Project name: 557f04f05fc6456 [mutate: PT28A, PT28B]
Status: done
Started: 2025-05-11 07:19:29
| Chain sequence(s) |
A: MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL
B: MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL input PDB |
| Selected Chain(s) | A,B |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | No |
| alphaCutter usage | No |
| Dynamic mode | Yes |
| Automated mutations | No |
| Mutated residues | PT28A,PT28B |
| Energy difference between WT (input) and mutated protein (by FoldX) | 2.17637 kcal/mol
CAUTION: Your mutation/s can destabilize the protein structure |
| 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 all chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] FoldX: Building mutant model (00:25:12)
[INFO] CABS: Running CABS flex simulation (00:25:38)
[INFO] Analysis: Starting Aggrescan4D on model_8.pdb (04:21:18)
[INFO] Analysis: Starting Aggrescan4D on model_6.pdb (04:21:29)
[INFO] Analysis: Starting Aggrescan4D on model_11.pdb (04:21:40)
[INFO] Analysis: Starting Aggrescan4D on model_7.pdb (04:21:51)
[INFO] Analysis: Starting Aggrescan4D on model_3.pdb (04:22:02)
[INFO] Analysis: Starting Aggrescan4D on model_5.pdb (04:22:13)
[INFO] Analysis: Starting Aggrescan4D on model_1.pdb (04:22:23)
[INFO] Analysis: Starting Aggrescan4D on model_0.pdb (04:22:33)
[INFO] Analysis: Starting Aggrescan4D on model_2.pdb (04:22:43)
[INFO] Analysis: Starting Aggrescan4D on model_4.pdb (04:22:53)
[INFO] Analysis: Starting Aggrescan4D on model_10.pdb (04:23:03)
[INFO] Analysis: Starting Aggrescan4D on model_9.pdb (04:23:14)
[INFO] Analysis: Starting Aggrescan4D on input.pdb (04:23:24)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (04:23:48)
[INFO] Main: Simulation completed successfully. (04:23:58)
|
Note Your prediction results will be deleted after 360 days.
Drag cursor over the plot to display residue labels.
Show buried residues
- Minimal score value
- -4.0479
- Maximal score value
- 1.6646
- Average score
- -0.6554
- Total score value
- -513.859
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 1 | M | A | 0.7933 | |
| 2 | A | A | 0.4552 | |
| 3 | A | A | 0.6581 | |
| 4 | L | A | 1.1126 | |
| 5 | R | A | -0.5395 | |
| 6 | Q | A | 0.0000 | |
| 7 | P | A | -0.6547 | |
| 8 | Q | A | -1.0275 | |
| 9 | V | A | -0.4654 | |
| 10 | A | A | -0.6134 | |
| 11 | E | A | -2.0606 | |
| 12 | L | A | 0.0000 | |
| 13 | L | A | -1.0978 | |
| 14 | A | A | -1.7625 | |
| 15 | E | A | -2.3302 | |
| 16 | A | A | 0.0000 | |
| 17 | R | A | -3.7838 | |
| 18 | R | A | -4.0244 | |
| 19 | A | A | -2.8536 | |
| 20 | F | A | 0.0000 | |
| 21 | R | A | -4.0479 | |
| 22 | E | A | -3.6502 | |
| 23 | E | A | -2.4372 | |
| 24 | F | A | -0.7272 | |
| 25 | G | A | -1.3388 | |
| 26 | A | A | -1.2447 | |
| 27 | E | A | -1.8372 | |
| 28 | T | A | -1.1831 | mutated: PT28A |
| 29 | E | A | -1.0552 | |
| 30 | L | A | 0.0000 | |
| 31 | A | A | 0.0000 | |
| 32 | V | A | 0.0000 | |
| 33 | S | A | 0.0000 | |
| 34 | A | A | 0.0000 | |
| 35 | P | A | -0.1548 | |
| 36 | G | A | 0.0000 | |
| 37 | R | A | 0.0000 | |
