| Chain sequence(s) | MAALSGGGGSSSGGGGGGGGGGGGGGGGGAEQGQALFNGDMEPEAGAGAAASSAADPAIPEEVWNIKQMIKLTQEHIEALLDKFGGEHNPPSIYLEAYEEYTSKLDALQQREQQLLESLVFQTPTDVSRNNPKSPQKPIVRVFLPNKQRTVVPARCGVTVRDSLKKALMMRGLIPECCAVYRIQDGEKKPIGWDTDISWLTGEELHVEVLENVPLTTHNFVRKTFFTLAFCDFCRKLLFQGFRCQTCGYKFHQRCSTEVPLMCVNYDQLDLLFVSKFFEHHPVPQEEAFSAETTLPSGCSSAPPSDSIGPQILTSPSPSKSIPIPQPFRPADEDHRNQFGQRDRSSSAPNVHINTIEPVNIDEKFPEVELQDQRDLIRDQGFRGDGAPLNQLMRCLRKYQSRTPSPLLHSVPSEIVFDFEPGPVFRGSTTGLSATPPASLPGSLTNVKALQKSPGPQRERKSSSSSSSTEDRSRMKTLGRRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPKIHRSASEPSLNRAGFQTEDFSLYACASPKTPIQAGGYGEFAAFK 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. (00:00:15)
[INFO] FoldX: Starting FoldX energy minimization (00:00:15)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:44:38)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/a25b09b2cd5b43/tmp/folded.pdb (00:44:38)
[INFO] Main: Simulation completed successfully. (00:54:39)
|
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 | 1.1142 | |
| 2 | A | A | 0.8453 | |
| 3 | A | A | 1.0582 | |
| 4 | L | A | 1.3525 | |
| 5 | S | A | 0.1753 | |
| 6 | G | A | -0.6485 | |
| 7 | G | A | -1.1368 | |
| 8 | G | A | -1.1364 | |
| 9 | G | A | -0.9506 | |
| 10 | S | A | -0.7207 | |
| 11 | S | A | -0.6325 | |
| 12 | S | A | -0.7022 | |
| 13 | G | A | -0.9421 | |
| 14 | G | A | -1.0681 | |
| 15 | G | A | -1.1359 | |
| 16 | G | A | -1.1428 | |
| 17 | G | A | -1.1435 | |
| 18 | G | A | -1.1416 | |
| 19 | G | A | -1.1412 | |
| 20 | G | A | -1.1405 | |
| 21 | G | A | -1.1379 | |
| 22 | G | A | -1.1354 | |
| 23 | G | A | -1.1361 | |
| 24 | G | A | -1.1388 | |
| 25 | G | A | -1.1372 | |
| 26 | G | A | -1.2052 | |
| 27 | G | A | -1.1670 | |
| 28 | G | A | -1.0479 | |
| 29 | G | A | -1.2351 | |
| 30 | A | A | -1.5423 | |
| 31 | E | A | -2.5878 | |
| 32 | Q | A | -2.6146 | |
| 33 | G | A | -1.8606 | |
| 34 | Q | A | -1.3311 | |
| 35 | A | A | 0.6257 | |
| 36 | L | A | 1.9454 | |
| 37 | F | A | 2.0361 | |
| 38 | N | A | -0.6238 | |
| 39 | G | A | -1.3024 | |
| 40 | D | A | -2.1888 | |
| 41 | M | A | -0.8387 | |
| 42 | E | A | -2.2187 | |
| 43 | P | A | -1.8836 | |
| 44 | E | A | -2.3819 | |
| 45 | A | A | -1.1354 | |
| 46 | G | A | -0.8846 | |
| 47 | A | A | -0.3661 | |
| 48 | G | A | -0.4924 | |
| 49 | A | A | -0.1180 | |
| 50 | A | A | -0.0408 | |
| 51 | A | A | -0.0606 | |
| 52 | S | A | -0.2470 | |
| 53 | S | A | -0.5760 | |
| 54 | A | A | -0.5312 | |
| 55 | A | A | -0.9821 | |
| 56 | D | A | -1.7837 | |
| 57 | P | A | -1.4998 | |
| 58 | A | A | -1.2952 | |
| 59 | I | A | -0.7398 | |
| 60 | P | A | -1.0843 | |
| 61 | E | A | -2.0719 | |
| 62 | E | A | -1.8190 | |
| 63 | V | A | 0.0000 | |
| 64 | W | A | -0.4826 | |
| 65 | N | A | -1.2567 | |
| 66 | I | A | 0.0000 | |
| 67 | K | A | -1.9321 | |
| 68 | Q | A | -1.1374 | |
| 69 | M | A | -1.0780 | |
| 70 | I | A | -2.0132 | |
| 71 | K | A | -2.5212 | |
| 72 | L | A | -1.8238 | |
| 73 | T | A | 0.0000 | |
| 74 | Q | A | -2.6014 | |
