| Chain sequence(s) | MGRASRSAVLRRALLLLLLLLLLRTTTTRALGPRISVPLGSEERLIRKFEAENISNYTALLLSQDGKTLYVGAREALFALNSNLSFLPGGEYQELLWSADADRKQQCSFKGKDPKRDCQNYIKILLPLNSSHLLTCGTAAFSPLCAYIHIASFTLAQDEAGNVILEDGKGRCPFDPNFKSTALVVDGELYTGTVSSFQGNDPAISRSQSSRPTKTESSLNWLQDPAFVASAYVPESLGSPIGDDDKIYFFFSETGQEFEFFENTIVSRVARVCKGDEGGERVLQQRWTSFLKAQLLCSRPDDGFPFNVLQDVFTLNPNPQDWRKTLFYGVFTSQWHRGTTEGSAICVFTMNDVQKAFDGLYKKVNRETQQWYTETHQVPTPRPGACITNSARERKINSSLQLPDRVLNFLKDHFLMDGQVRSRLLLLQPRARYQRVAVHRVPGLHSTYDVLFLGTGDGRLHKAVTLSSRVHIIEELQIFPQGQPVQNLLLDSHGGLLYASSHSGVVQVPVANCSLYPTCGDCLLARDPYCAWTGSACRLASLYQPDLASRPWTQDIEGASVKELCKNSSYKARFLVPGKPCKQVQIQPNTVNTLACPLLSNLATRLWVHNGAPVNASASCRVLPTGDLLLVGSQQGLGVFQCWSIEEGFQQLVASYCPEVMEEGVMDQKNQRDGTPVIINTSRVSAPAGGRASWGADKSYWNEFLVMCTLFVFAMVLLFLFFLYRHRDGMKLFLKQGECASVHPKTRPIVLPPETRPLNGVGPPSTPLDHRGYQALSDSSPGPRVFTESEKRPLSIQDSFVEVSPVCPRPRVRLGSEIRDSVV 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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:29:29)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/9eb3e62bbf5cb4/tmp/folded.pdb (00:29:29)
[INFO] Main: Simulation completed successfully. (00:45:12)
|
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 | 0.3471 | |
| 2 | G | A | -1.1310 | |
| 3 | R | A | -2.2826 | |
| 4 | A | A | -1.1974 | |
| 5 | S | A | -1.0389 | |
| 6 | R | A | -1.8060 | |
| 7 | S | A | -1.0219 | |
| 8 | A | A | -0.4485 | |
| 9 | V | A | 0.8181 | |
| 10 | L | A | 1.0406 | |
| 11 | R | A | -0.5190 | |
| 12 | R | A | -0.0763 | |
| 13 | A | A | 1.7251 | |
| 14 | L | A | 3.0460 | |
| 15 | L | A | 3.1084 | |
| 16 | L | A | 3.7453 | |
| 17 | L | A | 4.2759 | |
| 18 | L | A | 4.3791 | |
| 19 | L | A | 4.3654 | |
| 20 | L | A | 4.3318 | |
| 21 | L | A | 3.3002 | |
| 22 | L | A | 3.3149 | |
| 23 | L | A | 2.6376 | |
| 24 | R | A | -0.0003 | |
| 25 | T | A | 0.0167 | |
| 26 | T | A | -0.8053 | |
| 27 | T | A | -1.0553 | |
| 28 | T | A | -0.9522 | |
| 29 | R | A | -1.8468 | |
| 30 | A | A | -1.0982 | |
| 31 | L | A | -0.3841 | |
| 32 | G | A | -0.6547 | |
| 33 | P | A | -0.2611 | |
| 34 | R | A | 0.0000 | |
| 35 | I | A | 0.0000 | |
| 36 | S | A | -0.4376 | |
| 37 | V | A | 0.0000 | |
| 38 | P | A | -0.4243 | |
| 39 | L | A | 0.3418 | |
| 40 | G | A | -0.4779 | |
| 41 | S | A | -1.0214 | |
| 42 | E | A | -2.0636 | |
| 43 | E | A | -2.0269 | |
| 44 | R | A | 0.0000 | |
| 45 | L | A | 0.5873 | |
| 46 | I | A | 0.2856 | |
| 47 | R | A | -0.2960 | |
| 48 | K | A | -1.4013 | |
| 49 | F | A | 0.0000 | |
| 50 | E | A | -2.6806 | |
| 51 | A | A | 0.0000 | |
| 52 | E | A | -2.7835 | |
| 53 | N | A | -2.3246 | |
| 54 | I | A | -1.5216 | |
| 55 | S | A | -1.1416 | |
| 56 | N | A | -0.5730 | |
| 57 | Y | A | 0.0000 | |
| 58 | T | A | -0.4238 | |
| 59 | A | A | 0.0000 | |
| 60 | L | A | 0.3409 | |
| 61 | L | A | 0.3356 | |
| 62 | L | A | -0.4712 | |
| 63 | S | A | -1.4426 | |
| 64 | Q | A | -2.3591 | |
| 65 | D | A | -3.0798 | |
| 66 | G | A | -2.5600 | |
| 67 | K | A | -2.9121 | |
| 68 | T | A | -1.5392 | |
| 69 | L | A | 0.0000 | |
| 70 | Y | A | 0.0000 | |
| 71 | V | A | 0.0000 | |