| 38 | V | A | 0.0000 | |
| 39 | N | A | 0.0000 | |
| 40 | L | A | 0.0000 | |
| 41 | I | A | 0.0000 | |
| 42 | G | A | 0.0000 | |
| 43 | E | A | 0.0000 | |
| 44 | H | A | 0.0000 | |
| 45 | T | A | 0.0000 | |
| 46 | D | A | 0.0000 | |
| 47 | Y | A | -0.1261 | |
| 48 | N | A | -1.4433 | |
| 49 | Q | A | -1.3100 | |
| 50 | G | A | 0.0000 | |
| 51 | L | A | -0.5447 | |
| 52 | V | A | 0.0000 | |
| 53 | L | A | 0.0000 | |
| 54 | P | A | 0.0000 | |
| 55 | M | A | 0.0000 | |
| 56 | A | A | 0.0000 | |
| 57 | L | A | 0.0000 | |
| 58 | E | A | 0.0000 | |
| 59 | L | A | 0.0000 | |
| 60 | M | A | 0.0000 | |
| 61 | T | A | 0.0000 | |
| 62 | V | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | V | A | 0.0000 | |
| 65 | G | A | 0.0000 | |
| 66 | S | A | 0.0000 | |
| 67 | P | A | 0.0000 | |
| 68 | R | A | -3.1758 | |
| 69 | K | A | -2.9886 | |
| 70 | D | A | -2.8596 | |
| 71 | G | A | -1.7172 | |
| 72 | L | A | -1.1747 | |
| 73 | V | A | 0.0000 | |
| 74 | S | A | 0.0000 | |
| 75 | L | A | 0.0000 | |
| 76 | L | A | -1.1186 | |
| 77 | T | A | 0.0000 | |
| 78 | T | A | -1.4067 | |
| 79 | S | A | -1.6255 | |
| 80 | E | A | -1.9913 | |
| 81 | G | A | -1.4605 | |
| 82 | A | A | -1.6184 | |
| 83 | D | A | -2.9186 | |
| 84 | E | A | -2.7922 | |
| 85 | P | A | -2.0260 | |
| 86 | Q | A | -2.0530 | |
| 87 | R | A | -2.4577 | |
| 88 | L | A | 0.0000 | |
| 89 | Q | A | -1.9351 | |
| 90 | F | A | 0.0000 | |
| 91 | P | A | -1.1348 | |
| 92 | L | A | 0.0000 | |
| 93 | P | A | -1.3454 | |
| 94 | T | A | -0.9834 | |
| 95 | A | A | -1.2497 | |
| 96 | Q | A | -2.1406 | |
| 97 | R | A | -2.5818 | |
| 98 | S | A | -1.8845 | |
| 99 | L | A | 0.0000 | |
| 100 | E | A | -2.7149 | |
| 101 | P | A | -1.8827 | |
| 102 | G | A | -1.9053 | |
| 103 | T | A | -1.5518 | |
| 104 | P | A | -1.2702 | |
| 105 | R | A | -2.0039 | |
| 106 | W | A | -1.1980 | |
| 107 | A | A | 0.0000 | |
| 108 | N | A | -1.4162 | |
| 109 | Y | A | 0.0000 | |
| 110 | V | A | 0.0000 | |
| 111 | K | A | -0.9847 | |
| 112 | G | A | 0.0000 | |
| 113 | V | A | 0.0000 | |
| 114 | I | A | 0.0000 | |
| 115 | Q | A | 0.0000 | |
| 116 | Y | A | 0.5345 | |
| 117 | Y | A | 0.6572 | |
| 118 | P | A | 0.1786 | |
| 119 | A | A | -0.0484 | |
| 120 | A | A | 0.0000 | |
| 121 | P | A | -0.1091 | |
| 122 | L | A | -0.8096 | |
| 123 | P | A | -1.5520 | |
| 124 | G | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | S | A | 0.0000 | |
| 127 | A | A | 0.0000 | |
| 128 | V | A | 0.0000 | |
| 129 | V | A | 0.0000 | |
| 130 | V | A | 0.0000 | |
| 131 | S | A | 0.0000 | |
| 132 | S | A | 0.0000 | |
| 133 | V | A | -0.0001 | |
| 134 | P | A | 0.0000 | |
| 135 | L | A | 0.0000 | |
| 136 | G | A | 0.0000 | |
| 137 | G | A | -0.7812 | |
| 138 | G | A | 0.0000 | |
| 139 | L | A | 0.0000 | |
| 140 | S | A | 0.0000 | |
| 141 | S | A | -0.0172 | |
| 142 | S | A | -0.2373 | |
| 143 | A | A | 0.0000 | |
| 144 | S | A | 0.0000 | |
| 145 | L | A | 0.0000 | |
| 146 | E | A | 0.0000 | |
| 147 | V | A | 0.0000 | |
| 148 | A | A | 0.0000 | |
| 149 | T | A | 0.0000 | |
| 150 | Y | A | 0.0000 | |
| 151 | T | A | 0.0000 | |
