Project name: 557f04f05fc6456 [mutate: LP139A, LP139B]
Status: done
Started: 2025-05-11 07:21:01
| 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 | LP139A,LP139B |
| Energy difference between WT (input) and mutated protein (by FoldX) | 1.9901 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] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] FoldX: Building mutant model (00:13:59)
[INFO] CABS: Running CABS flex simulation (00:14:08)
[INFO] Analysis: Starting Aggrescan4D on model_8.pdb (02:20:02)
[INFO] Analysis: Starting Aggrescan4D on model_6.pdb (02:20:07)
[INFO] Analysis: Starting Aggrescan4D on model_11.pdb (02:20:12)
[INFO] Analysis: Starting Aggrescan4D on model_7.pdb (02:20:18)
[INFO] Analysis: Starting Aggrescan4D on model_3.pdb (02:20:23)
[INFO] Analysis: Starting Aggrescan4D on model_5.pdb (02:20:28)
[INFO] Analysis: Starting Aggrescan4D on model_1.pdb (02:20:33)
[INFO] Analysis: Starting Aggrescan4D on model_0.pdb (02:20:38)
[INFO] Analysis: Starting Aggrescan4D on model_2.pdb (02:20:44)
[INFO] Analysis: Starting Aggrescan4D on model_4.pdb (02:20:49)
[INFO] Analysis: Starting Aggrescan4D on model_10.pdb (02:20:54)
[INFO] Analysis: Starting Aggrescan4D on model_9.pdb (02:20:59)
[INFO] Analysis: Starting Aggrescan4D on input.pdb (02:21:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (02:21:17)
[INFO] Main: Simulation completed successfully. (02:21:22)
|
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
- -4.0197
- Maximal score value
- 1.6455
- Average score
- -0.6679
- Total score value
- -523.6579
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 | 0.9299 | |
| 2 | A | A | 0.4162 | |
| 3 | A | A | -0.1142 | |
| 4 | L | A | -0.5741 | |
| 5 | R | A | -2.2006 | |
| 6 | Q | A | -2.1712 | |
| 7 | P | A | 0.0000 | |
| 8 | Q | A | -2.1325 | |
| 9 | V | A | -1.1376 | |
| 10 | A | A | -1.0149 | |
| 11 | E | A | -2.1531 | |
| 12 | L | A | 0.0000 | |
| 13 | L | A | -0.9502 | |
| 14 | A | A | -1.3557 | |
| 15 | E | A | -1.8791 | |
| 16 | A | A | 0.0000 | |
| 17 | R | A | -2.5223 | |
| 18 | R | A | -3.1773 | |
| 19 | A | A | -1.7993 | |
| 20 | F | A | -1.9107 | |
| 21 | R | A | -3.0858 | |
| 22 | E | A | -2.9091 | |
| 23 | E | A | -1.0336 | |
| 24 | F | A | 1.0412 | |
| 25 | G | A | -0.5603 | |
| 26 | A | A | -1.4989 | |
| 27 | E | A | -2.8181 | |
| 28 | P | A | -2.0609 | |
| 29 | E | A | -2.3041 | |
| 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 | -0.3694 | |
| 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 | -1.2597 | |
| 48 | N | A | -0.7840 | |
| 49 | Q | A | 0.0000 | |
| 50 | G | A | 0.0000 | |
| 51 | L | A | -0.3048 | |
