| Chain sequence(s) | MGVLMSKRQTVEQVQKVSLAVSAFKDGLRDRPSIRRGGELPGSRRGTVEGSVQEVQEEKEAEASAPVVQEESSINRAAWERLRDGRGVEPEEFDRTSRFTPPAFIRPTRKLDDDKPPDICLEPREPVVNDEMCDVCEVWTAESLFPCRVCTRVFHDGCLRRMGYLQGDSAVEVTEMAHTETGWSCYYCDNLNLLLTEEEMYSLTETFQRCKVIPDCSLTLEDFVRYRHQAAKRGESSRALTDEQEEQAARQFAALDPEQRGHVEWSDFLSHESLLLLLQLRPQNSLLRLLTVKERERARATFLARGRGSTISEAECHHARHSWFCKRLTEAPSCSVSISHVGPIADSSPAASSSKSQEKALLPTEQESRYVDWPTFLRENVIYILAARPNSGAIHLKPPG 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:14:00)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/98dc8881e563f/tmp/folded.pdb (00:14:00)
[INFO] Main: Simulation completed successfully. (00:20:14)
|
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 | 1.4866 | |
| 2 | G | A | 1.4590 | |
| 3 | V | A | 2.8678 | |
| 4 | L | A | 2.6806 | |
| 5 | M | A | 1.2594 | |
| 6 | S | A | -0.4545 | |
| 7 | K | A | -2.3396 | |
| 8 | R | A | -3.0551 | |
| 9 | Q | A | -2.5348 | |
| 10 | T | A | -1.4604 | |
| 11 | V | A | -0.6743 | |
| 12 | E | A | -2.5159 | |
| 13 | Q | A | -1.7542 | |
| 14 | V | A | 0.1748 | |
| 15 | Q | A | -0.6623 | |
| 16 | K | A | -0.9578 | |
| 17 | V | A | 1.3144 | |
| 18 | S | A | 0.9849 | |
| 19 | L | A | 1.4868 | |
| 20 | A | A | 1.4373 | |
| 21 | V | A | 1.5940 | |
| 22 | S | A | 0.6042 | |
| 23 | A | A | 0.9440 | |
| 24 | F | A | 1.3835 | |
| 25 | K | A | -1.0148 | |
| 26 | D | A | -2.4427 | |
| 27 | G | A | -1.3675 | |
| 28 | L | A | -1.0019 | |
| 29 | R | A | -3.2362 | |
| 30 | D | A | -3.7750 | |
| 31 | R | A | -2.9360 | |
| 32 | P | A | -1.5208 | |
| 33 | S | A | -0.7774 | |
| 34 | I | A | 0.2109 | |
| 35 | R | A | -1.9518 | |
| 36 | R | A | -2.6348 | |
| 37 | G | A | -2.1664 | |
| 38 | G | A | -1.7234 | |
| 39 | E | A | -1.4462 | |
| 40 | L | A | 0.3026 | |
| 41 | P | A | -0.0878 | |
| 42 | G | A | -0.7251 | |
| 43 | S | A | -1.6371 | |
| 44 | R | A | -3.0321 | |
| 45 | R | A | -3.0159 | |
| 46 | G | A | -1.4101 | |
| 47 | T | A | -0.2154 | |
| 48 | V | A | 0.6260 | |
| 49 | E | A | -1.0540 | |
| 50 | G | A | -0.7846 | |
| 51 | S | A | -0.4213 | |
| 52 | V | A | 0.5062 | |
| 53 | Q | A | -1.0017 | |
| 54 | E | A | -1.6251 | |
| 55 | V | A | -0.5322 | |
| 56 | Q | A | -2.5904 | |
| 57 | E | A | -3.7107 | |
| 58 | E | A | -4.1226 | |
| 59 | K | A | -4.3166 | |
| 60 | E | A | -3.7006 | |
| 61 | A | A | -2.3512 | |
| 62 | E | A | -2.4120 | |
| 63 | A | A | -1.1310 | |
| 64 | S | A | -0.2174 | |
| 65 | A | A | 0.2298 | |
| 66 | P | A | 0.1046 | |