| 152 | F | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | Q | A | -0.4641 | |
| 155 | Q | A | -0.3733 | |
| 156 | L | A | 0.0000 | |
| 157 | C | A | 0.0000 | |
| 158 | P | A | -0.4524 | |
| 159 | D | A | 0.0000 | |
| 160 | S | A | -0.6277 | |
| 161 | G | A | -0.5984 | |
| 162 | T | A | -0.5305 | |
| 163 | I | A | 0.0488 | |
| 164 | A | A | 0.0000 | |
| 165 | A | A | -0.3110 | |
| 166 | R | A | 0.0000 | |
| 167 | A | A | 0.0000 | |
| 168 | Q | A | -0.8011 | |
| 169 | V | A | -0.2651 | |
| 170 | C | A | 0.0000 | |
| 171 | Q | A | 0.0000 | |
| 172 | Q | A | -1.2758 | |
| 173 | A | A | 0.0000 | |
| 174 | E | A | 0.0000 | |
| 175 | H | A | -1.2370 | |
| 176 | S | A | -0.6943 | |
| 177 | F | A | -0.4054 | |
| 178 | A | A | -0.2750 | |
| 179 | G | A | -0.3353 | |
| 180 | M | A | -0.3002 | |
| 181 | P | A | 0.0000 | |
| 182 | C | A | 0.0000 | |
| 183 | G | A | 0.0000 | |
| 184 | I | A | 0.0000 | |
| 185 | M | A | 0.0000 | |
| 186 | D | A | 0.0000 | |
| 187 | Q | A | 0.0000 | |
| 188 | F | A | 0.0000 | |
| 189 | I | A | 0.0000 | |
| 190 | S | A | 0.0000 | |
| 191 | L | A | 0.0991 | |
| 192 | M | A | 0.0000 | |
| 193 | G | A | -0.5532 | |
| 194 | Q | A | 0.0000 | |
| 195 | K | A | -0.7196 | |
| 196 | G | A | 0.0000 | |
| 197 | H | A | 0.0000 | |
| 198 | A | A | 0.0000 | |
| 199 | L | A | 0.0000 | |
| 200 | L | A | 0.0711 | |
| 201 | I | A | 0.0000 | |
| 202 | D | A | -0.9564 | |
| 203 | C | A | -1.0684 | |
| 204 | R | A | -2.2350 | |
| 205 | S | A | -1.3837 | |
| 206 | L | A | -0.4869 | |
| 207 | E | A | 0.0000 | |
| 208 | T | A | 0.0000 | |
| 209 | S | A | -0.0771 | |
| 210 | L | A | 0.0000 | |
| 211 | V | A | 0.0000 | |
| 212 | P | A | -0.9070 | |
| 213 | L | A | 0.0000 | |
| 214 | S | A | -1.1731 | |
| 215 | D | A | -1.4060 | |
| 216 | P | A | -1.8638 | |
| 217 | K | A | -1.9971 | |
| 218 | L | A | 0.0000 | |
| 219 | A | A | 0.0000 | |
| 220 | V | A | 0.0000 | |
| 221 | L | A | 0.0000 | |
| 222 | I | A | 0.0000 | |
| 223 | T | A | 0.0000 | |
| 224 | N | A | 0.0000 | |
| 225 | S | A | -0.9186 | |
| 226 | N | A | -1.6538 | |
| 227 | V | A | -1.2682 | |
| 228 | R | A | -1.7933 | |
| 229 | H | A | -1.0594 | |
| 230 | S | A | -0.2682 | |
| 231 | L | A | 0.1727 | |
| 232 | A | A | 0.0000 | |
| 233 | S | A | 0.0603 | |
| 234 | S | A | 0.2206 | |
| 235 | E | A | 0.0000 | |
| 236 | Y | A | -0.2819 | |
| 237 | P | A | -0.3203 | |
| 238 | V | A | -0.1708 | |
| 239 | R | A | -1.3760 | |
| 240 | R | A | -1.9746 | |
| 241 | R | A | -2.7582 | |
| 242 | Q | A | -2.2521 | |
| 243 | C | A | 0.0000 | |
| 244 | E | A | -3.2599 | |
| 245 | E | A | -3.6281 | |
| 246 | V | A | 0.0000 | |
| 247 | A | A | 0.0000 | |
| 248 | R | A | -3.3324 | |
| 249 | A | A | -1.5751 | |
| 250 | L | A | -1.7401 | |
| 251 | G | A | -2.3644 | |
| 252 | K | A | -3.1822 | |
| 253 | E | A | -3.1979 | |
| 254 | S | A | -2.6222 | |
| 255 | L | A | 0.0000 | |
| 256 | R | A | -2.9839 | |
| 257 | E | A | -2.1969 | |
| 258 | V | A | 0.0000 | |
| 259 | Q | A | -2.4115 | |
| 260 | L | A | -1.4592 | |
| 261 | E | A | -3.1617 | |
| 262 | E | A | -2.9566 | |
| 263 | L | A | 0.0000 | |