| 72 | G | A | 0.0000 | |
| 73 | A | A | 0.0000 | |
| 74 | R | A | -0.7042 | |
| 75 | E | A | 0.0000 | |
| 76 | A | A | 0.0000 | |
| 77 | L | A | 0.0000 | |
| 78 | F | A | 0.0000 | |
| 79 | A | A | 0.0000 | |
| 80 | L | A | 0.0000 | |
| 81 | N | A | -1.6370 | |
| 82 | S | A | -1.3291 | |
| 83 | N | A | -1.4337 | |
| 84 | L | A | -0.6749 | |
| 85 | S | A | 0.0000 | |
| 86 | F | A | 0.0000 | |
| 87 | L | A | -0.2173 | |
| 88 | P | A | -0.5029 | |
| 89 | G | A | -0.7296 | |
| 90 | G | A | -0.9191 | |
| 91 | E | A | -1.8913 | |
| 92 | Y | A | -1.1160 | |
| 93 | Q | A | -1.6526 | |
| 94 | E | A | -1.3735 | |
| 95 | L | A | 0.0312 | |
| 96 | L | A | 1.1520 | |
| 97 | W | A | 0.0000 | |
| 98 | S | A | -0.0726 | |
| 99 | A | A | 0.0000 | |
| 100 | D | A | -2.1502 | |
| 101 | A | A | -2.1171 | |
| 102 | D | A | -3.2302 | |
| 103 | R | A | -2.6640 | |
| 104 | K | A | -2.6208 | |
| 105 | Q | A | -2.5218 | |
| 106 | Q | A | -2.1422 | |
| 107 | C | A | 0.0000 | |
| 108 | S | A | -1.1346 | |
| 109 | F | A | 0.3428 | |
| 110 | K | A | -1.0705 | |
| 111 | G | A | -0.4922 | |
| 112 | K | A | -1.2234 | |
| 113 | D | A | -1.4103 | |
| 114 | P | A | -1.9652 | |
| 115 | K | A | -2.8915 | |
| 116 | R | A | -2.9220 | |
| 117 | D | A | 0.0000 | |
| 118 | C | A | 0.0000 | |
| 119 | Q | A | -1.4042 | |
| 120 | N | A | 0.0000 | |
| 121 | Y | A | 0.0000 | |
| 122 | I | A | 0.0000 | |
| 123 | K | A | -0.5075 | |
| 124 | I | A | 0.0000 | |
| 125 | L | A | 0.0000 | |
| 126 | L | A | 0.1981 | |
| 127 | P | A | -0.3784 | |
| 128 | L | A | -0.6872 | |
| 129 | N | A | -1.3857 | |
| 130 | S | A | -0.9304 | |
| 131 | S | A | -0.5578 | |
| 132 | H | A | -0.5542 | |
| 133 | L | A | 0.0000 | |
| 134 | L | A | 0.0000 | |
| 135 | T | A | 0.0000 | |
| 136 | C | A | 0.0000 | |
| 137 | G | A | 0.0000 | |
| 138 | T | A | 0.0000 | |
| 139 | A | A | 0.0000 | |
| 140 | A | A | 0.0000 | |
| 141 | F | A | 0.0000 | |
| 142 | S | A | -0.8724 | |
| 143 | P | A | 0.0000 | |
| 144 | L | A | -0.6614 | |
| 145 | C | A | 0.0000 | |
| 146 | A | A | 0.0000 | |
| 147 | Y | A | 0.3611 | |
| 148 | I | A | 0.0000 | |
| 149 | H | A | -0.3827 | |
| 150 | I | A | 0.0685 | |
| 151 | A | A | 0.0590 | |
| 152 | S | A | -0.2133 | |
| 153 | F | A | 0.0000 | |
| 154 | T | A | -0.1704 | |
| 155 | L | A | 0.3243 | |
| 156 | A | A | -0.4146 | |
| 157 | Q | A | -1.8905 | |
| 158 | D | A | -2.4344 | |
| 159 | E | A | -2.7219 | |
| 160 | A | A | -1.8140 | |
| 161 | G | A | -1.9558 | |
| 162 | N | A | -1.7467 | |
| 163 | V | A | -0.1629 | |
| 164 | I | A | 0.3299 | |
| 165 | L | A | 0.5331 | |
| 166 | E | A | -0.7964 | |
| 167 | D | A | -2.2945 | |
| 168 | G | A | 0.0000 | |
| 169 | K | A | -2.1813 | |
| 170 | G | A | -1.4479 | |
| 171 | R | A | -1.0996 | |
| 172 | C | A | 0.0000 | |
| 173 | P | A | 0.0000 | |
| 174 | F | A | -0.2015 | |
| 175 | D | A | 0.0000 | |
| 176 | P | A | -1.0867 | |
| 177 | N | A | -1.5217 | |
| 178 | F | A | -0.8718 | |
| 179 | K | A | -1.2381 | |
| 180 | S | A | -0.7057 | |
| 181 | T | A | 0.0000 | |
| 182 | A | A | 0.1045 | |
| 183 | L | A | 0.3752 | |