| 67 | V | A | 1.0442 | |
| 68 | V | A | 0.7163 | |
| 69 | Q | A | -1.1123 | |
| 70 | E | A | -1.9899 | |
| 71 | E | A | -1.7940 | |
| 72 | S | A | -1.3280 | |
| 73 | S | A | -1.3143 | |
| 74 | I | A | -0.1151 | |
| 75 | N | A | -1.1198 | |
| 76 | R | A | -2.4181 | |
| 77 | A | A | -1.4778 | |
| 78 | A | A | 0.0000 | |
| 79 | W | A | 0.0000 | |
| 80 | E | A | -3.5596 | |
| 81 | R | A | -2.9964 | |
| 82 | L | A | 0.0000 | |
| 83 | R | A | -3.2191 | |
| 84 | D | A | -2.5001 | |
| 85 | G | A | 0.0000 | |
| 86 | R | A | -1.9211 | |
| 87 | G | A | -1.3877 | |
| 88 | V | A | -0.3795 | |
| 89 | E | A | -2.2848 | |
| 90 | P | A | -2.5165 | |
| 91 | E | A | -3.5702 | |
| 92 | E | A | -3.5390 | |
| 93 | F | A | -3.0632 | |
| 94 | D | A | -3.7232 | |
| 95 | R | A | -3.2991 | |
| 96 | T | A | -1.5730 | |
| 97 | S | A | -1.4934 | |
| 98 | R | A | -1.9407 | |
| 99 | F | A | 0.5012 | |
| 100 | T | A | 0.2056 | |
| 101 | P | A | 0.0748 | |
| 102 | P | A | 0.2591 | |
| 103 | A | A | 0.2097 | |
| 104 | F | A | 0.6602 | |
| 105 | I | A | 1.7568 | |
| 106 | R | A | -0.1248 | |
| 107 | P | A | -0.3124 | |
| 108 | T | A | -1.2594 | |
| 109 | R | A | -2.1965 | |
| 110 | K | A | -2.1325 | |
| 111 | L | A | -0.7638 | |
| 112 | D | A | -2.6646 | |
| 113 | D | A | 0.0000 | |
| 114 | D | A | -2.9230 | |
| 115 | K | A | -3.1714 | |
| 116 | P | A | -2.4079 | |
| 117 | P | A | -2.0167 | |
| 118 | D | A | -1.9991 | |
| 119 | I | A | -1.2289 | |
| 120 | C | A | -1.1508 | |
| 121 | L | A | -1.3219 | |
| 122 | E | A | -2.4870 | |
| 123 | P | A | -2.2610 | |
| 124 | R | A | -2.7490 | |
| 125 | E | A | -1.4569 | |
| 126 | P | A | -0.2926 | |
| 127 | V | A | 0.6717 | |
| 128 | V | A | 0.9157 | |
| 129 | N | A | -1.1793 | |
| 130 | D | A | -2.5334 | |
| 131 | E | A | -2.3675 | |
| 132 | M | A | -1.0155 | |
| 133 | C | A | 0.0000 | |
| 134 | D | A | -1.3263 | |
| 135 | V | A | -0.0189 | |
| 136 | C | A | 0.2349 | |
| 137 | E | A | -1.0681 | |
| 138 | V | A | 0.7695 | |
| 139 | W | A | 0.1709 | |
| 140 | T | A | -0.2682 | |
| 141 | A | A | -0.5398 | |
| 142 | E | A | -1.8595 | |
| 143 | S | A | -1.1884 | |
| 144 | L | A | -1.2436 | |
| 145 | F | A | 0.0000 | |
| 146 | P | A | -1.1732 | |
| 147 | C | A | 0.0000 | |
| 148 | R | A | -1.3012 | |
| 149 | V | A | 0.0000 | |
| 150 | C | A | -0.3348 | |
| 151 | T | A | -0.9899 | |
| 152 | R | A | -1.6244 | |
| 153 | V | A | 0.0000 | |
| 154 | F | A | 0.0000 | |
| 155 | H | A | 0.0000 | |
| 156 | D | A | -1.7648 | |