| 52 | V | A | 0.0000 | |
| 53 | L | A | 0.0000 | |
| 54 | P | A | 0.0000 | |
| 55 | M | A | 0.0000 | |
| 56 | A | A | -0.2805 | |
| 57 | L | A | 0.0000 | |
| 58 | E | A | -0.7510 | |
| 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 | -1.6733 | |
| 68 | R | A | -1.9062 | |
| 69 | K | A | -2.6082 | |
| 70 | D | A | -1.8602 | |
| 71 | G | A | -1.2505 | |
| 72 | L | A | -0.2599 | |
| 73 | V | A | 0.0000 | |
| 74 | S | A | -0.2338 | |
| 75 | L | A | 0.0000 | |
| 76 | L | A | -0.4009 | |
| 77 | T | A | 0.0000 | |
| 78 | T | A | -1.2424 | |
| 79 | S | A | -1.4237 | |
| 80 | E | A | -1.7127 | |
| 81 | G | A | -1.3995 | |
| 82 | A | A | -1.6080 | |
| 83 | D | A | -2.8029 | |
| 84 | E | A | -2.7154 | |
| 85 | P | A | -1.8185 | |
| 86 | Q | A | -1.7738 | |
| 87 | R | A | -2.2345 | |
| 88 | L | A | 0.0000 | |
| 89 | Q | A | -1.4694 | |
| 90 | F | A | 0.0000 | |
| 91 | P | A | -0.9348 | |
| 92 | L | A | 0.0000 | |
| 93 | P | A | -1.3920 | |
| 94 | T | A | -1.0424 | |
| 95 | A | A | -1.0852 | |
| 96 | Q | A | -2.0102 | |
| 97 | R | A | -2.3491 | |
| 98 | S | A | -1.4480 | |
| 99 | L | A | -1.2505 | |
| 100 | E | A | -2.0797 | |
| 101 | P | A | -1.6483 | |
| 102 | G | A | -1.4522 | |
| 103 | T | A | -0.9105 | |
| 104 | P | A | -0.7750 | |
| 105 | R | A | -1.0272 | |
| 106 | W | A | -0.6049 | |
| 107 | A | A | 0.0000 | |
| 108 | N | A | -0.6955 | |
| 109 | Y | A | 0.0000 | |
| 110 | V | A | 0.0000 | |
| 111 | K | A | -0.6274 | |
| 112 | G | A | 0.0000 | |
| 113 | V | A | 0.0000 | |
| 114 | I | A | 0.0000 | |
| 115 | Q | A | -0.3657 | |
| 116 | Y | A | 0.1828 | |
| 117 | Y | A | 0.0846 | |
| 118 | P | A | 0.1111 | |
| 119 | A | A | 0.0445 | |
| 120 | A | A | 0.1205 | |
| 121 | P | A | -0.1437 | |
| 122 | L | A | 0.0000 | |
| 123 | P | A | -1.0850 | |
| 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 | 0.0000 | |
| 134 | P | A | -0.4012 | |
| 135 | L | A | 0.0000 | |
| 136 | G | A | -0.3906 | |
| 137 | G | A | 0.0000 | |
| 138 | G | A | 0.0000 | |
| 139 | P | A | 0.0000 | mutated: LP139A |
| 140 | S | A | 0.0000 | |
| 141 | S | A | -0.1839 | |
| 142 | S | A | -0.2850 | |
| 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 | 0.0000 | |
| 155 | Q | A | 0.1105 | |
| 156 | L | A | 0.3458 | |
| 157 | C | A | 0.1048 | |
| 158 | P | A | -0.2112 | |
| 159 | D | A | -0.7879 | |
| 160 | S | A | -0.4858 | |
| 161 | G | A | 0.0000 | |
| 162 | T | A | -0.4334 | |
| 163 | I | A | 0.0000 | |
| 164 | A | A | 0.0000 | |
| 165 | A | A | -0.4078 | |
| 166 | R | A | 0.0000 | |
| 167 | A | A | 0.0000 | |
| 168 | Q | A | -0.7993 | |
| 169 | V | A | -0.4443 | |
| 170 | C | A | 0.0000 | |