| 184 | V | A | -0.2370 | |
| 185 | V | A | 0.0000 | |
| 186 | D | A | -2.0648 | |
| 187 | G | A | -1.3709 | |
| 188 | E | A | -1.0538 | |
| 189 | L | A | 0.0000 | |
| 190 | Y | A | 0.0000 | |
| 191 | T | A | 0.0000 | |
| 192 | G | A | 0.0000 | |
| 193 | T | A | 0.0000 | |
| 194 | V | A | 0.0000 | |
| 195 | S | A | 0.0000 | |
| 196 | S | A | -1.0462 | |
| 197 | F | A | -0.3564 | |
| 198 | Q | A | -1.3371 | |
| 199 | G | A | -1.3908 | |
| 200 | N | A | -2.4338 | |
| 201 | D | A | -2.5908 | |
| 202 | P | A | -1.7976 | |
| 203 | A | A | 0.0000 | |
| 204 | I | A | 0.0000 | |
| 205 | S | A | -0.5281 | |
| 206 | R | A | 0.0000 | |
| 207 | S | A | -0.5937 | |
| 208 | Q | A | -0.6534 | |
| 209 | S | A | -0.9036 | |
| 210 | S | A | -0.6782 | |
| 211 | R | A | -1.2620 | |
| 212 | P | A | -1.1423 | |
| 213 | T | A | 0.0000 | |
| 214 | K | A | -1.2976 | |
| 215 | T | A | 0.0000 | |
| 216 | E | A | -1.2232 | |
| 217 | S | A | -1.2368 | |
| 218 | S | A | -0.7059 | |
| 219 | L | A | -0.8213 | |
| 220 | N | A | -1.7740 | |
| 221 | W | A | 0.0000 | |
| 222 | L | A | 0.0000 | |
| 223 | Q | A | -1.8208 | |
| 224 | D | A | -2.5028 | |
| 225 | P | A | -1.2861 | |
| 226 | A | A | -0.5708 | |
| 227 | F | A | 0.0000 | |
| 228 | V | A | -0.0927 | |
| 229 | A | A | 0.0136 | |
| 230 | S | A | 0.1777 | |
| 231 | A | A | 0.0000 | |
| 232 | Y | A | 0.4876 | |
| 233 | V | A | 0.0000 | |
| 234 | P | A | -0.4754 | |
| 235 | E | A | 0.0000 | |
| 236 | S | A | -0.0674 | |
| 237 | L | A | -0.0493 | |
| 238 | G | A | -0.3317 | |
| 239 | S | A | -0.0040 | |
| 240 | P | A | 0.1798 | |
| 241 | I | A | 0.7892 | |
| 242 | G | A | -0.0788 | |
| 243 | D | A | -0.2826 | |
| 244 | D | A | -0.5012 | |
| 245 | D | A | -0.4420 | |
| 246 | K | A | 0.0000 | |
| 247 | I | A | 0.0000 | |
| 248 | Y | A | 0.0000 | |
| 249 | F | A | 0.0000 | |
| 250 | F | A | 0.0000 | |
| 251 | F | A | 0.0000 | |
| 252 | S | A | 0.0000 | |
| 253 | E | A | 0.0000 | |
| 254 | T | A | -1.1752 | |
| 255 | G | A | 0.0000 | |
| 256 | Q | A | -1.2481 | |
| 257 | E | A | -0.3461 | |
| 258 | F | A | 0.2414 | |
| 259 | E | A | -0.7823 | |
| 260 | F | A | 1.7169 | |
| 261 | F | A | 1.3411 | |
| 262 | E | A | -1.2451 | |
| 263 | N | A | -1.4519 | |
| 264 | T | A | 0.0000 | |
| 265 | I | A | 0.0000 | |
| 266 | V | A | 0.0000 | |
| 267 | S | A | 0.0000 | |
| 268 | R | A | 0.0000 | |
| 269 | V | A | 0.0000 | |
| 270 | A | A | 0.0000 | |
| 271 | R | A | -0.1527 | |
| 272 | V | A | 0.0000 | |
| 273 | C | A | 0.0000 | |
| 274 | K | A | -0.8517 | |
| 275 | G | A | -0.7222 | |
| 276 | D | A | 0.0000 | |
| 277 | E | A | -1.3058 | |
| 278 | G | A | 0.0000 | |
| 279 | G | A | 0.0000 | |
| 280 | E | A | -3.4107 | |
| 281 | R | A | -3.1895 | |
| 282 | V | A | -2.2087 | |
| 283 | L | A | 0.0000 | |
| 284 | Q | A | -2.8558 | |
| 285 | Q | A | -2.3322 | |
| 286 | R | A | -1.9262 | |
| 287 | W | A | 0.0000 | |
| 288 | T | A | 0.0000 | |
| 289 | S | A | 0.0000 | |
| 290 | F | A | 0.0000 | |
| 291 | L | A | 0.0000 | |
| 292 | K | A | 0.0000 | |
| 293 | A | A | 0.0000 | |