| 75 | E | A | -3.2130 | |
| 76 | H | A | -2.2999 | |
| 77 | I | A | 0.0000 | |
| 78 | E | A | -3.1644 | |
| 79 | A | A | -2.2996 | |
| 80 | L | A | -1.2660 | |
| 81 | L | A | -1.6304 | |
| 82 | D | A | -2.7436 | |
| 83 | K | A | -2.6228 | |
| 84 | F | A | -1.4630 | |
| 85 | G | A | -1.9649 | |
| 86 | G | A | -2.2208 | |
| 87 | E | A | -3.0212 | |
| 88 | H | A | -2.5796 | |
| 89 | N | A | -2.4313 | |
| 90 | P | A | -1.2227 | |
| 91 | P | A | -0.0221 | |
| 92 | S | A | 0.4282 | |
| 93 | I | A | 1.4055 | |
| 94 | Y | A | 0.0000 | |
| 95 | L | A | 0.1913 | |
| 96 | E | A | -1.5925 | |
| 97 | A | A | -1.0288 | |
| 98 | Y | A | -1.1439 | |
| 99 | E | A | -2.7465 | |
| 100 | E | A | -3.1089 | |
| 101 | Y | A | -1.9367 | |
| 102 | T | A | -1.9421 | |
| 103 | S | A | -2.3516 | |
| 104 | K | A | -2.6001 | |
| 105 | L | A | -2.4720 | |
| 106 | D | A | -2.9613 | |
| 107 | A | A | -2.4958 | |
| 108 | L | A | 0.0000 | |
| 109 | Q | A | -3.5327 | |
| 110 | Q | A | -3.8406 | |
| 111 | R | A | -4.0210 | |
| 112 | E | A | -3.2532 | |
| 113 | Q | A | -3.1176 | |
| 114 | Q | A | -2.7421 | |
| 115 | L | A | -1.3432 | |
| 116 | L | A | -0.0647 | |
| 117 | E | A | -0.3012 | |
| 118 | S | A | 0.4958 | |
| 119 | L | A | 1.1538 | |
| 120 | V | A | 2.3087 | |
| 121 | F | A | 2.2674 | |
| 122 | Q | A | 0.4210 | |
| 123 | T | A | 0.2551 | |
| 124 | P | A | -0.2746 | |
| 125 | T | A | -0.4588 | |
| 126 | D | A | -1.0792 | |
| 127 | V | A | 0.4146 | |
| 128 | S | A | -0.9215 | |
| 129 | R | A | -2.5155 | |
| 130 | N | A | -2.9523 | |
| 131 | N | A | -2.7882 | |
| 132 | P | A | -2.0430 | |
| 133 | K | A | -2.4161 | |
| 134 | S | A | -1.7383 | |
| 135 | P | A | -1.7487 | |
| 136 | Q | A | -2.4446 | |
| 137 | K | A | -2.5270 | |
| 138 | P | A | -1.5619 | |
| 139 | I | A | -0.9164 | |
| 140 | V | A | 0.0000 | |
| 141 | R | A | -1.2416 | |
| 142 | V | A | 0.0000 | |
| 143 | F | A | -1.5783 | |
| 144 | L | A | 0.0000 | |
| 145 | P | A | 0.0000 | |
| 146 | N | A | -2.6671 | |
| 147 | K | A | -2.9864 | |
| 148 | Q | A | -2.6922 | |
| 149 | R | A | -2.5436 | |
| 150 | T | A | -0.6957 | |
| 151 | V | A | 0.3055 | |
| 152 | V | A | 0.0000 | |
| 153 | P | A | -0.4487 | |
| 154 | A | A | 0.0000 | |
| 155 | R | A | -0.8571 | |
| 156 | C | A | 0.1820 | |
| 157 | G | A | -0.5142 | |
| 158 | V | A | -0.7864 | |
| 159 | T | A | -1.3276 | |
| 160 | V | A | 0.0000 | |
| 161 | R | A | -1.9566 | |
| 162 | D | A | -2.6230 | |
| 163 | S | A | -1.5128 | |
| 164 | L | A | 0.0000 | |
| 165 | K | A | -1.8704 | |
| 166 | K | A | -1.9716 | |
| 167 | A | A | 0.0000 | |
| 168 | L | A | 0.0000 | |
| 169 | M | A | 0.2261 | |
| 170 | M | A | 0.4615 | |
| 171 | R | A | -0.0651 | |
| 172 | G | A | 0.7639 | |
| 173 | L | A | 0.0000 | |
| 174 | I | A | 0.1555 | |
| 175 | P | A | 0.0000 | |
| 176 | E | A | -0.2613 | |
| 177 | C | A | 0.0000 | |
| 178 | C | A | 0.0000 | |
| 179 | A | A | -0.4503 | |
| 180 | V | A | 0.0000 | |
| 181 | Y | A | -1.5660 | |
| 182 | R | A | -1.9146 | |