| 171 | Q | A | -0.9227 | |
| 172 | Q | A | -1.2152 | |
| 173 | A | A | 0.0000 | |
| 174 | E | A | 0.0000 | |
| 175 | H | A | -1.0584 | |
| 176 | S | A | -0.5222 | |
| 177 | F | A | 0.0281 | |
| 178 | A | A | -0.0255 | |
| 179 | G | A | -0.3784 | |
| 180 | M | A | -0.0215 | |
| 181 | P | A | 0.0000 | |
| 182 | C | A | -0.5582 | |
| 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 | 0.0000 | |
| 192 | M | A | -0.2144 | |
| 193 | G | A | -0.5199 | |
| 194 | Q | A | 0.0000 | |
| 195 | K | A | 0.0000 | |
| 196 | G | A | -0.3490 | |
| 197 | H | A | 0.0000 | |
| 198 | A | A | 0.0000 | |
| 199 | L | A | 0.0000 | |
| 200 | L | A | 0.0000 | |
| 201 | I | A | 0.0000 | |
| 202 | D | A | -0.5049 | |
| 203 | C | A | 0.0000 | |
| 204 | R | A | -1.2511 | |
| 205 | S | A | -1.1074 | |
| 206 | L | A | -0.0527 | |
| 207 | E | A | -0.5429 | |
| 208 | T | A | 0.0000 | |
| 209 | S | A | -0.1582 | |
| 210 | L | A | 0.0000 | |
| 211 | V | A | 0.0000 | |
| 212 | P | A | 0.0000 | |
| 213 | L | A | 0.0000 | |
| 214 | S | A | -1.7099 | |
| 215 | D | A | -2.4497 | |
| 216 | P | A | -2.2503 | |
| 217 | K | A | -2.5231 | |
| 218 | L | A | 0.0000 | |
| 219 | A | A | -0.6551 | |
| 220 | V | A | 0.0000 | |
| 221 | L | A | 0.0000 | |
| 222 | I | A | 0.0000 | |
| 223 | T | A | 0.0000 | |
| 224 | N | A | -0.3773 | |
| 225 | S | A | -0.8872 | |
| 226 | N | A | -1.8297 | |
| 227 | V | A | 0.0000 | |
| 228 | R | A | -1.5415 | |
| 229 | H | A | -1.1485 | |
| 230 | S | A | -0.1940 | |
| 231 | L | A | 0.2983 | |
| 232 | A | A | 0.0000 | |
| 233 | S | A | 0.1024 | |
| 234 | S | A | 0.3954 | |
| 235 | E | A | 0.0000 | |
| 236 | Y | A | 0.0000 | |
| 237 | P | A | -0.3803 | |
| 238 | V | A | -0.0771 | |
| 239 | R | A | 0.0000 | |
| 240 | R | A | -2.3388 | |
| 241 | R | A | -2.8340 | |
| 242 | Q | A | -2.4057 | |
| 243 | C | A | 0.0000 | |
| 244 | E | A | -3.3974 | |
| 245 | E | A | -2.3683 | |
| 246 | V | A | 0.0000 | |
| 247 | A | A | 0.0000 | |
| 248 | R | A | -2.7835 | |
| 249 | A | A | -1.5702 | |
| 250 | L | A | -1.6250 | |
| 251 | G | A | -2.1396 | |
| 252 | K | A | -3.0763 | |
| 253 | E | A | -3.3147 | |
| 254 | S | A | -2.6906 | |
| 255 | L | A | 0.0000 | |
| 256 | R | A | -3.1813 | |
| 257 | E | A | -3.4638 | |
| 258 | V | A | 0.0000 | |
| 259 | Q | A | -3.0401 | |
| 260 | L | A | -2.4511 | |
| 261 | E | A | -3.0310 | |
| 262 | E | A | -2.7796 | |
| 263 | L | A | 0.0000 | |
| 264 | E | A | -3.0191 | |
| 265 | A | A | -1.4278 | |
| 266 | A | A | 0.0000 | |
| 267 | R | A | -2.4903 | |
| 268 | D | A | -2.1136 | |
| 269 | L | A | -0.1097 | |
| 270 | V | A | 0.0000 | |
| 271 | S | A | -1.7357 | |