| 294 | Q | A | -0.7246 | |
| 295 | L | A | 0.0000 | |
| 296 | L | A | -0.7883 | |
| 297 | C | A | 0.0000 | |
| 298 | S | A | -1.3883 | |
| 299 | R | A | -2.1442 | |
| 300 | P | A | -2.2950 | |
| 301 | D | A | -3.1002 | |
| 302 | D | A | -3.0609 | |
| 303 | G | A | -2.0376 | |
| 304 | F | A | -1.0107 | |
| 305 | P | A | -0.3725 | |
| 306 | F | A | 0.0000 | |
| 307 | N | A | 0.0718 | |
| 308 | V | A | 0.1606 | |
| 309 | L | A | 0.0000 | |
| 310 | Q | A | -0.4833 | |
| 311 | D | A | 0.0000 | |
| 312 | V | A | 0.0000 | |
| 313 | F | A | 0.3372 | |
| 314 | T | A | 0.1401 | |
| 315 | L | A | 0.0000 | |
| 316 | N | A | -1.6369 | |
| 317 | P | A | -1.5459 | |
| 318 | N | A | -1.8243 | |
| 319 | P | A | -1.6399 | |
| 320 | Q | A | -2.1215 | |
| 321 | D | A | -2.4221 | |
| 322 | W | A | -2.1437 | |
| 323 | R | A | -3.3845 | |
| 324 | K | A | -3.2404 | |
| 325 | T | A | 0.0000 | |
| 326 | L | A | -0.7090 | |
| 327 | F | A | 0.0000 | |
| 328 | Y | A | 0.0000 | |
| 329 | G | A | 0.0000 | |
| 330 | V | A | 0.0000 | |
| 331 | F | A | 0.0000 | |
| 332 | T | A | 0.0000 | |
| 333 | S | A | 0.0000 | |
| 334 | Q | A | -0.3302 | |
| 335 | W | A | -0.1307 | |
| 336 | H | A | -1.3632 | |
| 337 | R | A | -2.3078 | |
| 338 | G | A | -1.6274 | |
| 339 | T | A | -1.3511 | |
| 340 | T | A | -1.8257 | |
| 341 | E | A | -2.5761 | |
| 342 | G | A | 0.0000 | |
| 343 | S | A | 0.0000 | |
| 344 | A | A | 0.0000 | |
| 345 | I | A | 0.0000 | |
| 346 | C | A | 0.0000 | |
| 347 | V | A | 0.0000 | |
| 348 | F | A | 0.0000 | |
| 349 | T | A | -1.9468 | |
| 350 | M | A | 0.0000 | |
| 351 | N | A | -2.7997 | |
| 352 | D | A | -2.7873 | |
| 353 | V | A | 0.0000 | |
| 354 | Q | A | -2.5121 | |
| 355 | K | A | -3.3481 | |
| 356 | A | A | 0.0000 | |
| 357 | F | A | 0.0000 | |
| 358 | D | A | -2.5052 | |
| 359 | G | A | -1.3985 | |
| 360 | L | A | -0.2375 | |
| 361 | Y | A | 0.0000 | |
| 362 | K | A | -0.2925 | |
| 363 | K | A | -0.7966 | |
| 364 | V | A | -1.5281 | |
| 365 | N | A | -2.5098 | |
| 366 | R | A | -3.4914 | |
| 367 | E | A | -3.3332 | |
| 368 | T | A | -2.4011 | |
| 369 | Q | A | -3.1200 | |
| 370 | Q | A | -2.2675 | |
| 371 | W | A | -0.9561 | |
| 372 | Y | A | 0.0760 | |
| 373 | T | A | 0.0548 | |
| 374 | E | A | 0.0000 | |
| 375 | T | A | -0.6160 | |
| 376 | H | A | -1.4672 | |
| 377 | Q | A | -1.5981 | |
| 378 | V | A | -0.7993 | |
| 379 | P | A | -0.9410 | |
| 380 | T | A | -0.6080 | |
| 381 | P | A | -0.6553 | |
| 382 | R | A | -0.5941 | |
| 383 | P | A | 0.0000 | |
| 384 | G | A | 0.0000 | |
| 385 | A | A | -0.4133 | |
| 386 | C | A | 0.0000 | |
| 387 | I | A | -0.6810 | |
| 388 | T | A | -0.7902 | |
| 389 | N | A | -1.8429 | |
| 390 | S | A | -1.8464 | |
| 391 | A | A | 0.0000 | |
| 392 | R | A | -3.6357 | |
| 393 | E | A | -4.0371 | |
| 394 | R | A | -4.1059 | |
| 395 | K | A | -4.0994 | |
| 396 | I | A | 0.0000 | |
| 397 | N | A | -2.8380 | |
| 398 | S | A | -1.5254 | |
| 399 | S | A | 0.0000 | |
| 400 | L | A | -1.8163 | |
| 401 | Q | A | -2.2603 | |
| 402 | L | A | 0.0000 | |
| 403 | P | A | -1.6864 | |