| 264 | E | A | -3.5700 | |
| 265 | A | A | -2.1976 | |
| 266 | A | A | 0.0000 | |
| 267 | R | A | -3.5692 | |
| 268 | D | A | -2.5110 | |
| 269 | L | A | -0.2154 | |
| 270 | V | A | 0.0000 | |
| 271 | S | A | -2.0183 | |
| 272 | K | A | -3.2096 | |
| 273 | E | A | -2.1429 | |
| 274 | G | A | 0.0000 | |
| 275 | F | A | -2.3814 | |
| 276 | R | A | -2.3386 | |
| 277 | R | A | -1.7736 | |
| 278 | A | A | 0.0000 | |
| 279 | R | A | -1.9980 | |
| 280 | H | A | 0.0000 | |
| 281 | V | A | 0.0000 | |
| 282 | V | A | 0.0000 | |
| 283 | G | A | -1.4532 | |
| 284 | E | A | 0.0000 | |
| 285 | I | A | 0.0000 | |
| 286 | R | A | -2.5444 | |
| 287 | R | A | -2.0703 | |
| 288 | T | A | 0.0000 | |
| 289 | A | A | -1.1352 | |
| 290 | Q | A | -1.5316 | |
| 291 | A | A | 0.0000 | |
| 292 | A | A | 0.0000 | |
| 293 | A | A | -1.2945 | |
| 294 | A | A | 0.0000 | |
| 295 | L | A | 0.0000 | |
| 296 | R | A | -2.0984 | |
| 297 | R | A | -2.5324 | |
| 298 | G | A | -2.4196 | |
| 299 | D | A | -2.1940 | |
| 300 | Y | A | 0.0000 | |
| 301 | R | A | -2.4247 | |
| 302 | A | A | -1.9801 | |
| 303 | F | A | 0.0000 | |
| 304 | G | A | 0.0000 | |
| 305 | R | A | -2.0545 | |
| 306 | L | A | 0.0000 | |
| 307 | M | A | 0.0000 | |
| 308 | V | A | -0.4143 | |
| 309 | E | A | -1.2716 | |
| 310 | S | A | 0.0000 | |
| 311 | H | A | 0.0000 | |
| 312 | R | A | -2.1760 | |
| 313 | S | A | -1.7703 | |
| 314 | L | A | 0.0000 | |
| 315 | R | A | -2.4374 | |
| 316 | D | A | -2.5984 | |
| 317 | D | A | -2.0374 | |
| 318 | Y | A | -1.3874 | |
| 319 | E | A | -1.8858 | |
| 320 | V | A | 0.0000 | |
| 321 | S | A | -1.1861 | |
| 322 | C | A | 0.0000 | |
| 323 | P | A | -0.9997 | |
| 324 | E | A | -1.3263 | |
| 325 | L | A | 0.0000 | |
| 326 | D | A | -1.4930 | |
| 327 | Q | A | -1.2047 | |
| 328 | L | A | 0.0000 | |
| 329 | V | A | 0.0000 | |
| 330 | E | A | -0.9593 | |
| 331 | A | A | 0.0000 | |
| 332 | A | A | 0.0000 | |
| 333 | L | A | 0.4519 | |
| 334 | A | A | 0.0703 | |
| 335 | V | A | 0.0000 | |
| 336 | P | A | -0.2736 | |
| 337 | G | A | -0.2920 | |
| 338 | V | A | 0.0847 | |
| 339 | Y | A | -0.3040 | |
| 340 | G | A | 0.0000 | |
| 341 | S | A | 0.0000 | |
| 342 | R | A | 0.0000 | |
| 343 | M | A | 0.0000 | |
| 344 | T | A | 0.0000 | |
| 345 | G | A | 0.0000 | |
| 346 | G | A | 0.0000 | |
| 347 | G | A | -0.1034 | |
| 348 | F | A | 0.0000 | |
| 349 | G | A | 0.0000 | |
| 350 | G | A | 0.0000 | |
| 351 | C | A | 0.0000 | |
| 352 | T | A | 0.0000 | |
| 353 | V | A | 0.0000 | |
| 354 | T | A | 0.0000 | |
| 355 | L | A | 0.0000 | |
| 356 | L | A | 0.0000 | |
| 357 | E | A | -0.8283 | |
| 358 | A | A | -0.3741 | |
| 359 | S | A | -0.2810 | |
| 360 | A | A | -0.4160 | |
| 361 | A | A | -0.2693 | |
| 362 | P | A | -0.8509 | |
| 363 | H | A | -1.3652 | |
| 364 | A | A | 0.0000 | |
| 365 | M | A | -1.6144 | |
| 366 | R | A | -3.1656 | |
| 367 | H | A | -2.2589 | |
| 368 | I | A | 0.0000 | |
| 369 | Q | A | -2.9238 | |
| 370 | E | A | -2.9074 | |
| 371 | H | A | -1.7018 | |
| 372 | Y | A | -0.1168 | |
| 373 | G | A | -0.8176 | |
| 374 | G | A | -0.9206 | |
| 375 | T | A | 0.0000 | |