| 272 | K | A | -2.9298 | |
| 273 | E | A | -2.4496 | |
| 274 | G | A | 0.0000 | |
| 275 | F | A | 0.0000 | |
| 276 | R | A | -2.3957 | |
| 277 | R | A | 0.0000 | |
| 278 | A | A | 0.0000 | |
| 279 | R | A | -2.4887 | |
| 280 | H | A | -1.2556 | |
| 281 | V | A | 0.0000 | |
| 282 | V | A | -1.7531 | |
| 283 | G | A | 0.0000 | |
| 284 | E | A | 0.0000 | |
| 285 | I | A | 0.0000 | |
| 286 | R | A | -2.1833 | |
| 287 | R | A | -1.7284 | |
| 288 | T | A | 0.0000 | |
| 289 | A | A | -1.1998 | |
| 290 | Q | A | -1.8127 | |
| 291 | A | A | 0.0000 | |
| 292 | A | A | 0.0000 | |
| 293 | A | A | -1.2254 | |
| 294 | A | A | 0.0000 | |
| 295 | L | A | 0.0000 | |
| 296 | R | A | -1.8626 | |
| 297 | R | A | -2.2918 | |
| 298 | G | A | -2.1669 | |
| 299 | D | A | -1.7524 | |
| 300 | Y | A | -1.8306 | |
| 301 | R | A | -2.2267 | |
| 302 | A | A | -1.9020 | |
| 303 | F | A | 0.0000 | |
| 304 | G | A | 0.0000 | |
| 305 | R | A | -2.2058 | |
| 306 | L | A | 0.0000 | |
| 307 | M | A | 0.0000 | |
| 308 | V | A | -0.9024 | |
| 309 | E | A | -1.5429 | |
| 310 | S | A | 0.0000 | |
| 311 | H | A | 0.0000 | |
| 312 | R | A | -2.7271 | |
| 313 | S | A | 0.0000 | |
| 314 | L | A | 0.0000 | |
| 315 | R | A | -2.8757 | |
| 316 | D | A | -3.1457 | |
| 317 | D | A | -2.3877 | |
| 318 | Y | A | 0.0000 | |
| 319 | E | A | -1.8671 | |
| 320 | V | A | 0.0000 | |
| 321 | S | A | -1.7350 | |
| 322 | C | A | -1.1485 | |
| 323 | P | A | -0.8560 | |
| 324 | E | A | -1.2873 | |
| 325 | L | A | 0.0000 | |
| 326 | D | A | -1.4364 | |
| 327 | Q | A | -0.8801 | |
| 328 | L | A | 0.0000 | |
| 329 | V | A | 0.0000 | |
| 330 | E | A | -1.1024 | |
| 331 | A | A | -0.8046 | |
| 332 | A | A | 0.0000 | |
| 333 | L | A | 0.8131 | |
| 334 | A | A | 0.2574 | |
| 335 | V | A | -0.0350 | |
| 336 | P | A | -0.2598 | |
| 337 | G | A | -0.5654 | |
| 338 | V | A | -0.1408 | |
| 339 | Y | A | -0.6647 | |
| 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 | -0.0218 | |
| 347 | G | A | 0.0000 | |
| 348 | F | A | -0.3270 | |
| 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 | -1.5773 | |
| 358 | A | A | -0.8211 | |
| 359 | S | A | -0.4991 | |
| 360 | A | A | 0.0000 | |
| 361 | A | A | 0.0000 | |
| 362 | P | A | -0.5638 | |
| 363 | H | A | -1.3864 | |
| 364 | A | A | 0.0000 | |
| 365 | M | A | -1.2669 | |
| 366 | R | A | -2.9206 | |
| 367 | H | A | -2.0789 | |
| 368 | I | A | -1.6517 | |
| 369 | Q | A | -2.6476 | |
| 370 | E | A | -2.7869 | |
| 371 | H | A | -1.4099 | |
| 372 | Y | A | 0.2800 | |
| 373 | G | A | -0.4757 | |
| 374 | G | A | -0.8912 | |
| 375 | T | A | -0.7594 | |
| 376 | A | A | -0.3962 | |
| 377 | T | A | -0.4094 | |