| 404 | D | A | -2.2985 | |
| 405 | R | A | -2.2858 | |
| 406 | V | A | 0.0000 | |
| 407 | L | A | 0.0000 | |
| 408 | N | A | -1.5704 | |
| 409 | F | A | -0.9852 | |
| 410 | L | A | 0.0000 | |
| 411 | K | A | -0.7830 | |
| 412 | D | A | -0.8470 | |
| 413 | H | A | 0.0000 | |
| 414 | F | A | 0.0000 | |
| 415 | L | A | 0.0000 | |
| 416 | M | A | 0.0000 | |
| 417 | D | A | -0.6419 | |
| 418 | G | A | -1.5934 | |
| 419 | Q | A | -1.8315 | |
| 420 | V | A | 0.0000 | |
| 421 | R | A | -2.6759 | |
| 422 | S | A | 0.0000 | |
| 423 | R | A | -2.0919 | |
| 424 | L | A | -0.7817 | |
| 425 | L | A | -0.2211 | |
| 426 | L | A | 0.0000 | |
| 427 | L | A | 0.1063 | |
| 428 | Q | A | 0.0000 | |
| 429 | P | A | -1.5519 | |
| 430 | R | A | -2.3941 | |
| 431 | A | A | 0.0000 | |
| 432 | R | A | -2.1540 | |
| 433 | Y | A | 0.0000 | |
| 434 | Q | A | -0.9805 | |
| 435 | R | A | -0.7238 | |
| 436 | V | A | 0.0000 | |
| 437 | A | A | 0.0000 | |
| 438 | V | A | 0.0000 | |
| 439 | H | A | -0.5127 | |
| 440 | R | A | -0.8838 | |
| 441 | V | A | 0.0000 | |
| 442 | P | A | -0.6430 | |
| 443 | G | A | -0.5225 | |
| 444 | L | A | -0.3865 | |
| 445 | H | A | -1.0563 | |
| 446 | S | A | -0.7993 | |
| 447 | T | A | -0.5591 | |
| 448 | Y | A | -0.5506 | |
| 449 | D | A | -0.4666 | |
| 450 | V | A | 0.0000 | |
| 451 | L | A | 0.0000 | |
| 452 | F | A | 0.0000 | |
| 453 | L | A | 0.0000 | |
| 454 | G | A | 0.0000 | |
| 455 | T | A | 0.0000 | |
| 456 | G | A | -1.4360 | |
| 457 | D | A | -1.6166 | |
| 458 | G | A | 0.0000 | |
| 459 | R | A | -0.9522 | |
| 460 | L | A | 0.0000 | |
| 461 | H | A | 0.0000 | |
| 462 | K | A | 0.0000 | |
| 463 | A | A | 0.0000 | |
| 464 | V | A | 0.0000 | |
| 465 | T | A | -0.3645 | |
| 466 | L | A | 0.0000 | |
| 467 | S | A | -0.6758 | |
| 468 | S | A | -0.7571 | |
| 469 | R | A | -0.8691 | |
| 470 | V | A | 0.0000 | |
| 471 | H | A | 0.0000 | |
| 472 | I | A | 0.0000 | |
| 473 | I | A | 0.0000 | |
| 474 | E | A | 0.0000 | |
| 475 | E | A | -0.4783 | |
| 476 | L | A | 0.0000 | |
| 477 | Q | A | -0.4126 | |
| 478 | I | A | 0.0000 | |
| 479 | F | A | 0.0000 | |
| 480 | P | A | -0.9783 | |
| 481 | Q | A | -1.7406 | |
| 482 | G | A | -1.4514 | |
| 483 | Q | A | -1.2911 | |
| 484 | P | A | -1.2573 | |
| 485 | V | A | 0.0000 | |
| 486 | Q | A | -0.8138 | |
| 487 | N | A | -0.3213 | |
| 488 | L | A | 0.1542 | |
| 489 | L | A | 0.5618 | |
| 490 | L | A | 0.2172 | |
| 491 | D | A | 0.0000 | |
| 492 | S | A | -0.8288 | |
| 493 | H | A | -1.5164 | |
| 494 | G | A | -1.4208 | |
| 495 | G | A | -0.6065 | |
| 496 | L | A | -0.1367 | |
| 497 | L | A | 0.0000 | |
| 498 | Y | A | 0.0000 | |
| 499 | A | A | 0.0000 | |
| 500 | S | A | 0.0000 | |
| 501 | S | A | 0.0000 | |
| 502 | H | A | -0.9271 | |
| 503 | S | A | -0.9697 | |
| 504 | G | A | 0.0000 | |
| 505 | V | A | 0.0000 | |
| 506 | V | A | 0.0000 | |
| 507 | Q | A | 0.0000 | |
| 508 | V | A | 0.0000 | |
| 509 | P | A | 0.1793 | |
| 510 | V | A | 0.0000 | |
| 511 | A | A | -0.2526 | |
| 512 | N | A | -0.4974 | |
| 513 | C | A | 0.0000 | |
| 514 | S | A | -0.7788 | |