| 183 | I | A | -2.0975 | |
| 184 | Q | A | -2.5625 | |
| 185 | D | A | -2.8944 | |
| 186 | G | A | -2.7225 | |
| 187 | E | A | -3.7435 | |
| 188 | K | A | -3.5524 | |
| 189 | K | A | -2.8218 | |
| 190 | P | A | -1.3462 | |
| 191 | I | A | -0.7844 | |
| 192 | G | A | -0.5410 | |
| 193 | W | A | -0.8913 | |
| 194 | D | A | -1.2785 | |
| 195 | T | A | -0.3972 | |
| 196 | D | A | -0.5826 | |
| 197 | I | A | 0.0000 | |
| 198 | S | A | 0.2265 | |
| 199 | W | A | 0.9459 | |
| 200 | L | A | 0.0000 | |
| 201 | T | A | -0.5766 | |
| 202 | G | A | -0.8164 | |
| 203 | E | A | -0.9635 | |
| 204 | E | A | -1.1263 | |
| 205 | L | A | 0.0000 | |
| 206 | H | A | -1.4509 | |
| 207 | V | A | 0.0000 | |
| 208 | E | A | -1.6048 | |
| 209 | V | A | -1.1627 | |
| 210 | L | A | 0.0000 | |
| 211 | E | A | -2.5079 | |
| 212 | N | A | -1.9505 | |
| 213 | V | A | 0.0000 | |
| 214 | P | A | -0.5518 | |
| 215 | L | A | 0.3110 | |
| 216 | T | A | 0.3205 | |
| 217 | T | A | 0.3206 | |
| 218 | H | A | 0.1034 | |
| 219 | N | A | -0.7516 | |
| 220 | F | A | -1.0552 | |
| 221 | V | A | -1.6276 | |
| 222 | R | A | -2.8674 | |
| 223 | K | A | -1.8589 | |
| 224 | T | A | -0.6458 | |
| 225 | F | A | 0.0000 | |
| 226 | F | A | 1.8158 | |
| 227 | T | A | 1.0859 | |
| 228 | L | A | 1.3844 | |
| 229 | A | A | 0.0000 | |
| 230 | F | A | -0.0398 | |
| 231 | C | A | 0.0000 | |
| 232 | D | A | -0.1730 | |
| 233 | F | A | 0.0926 | |
| 234 | C | A | -0.5976 | |
| 235 | R | A | -0.8338 | |
| 236 | K | A | -1.5237 | |
| 237 | L | A | -0.3837 | |
| 238 | L | A | 0.0000 | |
| 239 | F | A | 0.5205 | |
| 240 | Q | A | -1.4032 | |
| 241 | G | A | 0.0000 | |
| 242 | F | A | -1.6546 | |
| 243 | R | A | -1.4958 | |
| 244 | C | A | 0.0000 | |
| 245 | Q | A | -0.5838 | |
| 246 | T | A | -0.3622 | |
| 247 | C | A | -0.3790 | |
| 248 | G | A | -0.5297 | |
| 249 | Y | A | -0.0832 | |
| 250 | K | A | -0.7983 | |
| 251 | F | A | 0.0000 | |
| 252 | H | A | -1.8409 | |
| 253 | Q | A | -2.6199 | |
| 254 | R | A | -2.9211 | |
| 255 | C | A | 0.0000 | |
| 256 | S | A | -1.2605 | |
| 257 | T | A | -1.2314 | |
| 258 | E | A | -1.6206 | |
| 259 | V | A | -0.2352 | |
| 260 | P | A | 0.5776 | |
| 261 | L | A | 1.4345 | |
| 262 | M | A | 1.0451 | |
| 263 | C | A | 0.0000 | |
| 264 | V | A | 0.3233 | |
| 265 | N | A | -0.6695 | |
| 266 | Y | A | -0.7211 | |
| 267 | D | A | -1.6415 | |
| 268 | Q | A | -0.6388 | |
| 269 | L | A | 0.0000 | |
| 270 | D | A | 0.0473 | |
| 271 | L | A | 1.1111 | |
| 272 | L | A | 0.0000 | |
| 273 | F | A | 1.8447 | |
| 274 | V | A | 1.7321 | |
| 275 | S | A | 0.8847 | |
| 276 | K | A | 0.4135 | |
| 277 | F | A | 1.6393 | |
| 278 | F | A | 1.1445 | |
| 279 | E | A | -1.2454 | |
| 280 | H | A | -1.2733 | |
| 281 | H | A | -0.3856 | |
| 282 | P | A | 0.0154 | |
| 283 | V | A | 0.7826 | |
| 284 | P | A | -0.8381 | |
| 285 | Q | A | -2.2336 | |
| 286 | E | A | -2.9435 | |
| 287 | E | A | -2.5659 | |
| 288 | A | A | -0.4481 | |
| 289 | F | A | 1.2618 | |