| 378 | F | A | -0.3163 | |
| 379 | Y | A | -0.7114 | |
| 380 | L | A | 0.0000 | |
| 381 | S | A | 0.0000 | |
| 382 | Q | A | -0.6668 | |
| 383 | A | A | -0.6352 | |
| 384 | A | A | -0.7273 | |
| 385 | D | A | -1.0905 | |
| 386 | G | A | -0.9443 | |
| 387 | A | A | -0.4596 | |
| 388 | K | A | -0.7179 | |
| 389 | V | A | 0.0000 | |
| 390 | L | A | 0.5569 | |
| 391 | C | A | 1.1765 | |
| 392 | L | A | 1.6374 | |
| 1 | M | B | 1.1887 | |
| 2 | A | B | 0.0117 | |
| 3 | A | B | 0.0829 | |
| 4 | L | B | 0.3809 | |
| 5 | R | B | -1.1805 | |
| 6 | Q | B | -0.8093 | |
| 7 | P | B | -1.1774 | |
| 8 | Q | B | -1.6070 | |
| 9 | V | B | -0.7843 | |
| 10 | A | B | -0.7901 | |
| 11 | E | B | -2.2652 | |
| 12 | L | B | 0.0000 | |
| 13 | L | B | 0.0000 | |
| 14 | A | B | -1.9104 | |
| 15 | E | B | -2.0968 | |
| 16 | A | B | 0.0000 | |
| 17 | R | B | -3.3524 | |
| 18 | R | B | -3.3366 | |
| 19 | A | B | -2.2848 | |
| 20 | F | B | 0.0000 | |
| 21 | R | B | -4.0197 | |
| 22 | E | B | -3.4845 | |
| 23 | E | B | -3.2503 | |
| 24 | F | B | -2.1862 | |
| 25 | G | B | -1.8186 | |
| 26 | A | B | -1.4093 | |
| 27 | E | B | -1.9553 | |
| 28 | P | B | -0.9558 | |
| 29 | E | B | -0.7383 | |
| 30 | L | B | -0.0373 | |
| 31 | A | B | 0.0000 | |
| 32 | V | B | 0.0000 | |
| 33 | S | B | 0.0000 | |
| 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 | 0.4174 | |
| 48 | N | B | 0.0000 | |
| 49 | Q | B | -0.6161 | |
| 50 | G | B | 0.0000 | |
| 51 | L | B | -0.5300 | |
| 52 | V | B | 0.0000 | |
| 53 | L | B | 0.0000 | |
| 54 | P | B | 0.0000 | |
| 55 | M | B | 0.0000 | |
| 56 | A | B | -0.2424 | |
| 57 | L | B | 0.0000 | |
| 58 | E | B | 0.0000 | |
| 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 | -1.5960 | |
| 68 | R | B | -2.4843 | |
| 69 | K | B | -2.4958 | |
| 70 | D | B | -1.9885 | |
| 71 | G | B | -1.2961 | |
| 72 | L | B | -0.6107 | |
| 73 | V | B | 0.0000 | |
| 74 | S | B | -1.3902 | |
| 75 | L | B | 0.0000 | |
| 76 | L | B | -0.6679 | |
| 77 | T | B | 0.0000 | |
| 78 | T | B | -1.0861 | |
| 79 | S | B | 0.0000 | |
| 80 | E | B | -1.5150 | |
| 81 | G | B | -1.2432 | |
| 82 | A | B | -1.4259 | |
| 83 | D | B | -2.3840 | |
| 84 | E | B | -1.9131 | |
| 85 | P | B | -1.4382 | |
| 86 | Q | B | -1.5206 | |
| 87 | R | B | -2.1128 | |
| 88 | L | B | -1.3324 | |
| 89 | Q | B | -1.4938 | |
| 90 | F | B | 0.0000 | |
| 91 | P | B | -0.3205 | |
| 92 | L | B | 0.2617 | |
| 93 | P | B | -0.3455 | |
| 94 | T | B | -0.5486 | |
| 95 | A | B | 0.0000 | |
| 96 | Q | B | -1.5664 | |
| 97 | R | B | -2.7985 | |
| 98 | S | B | -1.7262 | |
| 99 | L | B | 0.0000 | |
| 100 | E | B | -2.8363 | |
