | A | 0.0000 | |
| 531 | H | A | 0.0000 | |
| 532 | M | A | 0.0000 | |
| 533 | S | A | 0.0000 | |
| 534 | L | A | 0.0000 | |
| 535 | L | A | -1.0557 | |
| 536 | P | A | -1.3459 | |
| 537 | D | A | -1.9749 | |
| 538 | K | A | -2.0826 | |
| 539 | K | A | -2.5701 | |
| 540 | T | A | -1.1369 | |
| 541 | V | A | 0.0000 | |
| 542 | H | A | 0.6805 | |
| 543 | Y | A | 0.2740 | |
| 544 | Y | A | 0.0000 | |
| 545 | A | A | -1.2469 | |
| 546 | E | A | -2.1226 | |
| 547 | L | A | -1.2371 | |
| 548 | G | A | -1.2375 | |
| 549 | Q | A | -1.6290 | |
| 550 | C | A | -0.0844 | |
| 551 | S | A | 0.6957 | |
| 552 | V | A | 1.7598 | |
| 553 | F | A | 0.0000 | |
| 554 | P | A | -1.1196 | |
| 555 | A | A | 0.0000 | |
| 556 | T | A | -1.3062 | |
| 557 | D | A | -2.1743 | |
| 558 | A | A | -1.0650 | |
| 559 | P | A | -1.4475 | |
| 560 | E | A | -2.2701 | |
| 561 | Q | A | -1.7162 | |
| 562 | F | A | -0.6333 | |
| 563 | I | A | -0.0527 | |
| 564 | S | A | -0.0530 | |
| 565 | Q | A | 0.0011 | |
| 566 | V | A | 0.0000 | |
| 567 | T | A | 0.0081 | |
| 568 | V | A | 0.0000 | |
| 569 | L | A | 0.0000 | |
| 570 | K | A | -0.8984 | |
| 571 | Y | A | 0.0000 | |
| 572 | F | A | 0.0000 | |
| 573 | S | A | 0.0000 | |
| 574 | H | A | -2.1766 | |
| 575 | Y | A | -1.6327 | |
| 576 | M | A | 0.0000 | |
| 577 | E | A | -3.0927 | |
| 578 | E | A | -3.0904 | |
| 579 | N | A | -2.1969 | |
| 580 | L | A | -0.9374 | |
| 581 | M | A | -0.3902 | |
| 582 | D | A | -1.8623 | |
| 583 | G | A | -1.7927 | |
| 584 | G | A | -2.3381 | |
| 585 | D | A | -2.4047 | |
| 586 | L | A | -1.1192 | |
| 587 | P | A | -0.3448 | |
| 588 | S | A | 0.2213 | |
| 589 | V | A | 1.6405 | |
| 590 | T | A | 0.2140 | |
| 591 | D | A | -0.6653 | |
| 592 | I | A | 0.2608 | |
| 593 | R | A | -2.1603 | |
| 594 | R | A | -2.7234 | |
| 595 | P | A | -1.7538 | |
| 596 | R | A | -1.2705 | |
| 597 | L | A | 0.0000 | |
| 598 | Y | A | -0.1714 | |
| 599 | L | A | 0.0000 | |
| 600 | L | A | 0.0000 | |
| 601 | Q | A | -0.5384 | |
| 602 | W | A | 0.0000 | |
| 603 | L | A | 0.0000 | |
| 604 | K | A | -0.6039 | |
| 605 | S | A | 0.0000 | |
| 606 | D | A | -1.4824 | |
| 607 | K | A | -1.4485 | |
| 608 | A | A | 0.0000 | |
| 609 | L | A | 0.0000 | |
| 610 | M | A | 0.0000 | |
| 611 | M | A | 0.0000 | |
| 612 | L | A | 0.0000 | |
| 613 | F | A | 0.0000 | |
| 614 | N | A | -0.7327 | |
| 615 | D | A | -1.4908 | |
| 616 | G | A | -0.7547 | |