| 157 | G | A | -1.7265 | |
| 158 | C | A | -1.3852 | |
| 159 | L | A | 0.0000 | |
| 160 | R | A | -3.4803 | |
| 161 | R | A | -3.0803 | |
| 162 | M | A | 0.0000 | |
| 163 | G | A | -1.7873 | |
| 164 | Y | A | -0.8942 | |
| 165 | L | A | 0.0000 | |
| 166 | Q | A | -2.2965 | |
| 167 | G | A | -2.0357 | |
| 168 | D | A | -2.2059 | |
| 169 | S | A | -1.6370 | |
| 170 | A | A | 0.0000 | |
| 171 | V | A | -0.4965 | |
| 172 | E | A | -2.0467 | |
| 173 | V | A | 0.0000 | |
| 174 | T | A | -1.2307 | |
| 175 | E | A | -2.1658 | |
| 176 | M | A | -1.7365 | |
| 177 | A | A | 0.0000 | |
| 178 | H | A | -1.8632 | |
| 179 | T | A | -1.8009 | |
| 180 | E | A | -2.4575 | |
| 181 | T | A | -1.7992 | |
| 182 | G | A | 0.0000 | |
| 183 | W | A | 0.0000 | |
| 184 | S | A | 0.0000 | |
| 185 | C | A | 0.0000 | |
| 186 | Y | A | -0.1207 | |
| 187 | Y | A | 0.1978 | |
| 188 | C | A | 0.0000 | |
| 189 | D | A | -0.5651 | |
| 190 | N | A | -0.6141 | |
| 191 | L | A | 0.0000 | |
| 192 | N | A | 0.0000 | |
| 193 | L | A | -0.1771 | |
| 194 | L | A | 0.2141 | |
| 195 | L | A | 0.0000 | |
| 196 | T | A | 0.0000 | |
| 197 | E | A | -2.6364 | |
| 198 | E | A | -2.3691 | |
| 199 | E | A | 0.0000 | |
| 200 | M | A | 0.0000 | |
| 201 | Y | A | -0.6719 | |
| 202 | S | A | -0.6970 | |
| 203 | L | A | 0.0000 | |
| 204 | T | A | 0.0000 | |
| 205 | E | A | -2.0907 | |
| 206 | T | A | 0.0000 | |
| 207 | F | A | 0.0000 | |
| 208 | Q | A | -2.2349 | |
| 209 | R | A | -2.7392 | |
| 210 | C | A | 0.0000 | |
| 211 | K | A | -2.4489 | |
| 212 | V | A | 0.0000 | |
| 213 | I | A | 1.2102 | |
| 214 | P | A | 0.0000 | |
| 215 | D | A | -0.6649 | |
| 216 | C | A | 0.2426 | |
| 217 | S | A | -0.5952 | |
| 218 | L | A | 0.0000 | |
| 219 | T | A | -1.3835 | |
| 220 | L | A | -1.0104 | |
| 221 | E | A | -2.6080 | |
| 222 | D | A | -2.7778 | |
| 223 | F | A | 0.0000 | |
| 224 | V | A | -2.1931 | |
| 225 | R | A | -3.0583 | |
| 226 | Y | A | 0.0000 | |
| 227 | R | A | -1.6263 | |
| 228 | H | A | -1.9442 | |
| 229 | Q | A | -2.0102 | |
| 230 | A | A | -1.4973 | |
| 231 | A | A | -1.9669 | |
| 232 | K | A | -2.9852 | |
| 233 | R | A | -2.7862 | |
| 234 | G | A | -2.5600 | |
| 235 | E | A | -2.9167 | |
| 236 | S | A | -2.4040 | |
| 237 | S | A | -2.2870 | |
| 238 | R | A | -2.6415 | |
| 239 | A | A | -1.6179 | |
| 240 | L | A | -1.9960 | |
| 241 | T | A | -2.5653 | |
| 242 | D | A | -3.7645 | |
| 243 | E | A | -4.1742 | |
| 244 | Q | A | -3.7694 | |