| 101 | P | B | -1.8169 | |
| 102 | G | B | -1.1705 | |
| 103 | T | B | -0.6657 | |
| 104 | P | B | -0.5163 | |
| 105 | R | B | -0.5689 | |
| 106 | W | B | -0.1812 | |
| 107 | A | B | 0.0000 | |
| 108 | N | B | -0.6631 | |
| 109 | Y | B | 0.0000 | |
| 110 | V | B | 0.0000 | |
| 111 | K | B | -0.1596 | |
| 112 | G | B | 0.0000 | |
| 113 | V | B | 0.0000 | |
| 114 | I | B | 0.0000 | |
| 115 | Q | B | 0.1691 | |
| 116 | Y | B | 0.1039 | |
| 117 | Y | B | 0.2317 | |
| 118 | P | B | 0.0160 | |
| 119 | A | B | 0.1321 | |
| 120 | A | B | 0.1489 | |
| 121 | P | B | 0.2070 | |
| 122 | L | B | 0.4733 | |
| 123 | P | B | 0.0000 | |
| 124 | G | B | -1.1228 | |
| 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 | -0.1223 | |
| 134 | P | B | -0.1707 | |
| 135 | L | B | 0.4100 | |
| 136 | G | B | 0.3366 | |
| 137 | G | B | 0.0000 | |
| 138 | G | B | 0.0000 | |
| 139 | P | B | 0.0000 | mutated: LP139B |
| 140 | S | B | -0.0951 | |
| 141 | S | B | -0.0940 | |
| 142 | S | B | -0.1373 | |
| 143 | A | B | 0.0000 | |
| 144 | S | B | -0.0154 | |
| 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 | 0.1312 | |
| 156 | L | B | 1.0232 | |
| 157 | C | B | 0.2170 | |
| 158 | P | B | -0.4240 | |
| 159 | D | B | -1.1854 | |
| 160 | S | B | -0.6224 | |
| 161 | G | B | 0.0000 | |
| 162 | T | B | -0.7138 | |
| 163 | I | B | -0.1209 | |
| 164 | A | B | -0.1981 | |
| 165 | A | B | -0.6747 | |
| 166 | R | B | 0.0000 | |
| 167 | A | B | 0.0000 | |
| 168 | Q | B | -1.3046 | |
| 169 | V | B | 0.0000 | |
| 170 | C | B | 0.0000 | |
| 171 | Q | B | -1.1855 | |
| 172 | Q | B | -1.4106 | |
| 173 | A | B | 0.0000 | |
| 174 | E | B | 0.0000 | |
| 175 | H | B | -1.4178 | |
| 176 | S | B | -1.5732 | |
| 177 | F | B | -1.0612 | |
| 178 | A | B | -0.4496 | |
| 179 | G | B | 0.0000 | |
| 180 | M | B | -0.0569 | |
| 181 | P | B | 0.0521 | |
| 182 | C | B | 0.0000 | |
| 183 | G | B | 0.0000 | |
| 184 | I | B | 0.0000 | |
| 185 | M | B | 0.0000 | |
| 186 | D | B | 0.0000 | |
| 187 | Q | B | 0.0000 | |
| 188 | F | B | -0.0149 | |
| 189 | I | B | 0.0000 | |
| 190 | S | B | 0.0000 | |
| 191 | L | B | 0.0000 | |
| 192 | M | B | 0.0000 | |
| 193 | G | B | -0.3705 | |
| 194 | Q | B | 0.0000 | |
| 195 | K | B | -0.8097 | |
| 196 | G | B | 0.0000 | |
| 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 | 0.0000 | |
| 203 | C | B | -0.2168 | |
| 204 | R | B | -0.9979 | |
| 205 | S | B | -0.6912 | |
| 206 | L | B | 0.1146 | |
| 207 | E | B | -0.2593 | |
| 208 | T | B | 0.0000 | |
| 209 | S | B | -0.3691 | |
| 210 | L | B | 0.0000 | |
| 211 | V | B | 0.0000 | |
| 212 | P | B | 0.0000 | |
| 213 | L | B | 0.0000 | |