| 290 | S | A | 0.3931 | |
| 291 | A | A | -0.5571 | |
| 292 | E | A | -1.8859 | |
| 293 | T | A | -0.6642 | |
| 294 | T | A | 0.1733 | |
| 295 | L | A | 1.3186 | |
| 296 | P | A | 0.3016 | |
| 297 | S | A | -0.0459 | |
| 298 | G | A | -0.2671 | |
| 299 | C | A | 0.2706 | |
| 300 | S | A | -0.0305 | |
| 301 | S | A | -0.1789 | |
| 302 | A | A | -0.2634 | |
| 303 | P | A | -0.4532 | |
| 304 | P | A | -0.8286 | |
| 305 | S | A | -1.3020 | |
| 306 | D | A | -1.6387 | |
| 307 | S | A | -0.3852 | |
| 308 | I | A | 1.2629 | |
| 309 | G | A | 0.0944 | |
| 310 | P | A | -0.1973 | |
| 311 | Q | A | 0.0144 | |
| 312 | I | A | 2.0665 | |
| 313 | L | A | 2.1929 | |
| 314 | T | A | 0.9856 | |
| 315 | S | A | -0.1439 | |
| 316 | P | A | -0.5500 | |
| 317 | S | A | -0.7386 | |
| 318 | P | A | -0.9073 | |
| 319 | S | A | -1.0490 | |
| 320 | K | A | -1.5239 | |
| 321 | S | A | 0.0577 | |
| 322 | I | A | 1.8034 | |
| 323 | P | A | 1.2362 | |
| 324 | I | A | 1.8932 | |
| 325 | P | A | 0.5501 | |
| 326 | Q | A | -0.6735 | |
| 327 | P | A | -0.2218 | |
| 328 | F | A | 0.4973 | |
| 329 | R | A | -1.6575 | |
| 330 | P | A | -1.5045 | |
| 331 | A | A | -2.0824 | |
| 332 | D | A | -3.9447 | |
| 333 | E | A | -4.6276 | |
| 334 | D | A | -4.5111 | |
| 335 | H | A | -4.2564 | |
| 336 | R | A | -4.0989 | |
| 337 | N | A | -3.4423 | |
| 338 | Q | A | -2.2368 | |
| 339 | F | A | 0.0318 | |
| 340 | G | A | -1.2984 | |
| 341 | Q | A | -2.8626 | |
| 342 | R | A | -3.7577 | |
| 343 | D | A | -4.1037 | |
| 344 | R | A | -3.3386 | |
| 345 | S | A | -1.8411 | |
| 346 | S | A | -1.0898 | |
| 347 | S | A | -0.7751 | |
| 348 | A | A | -0.2258 | |
| 349 | P | A | -0.0653 | |
| 350 | N | A | -0.1305 | |
| 351 | V | A | 1.0813 | |
| 352 | H | A | 0.1927 | |
| 353 | I | A | 1.4332 | |
| 354 | N | A | -0.1517 | |
| 355 | T | A | -0.0479 | |
| 356 | I | A | 0.9158 | |
| 357 | E | A | -1.0350 | |
| 358 | P | A | 0.0856 | |
| 359 | V | A | 1.0008 | |
| 360 | N | A | -1.0399 | |
| 361 | I | A | 0.3691 | |
| 362 | D | A | -1.9376 | |
| 363 | E | A | -2.5990 | |
| 364 | K | A | -2.1637 | |
| 365 | F | A | 0.0173 | |
| 366 | P | A | -0.6482 | |
| 367 | E | A | -1.1175 | |
| 368 | V | A | 0.4667 | |
| 369 | E | A | -1.3243 | |
| 370 | L | A | -0.2115 | |
| 371 | Q | A | -1.8451 | |
| 372 | D | A | -3.2391 | |
| 373 | Q | A | -3.4609 | |
| 374 | R | A | -3.1197 | |
| 375 | D | A | -1.5560 | |
| 376 | L | A | 0.4973 | |
| 377 | I | A | 0.8671 | |
| 378 | R | A | -1.8934 | |
| 379 | D | A | -2.9286 | |
| 380 | Q | A | -2.2968 | |
| 381 | G | A | -1.1651 | |
| 382 | F | A | 0.4818 | |
| 383 | R | A | -1.6059 | |
| 384 | G | A | -1.9184 | |
| 385 | D | A | -2.6042 | |
| 386 | G | A | -1.4604 | |
| 387 | A | A | -0.3633 | |
| 388 | P | A | 0.1562 | |
| 389 | L | A | 0.5818 | |
| 390 | N | A | -0.7717 | |
| 391 | Q | A | -0.5687 | |
| 392 | L | A | 0.8150 | |
| 393 | M | A | 0.7572 | |
| 394 | R | A | -0.2059 | |
| 395 | C | A | 0.5109 | |
| 396 | L | A | 0.3626 | |