| 515 | L | A | -0.5051 | |
| 516 | Y | A | 0.0000 | |
| 517 | P | A | -0.2533 | |
| 518 | T | A | -0.2325 | |
| 519 | C | A | 0.0000 | |
| 520 | G | A | 0.0000 | |
| 521 | D | A | 0.0000 | |
| 522 | C | A | 0.0000 | |
| 523 | L | A | 0.0000 | |
| 524 | L | A | 0.0000 | |
| 525 | A | A | 0.0000 | |
| 526 | R | A | 0.0000 | |
| 527 | D | A | 0.0000 | |
| 528 | P | A | 0.0000 | |
| 529 | Y | A | 0.0000 | |
| 530 | C | A | 0.0000 | |
| 531 | A | A | 0.0000 | |
| 532 | W | A | 0.0000 | |
| 533 | T | A | -0.5822 | |
| 534 | G | A | -0.7124 | |
| 535 | S | A | -0.4724 | |
| 536 | A | A | -0.5705 | |
| 537 | C | A | 0.0000 | |
| 538 | R | A | -1.0197 | |
| 539 | L | A | 0.0744 | |
| 540 | A | A | 0.0000 | |
| 541 | S | A | 0.3345 | |
| 542 | L | A | 1.0677 | |
| 543 | Y | A | 0.1477 | |
| 544 | Q | A | -0.9597 | |
| 545 | P | A | -1.2284 | |
| 546 | D | A | -1.6838 | |
| 547 | L | A | 0.0534 | |
| 548 | A | A | -0.6048 | |
| 549 | S | A | -0.7971 | |
| 550 | R | A | -1.2559 | |
| 551 | P | A | -0.9444 | |
| 552 | W | A | -0.6199 | |
| 553 | T | A | -0.2442 | |
| 554 | Q | A | -0.5017 | |
| 555 | D | A | -0.8633 | |
| 556 | I | A | 0.0000 | |
| 557 | E | A | -1.4378 | |
| 558 | G | A | -1.2377 | |
| 559 | A | A | 0.0000 | |
| 560 | S | A | -1.6544 | |
| 561 | V | A | 0.0000 | |
| 562 | K | A | -3.1222 | |
| 563 | E | A | -3.1182 | |
| 564 | L | A | -1.7877 | |
| 565 | C | A | -1.8772 | |
| 566 | K | A | -2.9263 | |
| 567 | N | A | -2.2135 | |
| 568 | S | A | -1.1631 | |
| 569 | S | A | -0.4741 | |
| 570 | Y | A | -0.5386 | |
| 571 | K | A | -1.1472 | |
| 572 | A | A | 0.1193 | |
| 573 | R | A | -0.5522 | |
| 574 | F | A | 2.0274 | |
| 575 | L | A | 2.5354 | |
| 576 | V | A | 2.1682 | |
| 577 | P | A | 0.8583 | |
| 578 | G | A | -0.5110 | |
| 579 | K | A | -1.7919 | |
| 580 | P | A | -1.3480 | |
| 581 | C | A | -1.1128 | |
| 582 | K | A | -1.9494 | |
| 583 | Q | A | -2.1546 | |
| 584 | V | A | -1.5947 | |
| 585 | Q | A | -2.0147 | |
| 586 | I | A | 0.0000 | |
| 587 | Q | A | -1.8427 | |
| 588 | P | A | 0.0000 | |
| 589 | N | A | -1.1842 | |
| 590 | T | A | 0.3127 | |
| 591 | V | A | 1.8077 | |
| 592 | N | A | 0.3201 | |
| 593 | T | A | 0.2398 | |
| 594 | L | A | 0.0000 | |
| 595 | A | A | -0.1338 | |
| 596 | C | A | 0.0000 | |
| 597 | P | A | -0.1462 | |
| 598 | L | A | 0.1207 | |
| 599 | L | A | 0.3051 | |
| 600 | S | A | 0.0000 | |
| 601 | N | A | -0.8179 | |
| 602 | L | A | 0.0541 | |
| 603 | A | A | -0.2798 | |
| 604 | T | A | -0.4472 | |
| 605 | R | A | -0.4035 | |
| 606 | L | A | 0.1478 | |
| 607 | W | A | 0.0000 | |
| 608 | V | A | 0.0000 | |
| 609 | H | A | -1.1951 | |
| 610 | N | A | -1.5842 | |
| 611 | G | A | -1.1693 | |
| 612 | A | A | -0.9273 | |
| 613 | P | A | -0.7781 | |
| 614 | V | A | -0.8938 | |
| 615 | N | A | -1.3997 | |
| 616 | A | A | -0.9171 | |
| 617 | S | A | -0.7185 | |
| 618 | A | A | -0.3628 | |
| 619 | S | A | -0.1422 | |
| 620 | C | A | 0.0000 | |
| 621 | R | A | -1.0915 | |
| 622 | V | A | 0.0088 | |
| 623 | L | A | 0.1012 | |
| 624 | P | A | -0.0016 | |