| 214 | S | B | -1.1917 | |
| 215 | D | B | -1.4150 | |
| 216 | P | B | -2.0149 | |
| 217 | K | B | -2.7762 | |
| 218 | L | B | 0.0000 | |
| 219 | A | B | -1.0221 | |
| 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 | 0.0000 | |
| 226 | N | B | 0.1072 | |
| 227 | V | B | 1.5064 | |
| 228 | R | B | 0.0000 | |
| 229 | H | B | 0.3114 | |
| 230 | S | B | 0.4451 | |
| 231 | L | B | 1.1344 | |
| 232 | A | B | 0.0000 | |
| 233 | S | B | 0.3018 | |
| 234 | S | B | 0.2507 | |
| 235 | E | B | -0.0079 | |
| 236 | Y | B | 0.0000 | |
| 237 | P | B | -0.0450 | |
| 238 | V | B | 0.2426 | |
| 239 | R | B | -1.0084 | |
| 240 | R | B | -1.1087 | |
| 241 | R | B | -2.2443 | |
| 242 | Q | B | -2.2437 | |
| 243 | C | B | 0.0000 | |
| 244 | E | B | -2.6619 | |
| 245 | E | B | -2.8646 | |
| 246 | V | B | 0.0000 | |
| 247 | A | B | 0.0000 | |
| 248 | R | B | -3.4142 | |
| 249 | A | B | -1.8549 | |
| 250 | L | B | -1.5067 | |
| 251 | G | B | -2.4194 | |
| 252 | K | B | -3.4595 | |
| 253 | E | B | -3.7575 | |
| 254 | S | B | -2.7201 | |
| 255 | L | B | 0.0000 | |
| 256 | R | B | -3.0841 | |
| 257 | E | B | -2.5946 | |
| 258 | V | B | 0.0000 | |
| 259 | Q | B | -1.9650 | |
| 260 | L | B | -1.6321 | |
| 261 | E | B | -2.4716 | |
| 262 | E | B | -2.0809 | |
| 263 | L | B | 0.0000 | |
| 264 | E | B | -2.7296 | |
| 265 | A | B | -1.5681 | |
| 266 | A | B | 0.0000 | |
| 267 | R | B | -3.5076 | |
| 268 | D | B | -2.6406 | |
| 269 | L | B | -0.4419 | |
| 270 | V | B | 0.0000 | |
| 271 | S | B | -2.2944 | |
| 272 | K | B | -3.4804 | |
| 273 | E | B | -3.2881 | |
| 274 | G | B | 0.0000 | |
| 275 | F | B | -2.4829 | |
| 276 | R | B | -2.5208 | |
| 277 | R | B | 0.0000 | |
| 278 | A | B | 0.0000 | |
| 279 | R | B | -1.7858 | |
| 280 | H | B | -1.5654 | |
| 281 | V | B | 0.0000 | |
| 282 | V | B | 0.0000 | |
| 283 | G | B | -1.4716 | |
| 284 | E | B | 0.0000 | |
| 285 | I | B | 0.0000 | |
| 286 | R | B | -2.3697 | |
| 287 | R | B | 0.0000 | |
| 288 | T | B | 0.0000 | |
| 289 | A | B | -0.9370 | |
| 290 | Q | B | -1.5628 | |
| 291 | A | B | 0.0000 | |
| 292 | A | B | 0.0000 | |
| 293 | A | B | -1.5382 | |
| 294 | A | B | 0.0000 | |
| 295 | L | B | 0.0000 | |
| 296 | R | B | -2.9652 | |
| 297 | R | B | -3.3195 | |
| 298 | G | B | -2.8889 | |
| 299 | D | B | -3.5340 | |
| 300 | Y | B | 0.0000 | |
| 301 | R | B | -2.1774 | |
| 302 | A | B | -1.5319 | |
| 303 | F | B | 0.0000 | |
| 304 | G | B | -1.0893 | |
| 305 | R | B | -2.0627 | |
| 306 | L | B | 0.0000 | |
| 307 | M | B | 0.0000 | |
| 308 | V | B | -0.6104 | |
| 309 | E | B | -1.3488 | |
| 310 | S | B | 0.0000 | |
| 311 | H | B | -1.0945 | |
| 312 | R | B | -2.1869 | |