| 376 | A | A | -0.2309 | |
| 377 | T | A | 0.2224 | |
| 378 | F | A | 1.1216 | |
| 379 | Y | A | 0.0000 | |
| 380 | L | A | 0.0000 | |
| 381 | S | A | 0.0000 | |
| 382 | Q | A | -0.3053 | |
| 383 | A | A | -0.5773 | |
| 384 | A | A | 0.0000 | |
| 385 | D | A | -1.3155 | |
| 386 | G | A | -0.9109 | |
| 387 | A | A | -0.5584 | |
| 388 | K | A | -0.7117 | |
| 389 | V | A | 0.0000 | |
| 390 | L | A | 0.8636 | |
| 391 | C | A | 1.2379 | |
| 392 | L | A | 1.6646 | |
| 1 | M | B | 0.9683 | |
| 2 | A | B | 0.4370 | |
| 3 | A | B | 0.5037 | |
| 4 | L | B | 0.8648 | |
| 5 | R | B | -0.9792 | |
| 6 | Q | B | -0.5554 | |
| 7 | P | B | -0.6057 | |
| 8 | Q | B | -0.2972 | |
| 9 | V | B | 1.1933 | |
| 10 | A | B | -0.0818 | |
| 11 | E | B | -1.7668 | |
| 12 | L | B | 0.0000 | |
| 13 | L | B | -0.8351 | |
| 14 | A | B | -1.7705 | |
| 15 | E | B | -2.7164 | |
| 16 | A | B | 0.0000 | |
| 17 | R | B | -3.4816 | |
| 18 | R | B | -3.1452 | |
| 19 | A | B | -1.9303 | |
| 20 | F | B | -1.5596 | |
| 21 | R | B | -2.2286 | |
| 22 | E | B | -2.4426 | |
| 23 | E | B | -2.6279 | |
| 24 | F | B | -0.6566 | |
| 25 | G | B | -1.2838 | |
| 26 | A | B | -1.5539 | |
| 27 | E | B | -2.4388 | |
| 28 | T | B | -1.6756 | mutated: PT28B |
| 29 | E | B | -2.0242 | |
| 30 | L | B | 0.0000 | |
| 31 | A | B | 0.0000 | |
| 32 | V | B | 0.0000 | |
| 33 | S | B | 0.1113 | |
| 34 | A | B | 0.0000 | |
| 35 | P | B | 0.0000 | |
| 36 | G | B | 0.0000 | |
| 37 | R | B | 0.0000 | |
| 38 | V | B | 0.0000 | |
| 39 | N | B | 0.0000 | |
| 40 | L | B | 0.0000 | |
| 41 | I | B | 0.0000 | |
| 42 | G | B | 0.0000 | |
| 43 | E | B | 0.0000 | |
| 44 | H | B | 0.0000 | |
| 45 | T | B | 0.0000 | |
| 46 | D | B | 0.0000 | |
| 47 | Y | B | 0.0000 | |
| 48 | N | B | -0.8982 | |
| 49 | Q | B | -1.1861 | |
| 50 | G | B | 0.0000 | |
| 51 | L | B | 0.0000 | |
| 52 | V | B | 0.0000 | |
| 53 | L | B | 0.0000 | |
| 54 | P | B | 0.0000 | |
| 55 | M | B | 0.0000 | |
| 56 | A | B | 0.0000 | |
| 57 | L | B | 0.0000 | |
| 58 | E | B | -0.5389 | |
| 59 | L | B | 0.0000 | |
| 60 | M | B | 0.0000 | |
| 61 | T | B | 0.0000 | |
| 62 | V | B | 0.0000 | |
| 63 | L | B | 0.0000 | |
| 64 | V | B | 0.0000 | |
| 65 | G | B | 0.0000 | |
| 66 | S | B | 0.0000 | |
| 67 | P | B | 0.0000 | |
| 68 | R | B | -1.7776 | |
| 69 | K | B | -2.2071 | |
| 70 | D | B | -1.6323 | |
| 71 | G | B | -0.8137 | |
| 72 | L | B | -0.4347 | |
| 73 | V | B | 0.0000 | |
| 74 | S | B | 0.0000 | |
| 75 | L | B | 0.0000 | |
| 76 | L | B | -0.7878 | |
| 77 | T | B | 0.0000 | |
| 78 | T | B | -1.5033 | |
| 79 | S | B | 0.0000 | |
| 80 | E | B | -1.9667 | |
| 81 | G | B | -0.9345 | |
| 82 | A | B | -1.1871 | |
| 83 | D | B | -2.4409 | |
| 84 | E | B | -1.7730 | |
| 85 | P | B | -1.3735 | |
| 86 | Q | B | -1.5311 | |
| 87 | R | B | -2.1737 | |
| 88 | L | B | -1.4577 | |
| 89 | Q | B | -1.5060 | |
| 90 | F | B | 0.0000 | |
| 91 | P | B | -0.4359 | |
| 92 | L | B | -0.5075 | |
| 93 | P | B | -0.6909 | |
| 94 | T | B | -1.0492 | |
| 95 | A | B | -1.1057 | |
| 96 | Q | B | -1.9723 | |
| 97 | R | B | -2.0446 | |
| 98 | S | B | -1.3271 | |