| 397 | R | A | -1.6424 | |
| 398 | K | A | -1.9383 | |
| 399 | Y | A | -0.6747 | |
| 400 | Q | A | -1.7045 | |
| 401 | S | A | -1.6166 | |
| 402 | R | A | -2.3414 | |
| 403 | T | A | -1.4774 | |
| 404 | P | A | -0.8905 | |
| 405 | S | A | -0.3688 | |
| 406 | P | A | 0.6689 | |
| 407 | L | A | 1.8961 | |
| 408 | L | A | 1.7388 | |
| 409 | H | A | 0.4007 | |
| 410 | S | A | 0.6167 | |
| 411 | V | A | 1.2898 | |
| 412 | P | A | 0.1838 | |
| 413 | S | A | 0.1983 | |
| 414 | E | A | -0.0458 | |
| 415 | I | A | 2.0854 | |
| 416 | V | A | 2.9072 | |
| 417 | F | A | 2.2539 | |
| 418 | D | A | 0.1201 | |
| 419 | F | A | 0.6746 | |
| 420 | E | A | -1.4319 | |
| 421 | P | A | -0.8523 | |
| 422 | G | A | -0.3238 | |
| 423 | P | A | 0.3715 | |
| 424 | V | A | 1.9091 | |
| 425 | F | A | 1.6370 | |
| 426 | R | A | -0.7820 | |
| 427 | G | A | -0.7335 | |
| 428 | S | A | -0.7970 | |
| 429 | T | A | -0.4417 | |
| 430 | T | A | -0.1087 | |
| 431 | G | A | 0.2201 | |
| 432 | L | A | 1.1900 | |
| 433 | S | A | 0.4393 | |
| 434 | A | A | 0.1896 | |
| 435 | T | A | -0.2661 | |
| 436 | P | A | -0.3846 | |
| 437 | P | A | -0.2536 | |
| 438 | A | A | 0.0747 | |
| 439 | S | A | 0.4598 | |
| 440 | L | A | 1.2179 | |
| 441 | P | A | 0.1632 | |
| 442 | G | A | -0.0838 | |
| 443 | S | A | 0.1816 | |
| 444 | L | A | 1.0172 | |
| 445 | T | A | 0.4794 | |
| 446 | N | A | -0.4070 | |
| 447 | V | A | 0.3381 | |
| 448 | K | A | -0.7431 | |
| 449 | A | A | -0.0670 | |
| 450 | L | A | 0.2864 | |
| 451 | Q | A | -1.4210 | |
| 452 | K | A | -2.1921 | |
| 453 | S | A | -1.4945 | |
| 454 | P | A | -0.9710 | |
| 455 | G | A | -0.9769 | |
| 456 | P | A | -1.4876 | |
| 457 | Q | A | -2.7625 | |
| 458 | R | A | -3.7479 | |
| 459 | E | A | -4.3052 | |
| 460 | R | A | -4.0360 | |
| 461 | K | A | -3.1498 | |
| 462 | S | A | -1.5591 | |
| 463 | S | A | -0.8080 | |
| 464 | S | A | -0.5218 | |
| 465 | S | A | -0.5152 | |
| 466 | S | A | -0.5191 | |
| 467 | S | A | -0.7018 | |
| 468 | S | A | -1.5608 | |
| 469 | T | A | -2.0269 | |
| 470 | E | A | -3.6962 | |
| 471 | D | A | -3.9936 | |
| 472 | R | A | -3.8930 | |
| 473 | S | A | -3.1031 | |
| 474 | R | A | -3.0940 | |
| 475 | M | A | -1.1831 | |
| 476 | K | A | -1.9320 | |
| 477 | T | A | -0.7420 | |
| 478 | L | A | 0.0206 | |
| 479 | G | A | -1.7224 | |
| 480 | R | A | -3.2714 | |
| 481 | R | A | -3.9334 | |
| 482 | D | A | -3.8253 | |
| 483 | S | A | -2.6948 | |
| 484 | S | A | -2.2418 | |
| 485 | D | A | -2.5775 | |
| 486 | D | A | -2.7614 | |
| 487 | W | A | -1.1558 | |
| 488 | E | A | -1.8112 | |
| 489 | I | A | 0.0000 | |
| 490 | P | A | -1.8631 | |
| 491 | D | A | -2.9779 | |
| 492 | G | A | -1.7962 | |
| 493 | Q | A | -1.6725 | |
| 494 | I | A | -1.0189 | |
| 495 | T | A | -0.8442 | |
| 496 | V | A | -0.2685 | |
| 497 | G | A | -1.3717 | |
| 498 | Q | A | -1.8015 | |
| 499 | R | A | -1.7227 | |
| 500 | I | A | 0.3215 | |
| 501 | G | A | 0.0480 | |
| 502 | S | A | -0.3000 | |
| 503 | G | A | -0.5186 | |