| 313 | S | B | 0.0000 | |
| 314 | L | B | -1.0011 | |
| 315 | R | B | -1.4471 | |
| 316 | D | B | -1.9945 | |
| 317 | D | B | -1.8098 | |
| 318 | Y | B | -0.8346 | |
| 319 | E | B | -1.6647 | |
| 320 | V | B | -0.3741 | |
| 321 | S | B | 0.0000 | |
| 322 | C | B | 0.0000 | |
| 323 | P | B | -0.9693 | |
| 324 | E | B | -1.0167 | |
| 325 | L | B | 0.0000 | |
| 326 | D | B | -1.5683 | |
| 327 | Q | B | -1.4604 | |
| 328 | L | B | 0.0000 | |
| 329 | V | B | 0.0000 | |
| 330 | E | B | -1.8404 | |
| 331 | A | B | 0.0000 | |
| 332 | A | B | 0.0000 | |
| 333 | L | B | 0.6349 | |
| 334 | A | B | 0.1224 | |
| 335 | V | B | -0.1571 | |
| 336 | P | B | -0.2211 | |
| 337 | G | B | -0.3035 | |
| 338 | V | B | 0.2331 | |
| 339 | Y | B | -0.1611 | |
| 340 | G | B | -0.2267 | |
| 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 | -0.0060 | |
| 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 | -2.2170 | |
| 358 | A | B | -1.1909 | |
| 359 | S | B | -0.9293 | |
| 360 | A | B | 0.0000 | |
| 361 | A | B | -0.4690 | |
| 362 | P | B | -0.9304 | |
| 363 | H | B | -1.7248 | |
| 364 | A | B | 0.0000 | |
| 365 | M | B | 0.0000 | |
| 366 | R | B | -3.2575 | |
| 367 | H | B | -2.3704 | |
| 368 | I | B | 0.0000 | |
| 369 | Q | B | -2.5425 | |
| 370 | E | B | -2.9294 | |
| 371 | H | B | -1.8484 | |
| 372 | Y | B | -0.2333 | |
| 373 | G | B | -0.8445 | |
| 374 | G | B | -1.3797 | |
| 375 | T | B | -1.0392 | |
| 376 | A | B | -0.7345 | |
| 377 | T | B | -0.0476 | |
| 378 | F | B | 0.0000 | |
| 379 | Y | B | 0.0000 | |
| 380 | L | B | 0.0000 | |
| 381 | S | B | 0.0000 | |
| 382 | Q | B | -1.4255 | |
| 383 | A | B | -1.0265 | |
| 384 | A | B | -0.8795 | |
| 385 | D | B | -0.9551 | |
| 386 | G | B | -0.4036 | |
| 387 | A | B | -0.1357 | |
| 388 | K | B | -0.0887 | |
| 389 | V | B | 0.7270 | |
| 390 | L | B | 1.1883 | |
| 391 | C | B | 1.4296 | |
| 392 | L | B | 1.6455 |
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, -0.6679 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_8 | -0.6679 | View | CSV | PDB |
| model_7 | -0.6921 | View | CSV | PDB |
| model_2 | -0.6958 | View | CSV | PDB |
| model_11 | -0.7005 | View | CSV | PDB |
| model_10 | -0.7133 | View | CSV | PDB |
| CABS_average | -0.7133 | View | CSV | PDB |
| model_4 | -0.7171 | View | CSV | PDB |
| model_1 | -0.7233 | View | CSV | PDB |
| model_3 | -0.7259 | View | CSV | PDB |
| model_5 | -0.7264 | View | CSV | PDB |
| model_9 | -0.7275 | View | CSV | PDB |
| model_0 | -0.7339 | View | CSV | PDB |
| model_6 | -0.7352 | View | CSV | PDB |
| input | -0.7503 | 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