| 99 | L | B | 0.0000 | |
| 100 | E | B | -1.2543 | |
| 101 | P | B | -1.0837 | |
| 102 | G | B | -0.9126 | |
| 103 | T | B | -0.8966 | |
| 104 | P | B | -0.9816 | |
| 105 | R | B | -1.0053 | |
| 106 | W | B | -0.2707 | |
| 107 | A | B | 0.0000 | |
| 108 | N | B | -0.6761 | |
| 109 | Y | B | 0.0000 | |
| 110 | V | B | 0.0000 | |
| 111 | K | B | 0.0000 | |
| 112 | G | B | 0.0000 | |
| 113 | V | B | 0.0000 | |
| 114 | I | B | 0.0000 | |
| 115 | Q | B | -0.3199 | |
| 116 | Y | B | 0.0026 | |
| 117 | Y | B | 0.1467 | |
| 118 | P | B | -0.1277 | |
| 119 | A | B | 0.0682 | |
| 120 | A | B | 0.0000 | |
| 121 | P | B | 0.5966 | |
| 122 | L | B | 0.7162 | |
| 123 | P | B | -0.3243 | |
| 124 | G | B | 0.0000 | |
| 125 | F | B | 0.0000 | |
| 126 | S | B | 0.0000 | |
| 127 | A | B | 0.0000 | |
| 128 | V | B | 0.0000 | |
| 129 | V | B | 0.0000 | |
| 130 | V | B | 0.0000 | |
| 131 | S | B | 0.0000 | |
| 132 | S | B | 0.0000 | |
| 133 | V | B | 0.1423 | |
| 134 | P | B | 0.6878 | |
| 135 | L | B | 1.4821 | |
| 136 | G | B | 0.8064 | |
| 137 | G | B | 0.0000 | |
| 138 | G | B | 0.5148 | |
| 139 | L | B | 0.0000 | |
| 140 | S | B | -0.1088 | |
| 141 | S | B | -0.0747 | |
| 142 | S | B | -0.0037 | |
| 143 | A | B | 0.0000 | |
| 144 | S | B | 0.0000 | |
| 145 | L | B | 0.0000 | |
| 146 | E | B | 0.0000 | |
| 147 | V | B | 0.0000 | |
| 148 | A | B | 0.0000 | |
| 149 | T | B | 0.0000 | |
| 150 | Y | B | 0.0000 | |
| 151 | T | B | 0.0000 | |
| 152 | F | B | 0.0000 | |
| 153 | L | B | 0.0000 | |
| 154 | Q | B | 0.0000 | |
| 155 | Q | B | -0.3202 | |
| 156 | L | B | 0.4351 | |
| 157 | C | B | 0.0000 | |
| 158 | P | B | -0.5233 | |
| 159 | D | B | -0.7830 | |
| 160 | S | B | -0.7630 | |
| 161 | G | B | 0.0000 | |
| 162 | T | B | -0.4338 | |
| 163 | I | B | -0.1327 | |
| 164 | A | B | -0.2044 | |
| 165 | A | B | -0.3823 | |
| 166 | R | B | 0.0000 | |
| 167 | A | B | 0.0000 | |
| 168 | Q | B | -1.3044 | |
| 169 | V | B | -0.6246 | |
| 170 | C | B | 0.0000 | |
| 171 | Q | B | -0.9217 | |
| 172 | Q | B | -1.0738 | |
| 173 | A | B | 0.0000 | |
| 174 | E | B | 0.0000 | |
| 175 | H | B | -1.0420 | |
| 176 | S | B | -0.7212 | |
| 177 | F | B | 0.1765 | |
| 178 | A | B | 0.0918 | |
| 179 | G | B | 0.0000 | |
| 180 | M | B | -0.1834 | |
| 181 | P | B | 0.0000 | |
| 182 | C | B | 0.0000 | |
| 183 | G | B | 0.0000 | |
| 184 | I | B | -0.0377 | |
| 185 | M | B | 0.0000 | |
| 186 | D | B | 0.0000 | |
| 187 | Q | B | 0.0000 | |
| 188 | F | B | 0.1179 | |
| 189 | I | B | 0.0000 | |
| 190 | S | B | 0.0000 | |
| 191 | L | B | 0.0000 | |
| 192 | M | B | 0.0000 | |
| 193 | G | B | 0.0000 | |
| 194 | Q | B | 0.0000 | |
| 195 | K | B | 0.0000 | |
| 196 | G | B | -0.7085 | |
| 197 | H | B | 0.0000 | |
| 198 | A | B | 0.0000 | |
| 199 | L | B | 0.0000 | |
| 200 | L | B | 0.0000 | |
| 201 | I | B | 0.0000 | |
| 202 | D | B | -0.9999 | |
| 203 | C | B | -0.9392 | |
| 204 | R | B | -2.0668 | |
| 205 | S | B | -1.3297 | |
| 206 | L | B | -0.4832 | |
| 207 | E | B | -0.8199 | |
| 208 | T | B | -0.3403 | |
| 209 | S | B | 0.0000 | |
| 210 | L | B | 0.0000 | |
| 211 | V | B | 0.0000 | |