| 245 | E | A | -3.9084 | |
| 246 | E | A | -4.3140 | |
| 247 | Q | A | -3.5927 | |
| 248 | A | A | 0.0000 | |
| 249 | A | A | -2.3302 | |
| 250 | R | A | -2.8594 | |
| 251 | Q | A | -1.4506 | |
| 252 | F | A | 0.0000 | |
| 253 | A | A | -1.4593 | |
| 254 | A | A | -0.9200 | |
| 255 | L | A | 0.0000 | |
| 256 | D | A | 0.0000 | |
| 257 | P | A | -1.5738 | |
| 258 | E | A | -2.9045 | |
| 259 | Q | A | -2.7852 | |
| 260 | R | A | -2.5272 | |
| 261 | G | A | -1.5745 | |
| 262 | H | A | -1.8736 | |
| 263 | V | A | 0.0000 | |
| 264 | E | A | -1.5453 | |
| 265 | W | A | 0.0000 | |
| 266 | S | A | -0.7912 | |
| 267 | D | A | -0.7551 | |
| 268 | F | A | 0.0000 | |
| 269 | L | A | 0.0000 | |
| 270 | S | A | 0.0000 | |
| 271 | H | A | 0.0000 | |
| 272 | E | A | 0.0000 | |
| 273 | S | A | 0.0000 | |
| 274 | L | A | 0.0000 | |
| 275 | L | A | 0.5875 | |
| 276 | L | A | 0.4832 | |
| 277 | L | A | 0.0000 | |
| 278 | L | A | 0.4173 | |
| 279 | Q | A | -0.1958 | |
| 280 | L | A | 0.7034 | |
| 281 | R | A | 0.0000 | |
| 282 | P | A | -0.9938 | |
| 283 | Q | A | -1.6175 | |
| 284 | N | A | -2.2387 | |
| 285 | S | A | 0.0000 | |
| 286 | L | A | 0.0000 | |
| 287 | L | A | 0.0000 | |
| 288 | R | A | -1.4003 | |
| 289 | L | A | -0.2150 | |
| 290 | L | A | 0.0000 | |
| 291 | T | A | -0.1963 | |
| 292 | V | A | 0.0266 | |
| 293 | K | A | -0.1969 | |
| 294 | E | A | 0.0000 | |
| 295 | R | A | -0.6886 | |
| 296 | E | A | -0.8094 | |
| 297 | R | A | -0.5407 | |
| 298 | A | A | 0.0000 | |
| 299 | R | A | 0.0000 | |
| 300 | A | A | -0.1727 | |
| 301 | T | A | 0.0000 | |
| 302 | F | A | 0.0000 | |
| 303 | L | A | 0.1662 | |
| 304 | A | A | -0.1572 | |
| 305 | R | A | -0.9141 | |
| 306 | G | A | -1.2756 | |
| 307 | R | A | -2.0654 | |
| 308 | G | A | -1.5173 | |
| 309 | S | A | -0.9822 | |
| 310 | T | A | -1.3398 | |
| 311 | I | A | 0.0000 | |
| 312 | S | A | -2.0508 | |
| 313 | E | A | -2.6761 | |
| 314 | A | A | -1.6452 | |
| 315 | E | A | -1.7926 | |
| 316 | C | A | 0.0000 | |
| 317 | H | A | -1.8122 | |
| 318 | H | A | -1.9051 | |
| 319 | A | A | 0.0000 | |
| 320 | R | A | -0.9631 | |
| 321 | H | A | -1.0250 | |
| 322 | S | A | -0.8291 | |
| 323 | W | A | -0.4273 | |
| 324 | F | A | 0.0000 | |
| 325 | C | A | -0.6187 | |
| 326 | K | A | -1.6832 | |
| 327 | R | A | -1.7102 | |
| 328 | L | A | -0.0139 | |
| 329 | T | A | -0.8004 | |
| 330 | E | A | -1.7158 | |
| 331 | A | A | -0.7106 | |
| 332 | P | A | -0.6921 | |