| 504 | S | A | -0.6396 | |
| 505 | F | A | -0.2389 | |
| 506 | G | A | 0.0000 | |
| 507 | T | A | -0.3715 | |
| 508 | V | A | 0.0296 | |
| 509 | Y | A | -0.6471 | |
| 510 | K | A | -1.4830 | |
| 511 | G | A | 0.0000 | |
| 512 | K | A | -2.4926 | |
| 513 | W | A | -1.5864 | |
| 514 | H | A | -1.5335 | |
| 515 | G | A | -1.9019 | |
| 516 | D | A | -2.8201 | |
| 517 | V | A | 0.0000 | |
| 518 | A | A | -0.4917 | |
| 519 | V | A | 0.0000 | |
| 520 | K | A | -0.2095 | |
| 521 | M | A | -0.0521 | |
| 522 | L | A | 0.0000 | |
| 523 | N | A | -1.2165 | |
| 524 | V | A | -0.3700 | |
| 525 | T | A | -0.5755 | |
| 526 | A | A | -0.1549 | |
| 527 | P | A | -0.4846 | |
| 528 | T | A | -0.6820 | |
| 529 | P | A | -1.0315 | |
| 530 | Q | A | -1.8754 | |
| 531 | Q | A | -1.4639 | |
| 532 | L | A | -0.8684 | |
| 533 | Q | A | -1.7972 | |
| 534 | A | A | -1.5968 | |
| 535 | F | A | 0.0000 | |
| 536 | K | A | -1.6070 | |
| 537 | N | A | -1.5969 | |
| 538 | E | A | -0.8231 | |
| 539 | V | A | 0.0000 | |
| 540 | G | A | -0.8575 | |
| 541 | V | A | -0.6157 | |
| 542 | L | A | 0.0000 | |
| 543 | R | A | -1.0760 | |
| 544 | K | A | -2.2650 | |
| 545 | T | A | 0.0000 | |
| 546 | R | A | -2.0135 | |
| 547 | H | A | -0.7813 | |
| 548 | V | A | 0.7945 | |
| 549 | N | A | 0.0000 | |
| 550 | I | A | 0.0000 | |
| 551 | L | A | 0.2318 | |
| 552 | L | A | 0.4058 | |
| 553 | F | A | 0.0000 | |
| 554 | M | A | 0.2567 | |
| 555 | G | A | 0.0000 | |
| 556 | Y | A | 0.0000 | |
| 557 | S | A | 0.0000 | |
| 558 | T | A | -1.4091 | |
| 559 | K | A | -2.7011 | |
| 560 | P | A | -1.8698 | |
| 561 | Q | A | -1.4146 | |
| 562 | L | A | 0.0000 | |
| 563 | A | A | 0.0000 | |
| 564 | I | A | 0.0000 | |
| 565 | V | A | 0.0000 | |
| 566 | T | A | 0.1236 | |
| 567 | Q | A | -0.3114 | |
| 568 | W | A | -1.0148 | |
| 569 | C | A | -1.3493 | |
| 570 | E | A | -2.7921 | |
| 571 | G | A | -1.9540 | |
| 572 | S | A | -0.8167 | |
| 573 | S | A | -0.1831 | |
| 574 | L | A | 0.0000 | |
| 575 | Y | A | -0.0018 | |
| 576 | H | A | 0.0792 | |
| 577 | H | A | -0.3363 | |
| 578 | L | A | 0.0000 | |
| 579 | H | A | -0.0556 | |
| 580 | I | A | 1.1778 | |
| 581 | I | A | 0.5727 | |
| 582 | E | A | -1.5373 | |
| 583 | T | A | -1.4223 | |
| 584 | K | A | -2.4053 | |
| 585 | F | A | -1.5241 | |
| 586 | E | A | -1.8029 | |
| 587 | M | A | 0.0000 | |
| 588 | I | A | 0.9341 | |
| 589 | K | A | -0.2360 | |
| 590 | L | A | 0.0000 | |
| 591 | I | A | 0.0000 | |
| 592 | D | A | -0.4260 | |
| 593 | I | A | 0.0000 | |
| 594 | A | A | 0.0000 | |
| 595 | R | A | -1.0350 | |
| 596 | Q | A | -0.5319 | |
| 597 | T | A | 0.0000 | |
| 598 | A | A | 0.0000 | |
| 599 | Q | A | -0.5312 | |
| 600 | G | A | 0.0000 | |
| 601 | M | A | 0.0000 | |
| 602 | D | A | -0.5102 | |
| 603 | Y | A | -0.5299 | |
| 604 | L | A | 0.0000 | |
| 605 | H | A | 0.0000 | |
| 606 | A | A | -0.4642 | |
| 607 | K | A | -1.1106 | |
| 608 | S | A | -0.4514 | |
| 609 | I | A | 0.0000 | |
| 610 | I | A | -0.0238 | |