| 212 | P | B | 0.0000 | |
| 213 | L | B | 0.0000 | |
| 214 | S | B | -1.3115 | |
| 215 | D | B | -2.0227 | |
| 216 | P | B | -2.3718 | |
| 217 | K | B | -2.4646 | |
| 218 | L | B | -0.9037 | |
| 219 | A | B | -0.3801 | |
| 220 | V | B | 0.0000 | |
| 221 | L | B | 0.0000 | |
| 222 | I | B | 0.0000 | |
| 223 | T | B | 0.0000 | |
| 224 | N | B | 0.0000 | |
| 225 | S | B | 0.0214 | |
| 226 | N | B | 0.0157 | |
| 227 | V | B | 0.7752 | |
| 228 | R | B | -0.5712 | |
| 229 | H | B | -0.3503 | |
| 230 | S | B | -0.1917 | |
| 231 | L | B | 0.1627 | |
| 232 | A | B | 0.0000 | |
| 233 | S | B | -0.0339 | |
| 234 | S | B | 0.1136 | |
| 235 | E | B | 0.0000 | |
| 236 | Y | B | 0.0000 | |
| 237 | P | B | -0.1495 | |
| 238 | V | B | 0.4764 | |
| 239 | R | B | 0.0000 | |
| 240 | R | B | -1.2581 | |
| 241 | R | B | -2.2550 | |
| 242 | Q | B | -2.0280 | |
| 243 | C | B | 0.0000 | |
| 244 | E | B | -2.5058 | |
| 245 | E | B | -2.7602 | |
| 246 | V | B | 0.0000 | |
| 247 | A | B | 0.0000 | |
| 248 | R | B | -2.9438 | |
| 249 | A | B | -1.4052 | |
| 250 | L | B | -1.2784 | |
| 251 | G | B | -2.0036 | |
| 252 | K | B | -2.7246 | |
| 253 | E | B | -3.1943 | |
| 254 | S | B | -2.5069 | |
| 255 | L | B | 0.0000 | |
| 256 | R | B | -3.0175 | |
| 257 | E | B | -3.3303 | |
| 258 | V | B | 0.0000 | |
| 259 | Q | B | -2.2645 | |
| 260 | L | B | -1.6858 | |
| 261 | E | B | -2.9090 | |
| 262 | E | B | -2.3819 | |
| 263 | L | B | 0.0000 | |
| 264 | E | B | -3.0975 | |
| 265 | A | B | -1.9571 | |
| 266 | A | B | -1.7763 | |
| 267 | R | B | -3.5171 | |
| 268 | D | B | -2.7023 | |
| 269 | L | B | -0.2650 | |
| 270 | V | B | 0.0000 | |
| 271 | S | B | -2.3646 | |
| 272 | K | B | -3.1934 | |
| 273 | E | B | -2.3995 | |
| 274 | G | B | 0.0000 | |
| 275 | F | B | -1.7662 | |
| 276 | R | B | -1.8228 | |
| 277 | R | B | 0.0000 | |
| 278 | A | B | 0.0000 | |
| 279 | R | B | -1.6025 | |
| 280 | H | B | 0.0000 | |
| 281 | V | B | 0.0000 | |
| 282 | V | B | 0.0000 | |
| 283 | G | B | 0.0000 | |
| 284 | E | B | 0.0000 | |
| 285 | I | B | 0.0000 | |
| 286 | R | B | -2.4440 | |
| 287 | R | B | -1.6850 | |
| 288 | T | B | 0.0000 | |
| 289 | A | B | -1.2904 | |
| 290 | Q | B | -1.3071 | |
| 291 | A | B | 0.0000 | |
| 292 | A | B | -1.0428 | |
| 293 | A | B | -1.3076 | |
| 294 | A | B | 0.0000 | |
| 295 | L | B | 0.0000 | |
| 296 | R | B | -2.0671 | |
| 297 | R | B | -3.1113 | |
| 298 | G | B | -2.7546 | |
| 299 | D | B | -3.5176 | |
| 300 | Y | B | 0.0000 | |
| 301 | R | B | -3.0757 | |
| 302 | A | B | -1.9923 | |
| 303 | F | B | 0.0000 | |
| 304 | G | B | -1.0256 | |
| 305 | R | B | -1.9424 | |
| 306 | L | B | 0.0000 | |
| 307 | M | B | 0.0000 | |
| 308 | V | B | 0.1190 | |
| 309 | E | B | -1.4134 | |
| 310 | S | B | 0.0000 | |
| 311 | H | B | 0.0000 | |
| 312 | R | B | -2.3131 | |
| 313 | S | B | -1.7075 | |
| 314 | L | B | 0.0000 | |
| 315 | R | B | -1.8778 | |
| 316 | D | B | -2.4557 | |
| 317 | D | B | 0.0000 | |
| 318 | Y | B | -0.5936 | |
| 319 | E | B | -1.5332 | |
| 320 | V | B | 0.0000 | |
| 321 | S | B | 0.0000 | |
| 322 | C | B | 0.0000 | |