| 625 | T | A | 0.0489 | |
| 626 | G | A | -0.2450 | |
| 627 | D | A | -0.3464 | |
| 628 | L | A | 0.0000 | |
| 629 | L | A | 0.4117 | |
| 630 | L | A | 0.0000 | |
| 631 | V | A | 0.4312 | |
| 632 | G | A | 0.0000 | |
| 633 | S | A | -1.3616 | |
| 634 | Q | A | -2.6776 | |
| 635 | Q | A | -2.1755 | |
| 636 | G | A | -1.5858 | |
| 637 | L | A | 0.0000 | |
| 638 | G | A | -0.9362 | |
| 639 | V | A | -0.6783 | |
| 640 | F | A | 0.0000 | |
| 641 | Q | A | -0.4216 | |
| 642 | C | A | 0.0000 | |
| 643 | W | A | 0.1832 | |
| 644 | S | A | 0.1737 | |
| 645 | I | A | -0.1227 | |
| 646 | E | A | 0.0000 | |
| 647 | E | A | -1.8917 | |
| 648 | G | A | -1.4967 | |
| 649 | F | A | -1.1211 | |
| 650 | Q | A | -0.9022 | |
| 651 | Q | A | -0.1816 | |
| 652 | L | A | -0.1734 | |
| 653 | V | A | -0.0934 | |
| 654 | A | A | 0.0000 | |
| 655 | S | A | 0.0000 | |
| 656 | Y | A | 0.0000 | |
| 657 | C | A | -1.0543 | |
| 658 | P | A | 0.0000 | |
| 659 | E | A | -2.6411 | |
| 660 | V | A | -2.0857 | |
| 661 | M | A | -1.5821 | |
| 662 | E | A | -2.6330 | |
| 663 | E | A | -2.4106 | |
| 664 | G | A | -0.9112 | |
| 665 | V | A | 0.6029 | |
| 666 | M | A | 0.0897 | |
| 667 | D | A | -2.0353 | |
| 668 | Q | A | -2.8423 | |
| 669 | K | A | -3.7888 | |
| 670 | N | A | -4.0251 | |
| 671 | Q | A | -3.7997 | |
| 672 | R | A | -3.9970 | |
| 673 | D | A | -3.4187 | |
| 674 | G | A | -1.7521 | |
| 675 | T | A | -0.2961 | |
| 676 | P | A | 1.1143 | |
| 677 | V | A | 2.9614 | |
| 678 | I | A | 3.5456 | |
| 679 | I | A | 2.9883 | |
| 680 | N | A | 0.3359 | |
| 681 | T | A | 0.1143 | |
| 682 | S | A | -0.8477 | |
| 683 | R | A | -1.1795 | |
| 684 | V | A | 0.6971 | |
| 685 | S | A | 0.0626 | |
| 686 | A | A | 0.0389 | |
| 687 | P | A | -0.1425 | |
| 688 | A | A | -0.6443 | |
| 689 | G | A | -1.2262 | |
| 690 | G | A | -1.6432 | |
| 691 | R | A | -2.0748 | |
| 692 | A | A | -0.9054 | |
| 693 | S | A | -0.7885 | |
| 694 | W | A | 0.1425 | |
| 695 | G | A | -0.7792 | |
| 696 | A | A | -1.2588 | |
| 697 | D | A | -2.4697 | |
| 698 | K | A | -2.4352 | |
| 699 | S | A | -0.9723 | |
| 700 | Y | A | 0.4864 | |
| 701 | W | A | 1.0384 | |
| 702 | N | A | -0.4144 | |
| 703 | E | A | -0.3763 | |
| 704 | F | A | 1.8083 | |
| 705 | L | A | 2.0128 | |
| 706 | V | A | 2.4846 | |
| 707 | M | A | 3.2171 | |
| 708 | C | A | 3.0691 | |
| 709 | T | A | 3.3847 | |
| 710 | L | A | 4.6762 | |
| 711 | F | A | 5.0499 | |
| 712 | V | A | 5.0346 | |
| 713 | F | A | 5.1645 | |
| 714 | A | A | 4.0996 | |
| 715 | M | A | 4.3770 | |
| 716 | V | A | 4.8260 | |
| 717 | L | A | 4.4631 | |
| 718 | L | A | 4.5593 | |
| 719 | F | A | 4.7843 | |
| 720 | L | A | 3.5353 | |
| 721 | F | A | 3.5184 | |
| 722 | F | A | 3.1003 | |
| 723 | L | A | 1.5799 | |
| 724 | Y | A | 0.8720 | |
| 725 | R | A | -1.2442 | |
| 726 | H | A | -2.1073 | |
| 727 | R | A | -2.6945 | |
| 728 | D | A | -2.9664 | |
| 729 | G | A | -1.4717 | |
| 730 | M | A | -0.8647 | |
| 731 | K | A | -1.9033 | |
| 732 | L | A | -0.1397 | |
| 733 | F | A | 1.0778 | |
| 734 | L | A | 0.6179 | |