| 611 | H | A | 0.0000 | |
| 612 | R | A | -0.7038 | |
| 613 | D | A | -1.0938 | |
| 614 | L | A | 0.0000 | |
| 615 | K | A | -0.5606 | |
| 616 | S | A | 0.0000 | |
| 617 | N | A | -0.6225 | |
| 618 | N | A | 0.0000 | |
| 619 | I | A | 0.0000 | |
| 620 | F | A | -0.1636 | |
| 621 | L | A | 0.0000 | |
| 622 | H | A | -1.9503 | |
| 623 | E | A | -3.1670 | |
| 624 | D | A | -2.7646 | |
| 625 | L | A | -1.2557 | |
| 626 | T | A | -0.8250 | |
| 627 | V | A | 0.0000 | |
| 628 | K | A | 0.2965 | |
| 629 | I | A | 0.0000 | |
| 630 | G | A | 0.0000 | |
| 631 | D | A | -1.1755 | |
| 632 | F | A | 0.0000 | |
| 633 | G | A | 0.0000 | |
| 634 | L | A | 0.0000 | |
| 635 | A | A | -0.7062 | |
| 636 | T | A | -0.6094 | |
| 637 | V | A | 0.0000 | |
| 638 | K | A | -0.9886 | |
| 639 | S | A | -1.4938 | |
| 640 | R | A | -2.4129 | |
| 641 | W | A | -1.4191 | |
| 642 | S | A | -1.3269 | |
| 643 | G | A | -1.5517 | |
| 644 | S | A | -1.3703 | |
| 645 | H | A | -1.7809 | |
| 646 | Q | A | -1.6184 | |
| 647 | F | A | 0.0430 | |
| 648 | E | A | -0.8461 | |
| 649 | Q | A | -1.0752 | |
| 650 | L | A | -0.2529 | |
| 651 | S | A | -0.6955 | |
| 652 | G | A | -0.7310 | |
| 653 | S | A | -0.3565 | |
| 654 | I | A | 0.0000 | |
| 655 | L | A | 0.0478 | |
| 656 | W | A | 0.0000 | |
| 657 | M | A | -0.0439 | |
| 658 | A | A | 0.0000 | |
| 659 | P | A | 0.0000 | |
| 660 | E | A | 0.0000 | |
| 661 | V | A | 0.0000 | |
| 662 | I | A | 0.0000 | |
| 663 | R | A | -1.2137 | |
| 664 | M | A | -1.3587 | |
| 665 | Q | A | -2.2568 | |
| 666 | D | A | -2.5023 | |
| 667 | K | A | -2.8440 | |
| 668 | N | A | -2.4271 | |
| 669 | P | A | 0.0000 | |
| 670 | Y | A | -0.6190 | |
| 671 | S | A | -0.1986 | |
| 672 | F | A | 0.0481 | |
| 673 | Q | A | -0.9637 | |
| 674 | S | A | 0.0000 | |
| 675 | D | A | 0.0000 | |
| 676 | V | A | 0.0000 | |
| 677 | Y | A | 0.0000 | |
| 678 | A | A | 0.0000 | |
| 679 | F | A | 0.0000 | |
| 680 | G | A | 0.0000 | |
| 681 | I | A | 0.0000 | |
| 682 | V | A | 0.0000 | |
| 683 | L | A | 0.0000 | |
| 684 | Y | A | 0.0000 | |
| 685 | E | A | 0.0000 | |
| 686 | L | A | 0.0000 | |
| 687 | M | A | 0.0000 | |
| 688 | T | A | 0.0000 | |
| 689 | G | A | -1.3015 | |
| 690 | Q | A | -1.3296 | |
| 691 | L | A | -0.2250 | |
| 692 | P | A | 0.0000 | |
| 693 | Y | A | 0.0000 | |
| 694 | S | A | -1.1432 | |
| 695 | N | A | -1.5361 | |
| 696 | I | A | -1.4448 | |
| 697 | N | A | -2.4410 | |
| 698 | N | A | -2.7766 | |
| 699 | R | A | -3.2487 | |
| 700 | D | A | -3.0359 | |
| 701 | Q | A | -2.0208 | |
| 702 | I | A | 0.0000 | |
| 703 | I | A | -0.9660 | |
| 704 | F | A | -0.5810 | |
| 705 | M | A | 0.1700 | |
| 706 | V | A | 0.0000 | |
| 707 | G | A | 0.0000 | |
| 708 | R | A | -0.8041 | |
| 709 | G | A | -0.3476 | |
| 710 | Y | A | 0.8254 | |
| 711 | L | A | 0.4727 | |
| 712 | S | A | -0.1664 | |
| 713 | P | A | 0.0000 | |
| 714 | D | A | -1.0904 | |
| 715 | L | A | 0.0000 | |
| 716 | S | A | -0.7723 | |
| 717 | K | A | -1.7292 | |
| 718 | V | A | -1.3164 | |