| 333 | S | A | -0.1553 | |
| 334 | C | A | 1.0008 | |
| 335 | S | A | 1.1983 | |
| 336 | V | A | 2.3235 | |
| 337 | S | A | 1.4672 | |
| 338 | I | A | 2.2154 | |
| 339 | S | A | 0.8985 | |
| 340 | H | A | 0.1909 | |
| 341 | V | A | 1.4400 | |
| 342 | G | A | 0.3726 | |
| 343 | P | A | 0.8236 | |
| 344 | I | A | 1.6160 | |
| 345 | A | A | 0.0034 | |
| 346 | D | A | -1.4492 | |
| 347 | S | A | -1.2476 | |
| 348 | S | A | -0.8033 | |
| 349 | P | A | -0.3614 | |
| 350 | A | A | -0.1262 | |
| 351 | A | A | -0.1157 | |
| 352 | S | A | -0.5427 | |
| 353 | S | A | -0.8034 | |
| 354 | S | A | -1.4231 | |
| 355 | K | A | -2.6105 | |
| 356 | S | A | -2.4384 | |
| 357 | Q | A | -3.2684 | |
| 358 | E | A | -3.3149 | |
| 359 | K | A | -2.2893 | |
| 360 | A | A | -0.3081 | |
| 361 | L | A | 1.4519 | |
| 362 | L | A | 1.6611 | |
| 363 | P | A | 0.1355 | |
| 364 | T | A | -0.9946 | |
| 365 | E | A | -2.9182 | |
| 366 | Q | A | -3.2934 | |
| 367 | E | A | -3.5576 | |
| 368 | S | A | -2.6476 | |
| 369 | R | A | -2.3495 | |
| 370 | Y | A | -1.3146 | |
| 371 | V | A | 0.0000 | |
| 372 | D | A | -1.1446 | |
| 373 | W | A | 0.0000 | |
| 374 | P | A | -0.9033 | |
| 375 | T | A | -0.8262 | |
| 376 | F | A | 0.0000 | |
| 377 | L | A | 0.0000 | |
| 378 | R | A | -1.4900 | |
| 379 | E | A | -1.2258 | |
| 380 | N | A | 0.0000 | |
| 381 | V | A | 0.0000 | |
| 382 | I | A | 0.0000 | |
| 383 | Y | A | 0.0997 | |
| 384 | I | A | 0.0000 | |
| 385 | L | A | 0.0000 | |
| 386 | A | A | 0.0000 | |
| 387 | A | A | 0.0000 | |
| 388 | R | A | 0.0000 | |
| 389 | P | A | -0.8769 | |
| 390 | N | A | -0.8996 | |
| 391 | S | A | -0.4105 | |
| 392 | G | A | -0.3087 | |
| 393 | A | A | 0.0000 | |
| 394 | I | A | 0.5040 | |
| 395 | H | A | -0.2704 | |
| 396 | L | A | 0.0400 | |
| 397 | K | A | -0.4823 | |
| 398 | P | A | 0.0000 | |
| 399 | P | A | -0.7257 | |
| 400 | G | A | -0.9452 |
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 | -0.7571 | 4.2568 | View | CSV | PDB |
| 4.5 | -0.8667 | 4.1705 | View | CSV | PDB |
| 5.0 | -1.0074 | 4.0753 | View | CSV | PDB |
| 5.5 | -1.156 | 3.977 | View | CSV | PDB |
| 6.0 | -1.2887 | 3.8777 | View | CSV | PDB |
| 6.5 | -1.3862 | 3.7782 | View | CSV | PDB |
| 7.0 | -1.4417 | 3.6793 | View | CSV | PDB |
| 7.5 | -1.465 | 3.5824 | View | CSV | PDB |
| 8.0 | -1.4701 | 3.4968 | View | CSV | PDB |
| 8.5 | -1.4637 | 3.4982 | View | CSV | PDB |
| 9.0 | -1.4464 | 3.4987 | 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