| 735 | K | A | -1.1879 | |
| 736 | Q | A | -1.1955 | |
| 737 | G | A | -1.1157 | |
| 738 | E | A | -1.9223 | |
| 739 | C | A | -0.5332 | |
| 740 | A | A | -0.0043 | |
| 741 | S | A | 0.3370 | |
| 742 | V | A | 1.2259 | |
| 743 | H | A | -0.6985 | |
| 744 | P | A | -1.4527 | |
| 745 | K | A | -2.5937 | |
| 746 | T | A | -1.7751 | |
| 747 | R | A | -1.8075 | |
| 748 | P | A | 0.2755 | |
| 749 | I | A | 2.6726 | |
| 750 | V | A | 3.1186 | |
| 751 | L | A | 2.4991 | |
| 752 | P | A | 0.5741 | |
| 753 | P | A | -0.9317 | |
| 754 | E | A | -2.3512 | |
| 755 | T | A | -1.8427 | |
| 756 | R | A | -2.3127 | |
| 757 | P | A | -1.0506 | |
| 758 | L | A | 0.4996 | |
| 759 | N | A | -0.6646 | |
| 760 | G | A | -0.0111 | |
| 761 | V | A | 1.0844 | |
| 762 | G | A | -0.1107 | |
| 763 | P | A | -0.2974 | |
| 764 | P | A | -0.4033 | |
| 765 | S | A | -0.3573 | |
| 766 | T | A | -0.2901 | |
| 767 | P | A | -0.2602 | |
| 768 | L | A | -0.0817 | |
| 769 | D | A | -2.2655 | |
| 770 | H | A | -2.2933 | |
| 771 | R | A | -2.7724 | |
| 772 | G | A | -1.6135 | |
| 773 | Y | A | 0.1630 | |
| 774 | Q | A | -0.6446 | |
| 775 | A | A | 0.2667 | |
| 776 | L | A | 0.9590 | |
| 777 | S | A | -0.5437 | |
| 778 | D | A | -1.7201 | |
| 779 | S | A | -1.1523 | |
| 780 | S | A | -1.0642 | |
| 781 | P | A | -1.1527 | |
| 782 | G | A | -1.0325 | |
| 783 | P | A | -0.7609 | |
| 784 | R | A | -0.7116 | |
| 785 | V | A | 1.4649 | |
| 786 | F | A | 1.1072 | |
| 787 | T | A | -0.5946 | |
| 788 | E | A | -2.6798 | |
| 789 | S | A | -2.7112 | |
| 790 | E | A | -3.3983 | |
| 791 | K | A | -3.7768 | |
| 792 | R | A | -3.4888 | |
| 793 | P | A | -1.2590 | |
| 794 | L | A | -0.1801 | |
| 795 | S | A | 0.0330 | |
| 796 | I | A | 1.2206 | |
| 797 | Q | A | -0.7602 | |
| 798 | D | A | -1.4031 | |
| 799 | S | A | 0.2655 | |
| 800 | F | A | 1.6382 | |
| 801 | V | A | 1.9152 | |
| 802 | E | A | 0.2218 | |
| 803 | V | A | 1.2050 | |
| 804 | S | A | -0.0237 | |
| 805 | P | A | -0.2222 | |
| 806 | V | A | -0.0484 | |
| 807 | C | A | -0.3415 | |
| 808 | P | A | -0.4425 | |
| 809 | R | A | -0.8175 | |
| 810 | P | A | 0.3813 | |
| 811 | R | A | -0.2710 | |
| 812 | V | A | 0.3131 | |
| 813 | R | A | -1.5357 | |
| 814 | L | A | -1.0780 | |
| 815 | G | A | -1.1164 | |
| 816 | S | A | -1.5331 | |
| 817 | E | A | -2.5153 | |
| 818 | I | A | -2.2518 | |
| 819 | R | A | -2.9852 | |
| 820 | D | A | -2.4453 | |
| 821 | S | A | -0.3803 | |
| 822 | V | A | 1.5382 | |
| 823 | V | A | 2.4716 |
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 | -0.2338 | 8.6895 | View | CSV | PDB |
| 4.5 | -0.286 | 8.6895 | View | CSV | PDB |
| 5.0 | -0.3486 | 8.6895 | View | CSV | PDB |
| 5.5 | -0.4104 | 8.6895 | View | CSV | PDB |
| 6.0 | -0.4602 | 8.6895 | View | CSV | PDB |
| 6.5 | -0.4913 | 8.6895 | View | CSV | PDB |
| 7.0 | -0.5044 | 8.6895 | View | CSV | PDB |
| 7.5 | -0.5054 | 8.6895 | View | CSV | PDB |
| 8.0 | -0.4985 | 8.6895 | View | CSV | PDB |
| 8.5 | -0.4849 | 8.6895 | View | CSV | PDB |
| 9.0 | -0.4637 | 8.6895 | 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