| 719 | R | A | -1.6412 | |
| 720 | S | A | -1.5672 | |
| 721 | N | A | -2.1065 | |
| 722 | C | A | -1.1004 | |
| 723 | P | A | 0.0000 | |
| 724 | K | A | -2.2051 | |
| 725 | A | A | -0.8634 | |
| 726 | M | A | 0.0000 | |
| 727 | K | A | 0.0000 | |
| 728 | R | A | -1.0532 | |
| 729 | L | A | 0.0000 | |
| 730 | M | A | 0.0000 | |
| 731 | A | A | -0.6481 | |
| 732 | E | A | -1.1793 | |
| 733 | C | A | 0.0000 | |
| 734 | L | A | -1.2263 | |
| 735 | K | A | -2.7626 | |
| 736 | K | A | -2.9479 | |
| 737 | K | A | -3.7276 | |
| 738 | R | A | -3.2387 | |
| 739 | D | A | -3.4587 | |
| 740 | E | A | -3.3684 | |
| 741 | R | A | 0.0000 | |
| 742 | P | A | 0.0000 | |
| 743 | L | A | -0.0388 | |
| 744 | F | A | 0.0000 | |
| 745 | P | A | -0.0132 | |
| 746 | Q | A | -0.3145 | |
| 747 | I | A | 0.0000 | |
| 748 | L | A | -0.3776 | |
| 749 | A | A | 0.0000 | |
| 750 | S | A | -0.0964 | |
| 751 | I | A | 0.0000 | |
| 752 | E | A | -1.1592 | |
| 753 | L | A | -0.4944 | |
| 754 | L | A | 0.0000 | |
| 755 | A | A | -1.1391 | |
| 756 | R | A | -2.1413 | |
| 757 | S | A | -1.3490 | |
| 758 | L | A | 0.0000 | |
| 759 | P | A | -1.3367 | |
| 760 | K | A | -2.2189 | |
| 761 | I | A | -0.7543 | |
| 762 | H | A | -1.7213 | |
| 763 | R | A | -2.3621 | |
| 764 | S | A | -1.4486 | |
| 765 | A | A | -1.1370 | |
| 766 | S | A | -1.4779 | |
| 767 | E | A | -1.8560 | |
| 768 | P | A | -1.0516 | |
| 769 | S | A | -0.5887 | |
| 770 | L | A | 0.1058 | |
| 771 | N | A | -1.5672 | |
| 772 | R | A | -2.2236 | |
| 773 | A | A | -1.2225 | |
| 774 | G | A | -0.8463 | |
| 775 | F | A | 0.4629 | |
| 776 | Q | A | -1.1518 | |
| 777 | T | A | -1.1250 | |
| 778 | E | A | -2.1019 | |
| 779 | D | A | -1.3204 | |
| 780 | F | A | 0.8280 | |
| 781 | S | A | 0.9232 | |
| 782 | L | A | 2.0337 | |
| 783 | Y | A | 2.3162 | |
| 784 | A | A | 1.5925 | |
| 785 | C | A | 1.2748 | |
| 786 | A | A | 0.1643 | |
| 787 | S | A | -0.6048 | |
| 788 | P | A | -1.1321 | |
| 789 | K | A | -1.6666 | |
| 790 | T | A | -0.7152 | |
| 791 | P | A | -0.1034 | |
| 792 | I | A | 0.9854 | |
| 793 | Q | A | -0.4234 | |
| 794 | A | A | -0.3325 | |
| 795 | G | A | -0.4412 | |
| 796 | G | A | -0.2723 | |
| 797 | Y | A | 0.3754 | |
| 798 | G | A | -0.4164 | |
| 799 | E | A | -0.8017 | |
| 800 | F | A | 1.2081 | |
| 801 | A | A | 1.0286 | |
| 802 | A | A | 0.9537 | |
| 803 | F | A | 1.3044 | |
| 804 | K | A | -0.6860 |
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 | -0.363 | 6.1186 | View | CSV | PDB |
| 4.5 | -0.4359 | 5.8781 | View | CSV | PDB |
| 5.0 | -0.5256 | 5.5903 | View | CSV | PDB |
| 5.5 | -0.6161 | 5.2836 | View | CSV | PDB |
| 6.0 | -0.6907 | 5.1783 | View | CSV | PDB |
| 6.5 | -0.7385 | 5.1783 | View | CSV | PDB |
| 7.0 | -0.7585 | 5.1783 | View | CSV | PDB |
| 7.5 | -0.7583 | 5.1783 | View | CSV | PDB |
| 8.0 | -0.7459 | 5.1783 | View | CSV | PDB |
| 8.5 | -0.7239 | 5.1783 | View | CSV | PDB |
| 9.0 | -0.691 | 5.1783 | 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