| 617 | T | A | 0.0000 | |
| 618 | F | A | 0.0000 | |
| 619 | Q | A | 0.0000 | |
| 620 | V | A | 0.0000 | |
| 621 | N | A | 0.0000 | |
| 622 | F | A | 0.0000 | |
| 623 | Y | A | -0.9152 | |
| 624 | H | A | -1.6606 | |
| 625 | D | A | -1.9303 | |
| 626 | H | A | -2.3713 | |
| 627 | T | A | 0.0000 | |
| 628 | K | A | 0.0000 | |
| 629 | I | A | 0.0000 | |
| 630 | I | A | 0.0000 | |
| 631 | I | A | 0.0000 | |
| 632 | C | A | 0.0000 | |
| 633 | N | A | -1.9405 | |
| 634 | Q | A | -2.0558 | |
| 635 | N | A | -2.6352 | |
| 636 | E | A | -2.9912 | |
| 637 | E | A | -2.3038 | |
| 638 | Y | A | -1.1256 | |
| 639 | L | A | 0.0000 | |
| 640 | L | A | 0.0000 | |
| 641 | T | A | 0.0000 | |
| 642 | Y | A | -0.2367 | |
| 643 | I | A | 0.0000 | |
| 644 | N | A | -2.3773 | |
| 645 | E | A | -3.6803 | |
| 646 | D | A | -3.5894 | |
| 647 | R | A | -3.5011 | |
| 648 | I | A | -1.1174 | |
| 649 | S | A | -0.9720 | |
| 650 | T | A | -0.4462 | |
| 651 | T | A | 0.0000 | |
| 652 | F | A | 0.0000 | |
| 653 | R | A | -0.8352 | |
| 654 | L | A | 0.0000 | |
| 655 | T | A | 0.0831 | |
| 656 | T | A | -0.2823 | |
| 657 | L | A | 0.0000 | |
| 658 | L | A | 0.1154 | |
| 659 | M | A | 0.8741 | |
| 660 | S | A | -0.0847 | |
| 661 | G | A | 0.0000 | |
| 662 | C | A | 0.0000 | |
| 663 | S | A | -0.6240 | |
| 664 | L | A | -0.2191 | |
| 665 | E | A | -1.3600 | |
| 666 | L | A | 0.0000 | |
| 667 | K | A | -1.4078 | |
| 668 | H | A | -1.7403 | |
| 669 | R | A | -1.3168 | |
| 670 | M | A | 0.0000 | |
| 671 | E | A | -2.3861 | |
| 672 | Y | A | -1.3135 | |
| 673 | A | A | 0.0000 | |
| 674 | L | A | 0.0000 | |
| 675 | N | A | -1.0810 | |
| 676 | M | A | 0.0000 | |
| 677 | L | A | 0.0000 | |
| 678 | L | A | -0.1108 | |
| 679 | Q | A | -0.5224 | |
| 680 | R | A | -0.6241 | |
| 681 | C | A | -0.2965 | |
| 682 | N | A | -1.0119 |
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 | -1.011 | 4.515 | View | CSV | PDB |
| 4.5 | -1.0811 | 4.4546 | View | CSV | PDB |
| 5.0 | -1.1645 | 4.3834 | View | CSV | PDB |
| 5.5 | -1.2428 | 4.3071 | View | CSV | PDB |
| 6.0 | -1.2968 | 4.231 | View | CSV | PDB |
| 6.5 | -1.3157 | 4.1599 | View | CSV | PDB |
| 7.0 | -1.3041 | 4.0975 | View | CSV | PDB |
| 7.5 | -1.2744 | 4.1322 | View | CSV | PDB |
| 8.0 | -1.2352 | 4.2578 | View | CSV | PDB |
| 8.5 | -1.188 | 4.3856 | View | CSV | PDB |
| 9.0 | -1.1319 | 4.5133 | 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