| 323 | P | B | -0.7071 | |
| 324 | E | B | -1.0321 | |
| 325 | L | B | 0.0000 | |
| 326 | D | B | -1.1983 | |
| 327 | Q | B | -1.3116 | |
| 328 | L | B | 0.0000 | |
| 329 | V | B | -0.6522 | |
| 330 | E | B | -1.3084 | |
| 331 | A | B | 0.0000 | |
| 332 | A | B | 0.0000 | |
| 333 | L | B | 1.3604 | |
| 334 | A | B | 0.3644 | |
| 335 | V | B | 0.4435 | |
| 336 | P | B | -0.0303 | |
| 337 | G | B | -0.0024 | |
| 338 | V | B | 0.0000 | |
| 339 | Y | B | 0.4118 | |
| 340 | G | B | 0.5132 | |
| 341 | S | B | 0.0000 | |
| 342 | R | B | 0.0000 | |
| 343 | M | B | 0.0000 | |
| 344 | T | B | 0.0000 | |
| 345 | G | B | 0.0000 | |
| 346 | G | B | 0.0000 | |
| 347 | G | B | 0.0000 | |
| 348 | F | B | 0.0000 | |
| 349 | G | B | 0.0000 | |
| 350 | G | B | 0.0000 | |
| 351 | C | B | 0.0000 | |
| 352 | T | B | 0.0000 | |
| 353 | V | B | 0.0000 | |
| 354 | T | B | 0.0000 | |
| 355 | L | B | 0.0000 | |
| 356 | L | B | 0.0000 | |
| 357 | E | B | -1.0413 | |
| 358 | A | B | -0.5334 | |
| 359 | S | B | -0.3242 | |
| 360 | A | B | -0.0682 | |
| 361 | A | B | 0.0000 | |
| 362 | P | B | -0.6289 | |
| 363 | H | B | -1.4247 | |
| 364 | A | B | 0.0000 | |
| 365 | M | B | -1.6299 | |
| 366 | R | B | -2.9909 | |
| 367 | H | B | -2.5999 | |
| 368 | I | B | 0.0000 | |
| 369 | Q | B | -3.1422 | |
| 370 | E | B | -3.3217 | |
| 371 | H | B | -2.0497 | |
| 372 | Y | B | -1.3854 | |
| 373 | G | B | -1.5540 | |
| 374 | G | B | -1.5791 | |
| 375 | T | B | -0.9321 | |
| 376 | A | B | 0.0000 | |
| 377 | T | B | 0.0427 | |
| 378 | F | B | 0.0000 | |
| 379 | Y | B | 0.0000 | |
| 380 | L | B | 0.0000 | |
| 381 | S | B | 0.0000 | |
| 382 | Q | B | 0.0000 | |
| 383 | A | B | -0.5305 | |
| 384 | A | B | 0.0000 | |
| 385 | D | B | -1.2783 | |
| 386 | G | B | 0.0000 | |
| 387 | A | B | -0.3209 | |
| 388 | K | B | -0.4410 | |
| 389 | V | B | 0.4130 | |
| 390 | L | B | 1.1100 | |
| 391 | C | B | 1.2392 | |
| 392 | L | B | 1.5323 |
3Dmol can be expensive computationally for big molecules. If you experience lag or delay click on the "Play the video" button instead.
CABS-flex predictions of flexibility of input structure
In dynamic mode, A4D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted
by CABS-flex method, models are numbered from 0 to 11) and the input model.
Their A4D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A4D score, -0.6554 in this case) with the input model
(the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).
Model |
Average A4D Score |
|||
| model_1 | -0.6554 | View | CSV | PDB |
| model_2 | -0.6565 | View | CSV | PDB |
| model_5 | -0.6648 | View | CSV | PDB |
| model_9 | -0.6657 | View | CSV | PDB |
| model_7 | -0.6764 | View | CSV | PDB |
| model_8 | -0.6804 | View | CSV | PDB |
| model_3 | -0.684 | View | CSV | PDB |
| CABS_average | -0.6855 | View | CSV | PDB |
| model_10 | -0.6893 | View | CSV | PDB |
| model_11 | -0.6971 | View | CSV | PDB |
| model_4 | -0.7061 | View | CSV | PDB |
| model_6 | -0.7095 | View | CSV | PDB |
| model_0 | -0.7411 | View | CSV | PDB |
| input | -0.7494 | 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