| Chain sequence(s) | MDAGVTESGLNVTLTIRLLMHGKEVGSIIGKKGESVKRIREESGARINISEGNCPERIITLTGPTNAIFKAFAMIIDKLEEDINSSMTNSTAASRPPVTLRLVVPATQCGSLIGKGGCKIKEIRESTGAQVQVAGDMLPNSTERAITIAGVPQSVTECVKQICLVMLETLSQSPQGRVMTIPYQPMPASSPVICAGGQDRCSDAAGYPHATHDLEGPPLDAYSIQGQHTISPLDLAKLNQVARQQSHFAMMHGGTGFAGIDSSSPEVKGYWASLDASTQTTHELTIPNNLIGCIIGRQGANINEIRQMSGAQIKIANPVEGSSGRQVTITGSAASISLAQYLINARLSSEKGMGCS 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 (00:00:03)
[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. (00:00:07)
[INFO] FoldX: Starting FoldX energy minimization (00:00:07)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:14:51)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/8cc60f1253d206/tmp/folded.pdb (00:14:51)
[INFO] Main: Simulation completed successfully. (00:18:33)
|
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 | 0.1360 | |
| 2 | D | A | -1.1578 | |
| 3 | A | A | -0.2867 | |
| 4 | G | A | -0.2440 | |
| 5 | V | A | 0.7814 | |
| 6 | T | A | -0.2606 | |
| 7 | E | A | -1.3290 | |
| 8 | S | A | -0.8230 | |
| 9 | G | A | -0.8264 | |
| 10 | L | A | 0.4326 | |
| 11 | N | A | -0.6271 | |
| 12 | V | A | 0.1183 | |
| 13 | T | A | -0.0732 | |
| 14 | L | A | 0.0000 | |
| 15 | T | A | -0.3398 | |
| 16 | I | A | 0.0000 | |
| 17 | R | A | -0.4430 | |
| 18 | L | A | 0.0000 | |
| 19 | L | A | 0.0000 | |
| 20 | M | A | 0.0000 | |
| 21 | H | A | -1.9431 | |
| 22 | G | A | -1.9576 | |
| 23 | K | A | -2.4583 | |
| 24 | E | A | -1.6212 | |
| 25 | V | A | 0.0000 | |
| 26 | G | A | -1.3252 | |
| 27 | S | A | -1.2614 | |
| 28 | I | A | 0.0000 | |
| 29 | I | A | -1.1914 | |
| 30 | G | A | -2.1628 | |
| 31 | K | A | -2.9237 | |
| 32 | K | A | -3.1650 | |
| 33 | G | A | -2.7755 | |
| 34 | E | A | -3.7341 | |
| 35 | S | A | -2.8687 | |
| 36 | V | A | 0.0000 | |
| 37 | K | A | -4.3668 | |
| 38 | R | A | -4.5253 | |
| 39 | I | A | 0.0000 | |
| 40 | R | A | -4.5200 | |
| 41 | E | A | -4.5742 | |
| 42 | E | A | -3.9642 | |
| 43 | S | A | 0.0000 | |
| 44 | G | A | -2.6966 | |
| 45 | A | A | 0.0000 | |
| 46 | R | A | -2.7348 | |
| 47 | I | A | 0.0000 | |
| 48 | N | A | -1.8286 | |
| 49 | I | A | -0.6495 | |
| 50 | S | A | -1.3873 | |
| 51 | E | A | -2.2685 | |
| 52 | G | A | -1.8831 | |
| 53 | N | A | -1.8349 | |
| 54 | C | A | -1.1029 | |
| 55 | P | A | -1.3865 | |
| 56 | E | A | -1.8920 | |
| 57 | R | A | -1.7896 | |
| 58 | I | A | -0.8273 | |
| 59 | I | A | 0.0000 | |
| 60 | T | A | -0.7800 | |
| 61 | L | A | 0.0000 | |
| 62 | T | A | -1.0237 | |
| 63 | G | A | 0.0000 | |
| 64 | P | A | -0.5484 | |
| 65 | T | A | 0.0000 | |
| 66 | N | A | -1.1247 | |
| 67 | A | A | 0.0000 | |
| 68 | I | A | 0.0000 | |
| 69 | F | A | -0.4599 | |
| 70 | K | A | -1.5669 | |
| 71 | A | A | 0.0000 | |
| 72 | F | A | 0.0000 | |
| 73 | A | A | -0.9075 | |
| 74 | M | A | -1.3894 | |
| 75 | I | A | 0.0000 | |
| 76 | I | A | 0.0000 | |
| 77 | D | A | -2.7291 | |
| 78 | K | A | -2.2339 | |
| 79 | L | A | 0.0000 | |
| 80 | E | A | -2.2582 | |
| 81 | E | A | -3.0592 | |
| 82 | D | A | -2.2269 | |
| 83 | I | A | -1.6296 | |
| 84 | N | A | -1.9717 | |
| 85 | S | A | -1.4075 | |
| 86 | S | A | -1.1006 | |
| 87 | M | A | -1.1814 | |
| 88 | T | A | -0.8917 | |
| 89 | N | A | -1.4970 | |
| 90 | S | A | -0.8322 | |
| 91 | T | A | -0.4277 | |
| 92 | A | A | -0.4745 | |
| 93 | A | A | -0.4374 | |
| 94 | S | A | -1.0208 | |
| 95 | R | A | -1.6890 | |
| 96 | P | A | -0.8669 | |
| 97 | P | A | -0.3384 | |
| 98 | V | A | 0.0000 | |
| 99 | T | A | -0.1895 | |
| 100 | L | A | 0.0000 | |
| 101 | R | A | -0.8844 | |
| 102 | L | A | 0.0000 | |
| 103 | V | A | 0.0000 | |
| 104 | V | A | 0.0000 | |
| 105 | P | A | -0.0529 | |
| 106 | A | A | -0.2041 | |
| 107 | T | A | -0.1086 | |
| 108 | Q | A | -0.1536 | |
| 109 | C | A | 0.0000 | |
| 110 | G | A | -0.7100 | |
| 111 | S | A | -0.6994 | |
| 112 | L | A | 0.0000 | |
| 113 | I | A | -0.7596 | |
| 114 | G | A | -1.4420 | |
| 115 | K | A | -2.0093 | |
| 116 | G | A | -1.3657 | |
| 117 | G | A | -1.2963 | |
| 118 | C | A | -1.3980 | |
| 119 | K | A | -2.1424 | |
| 120 | I | A | -2.1479 | |
| 121 | K | A | -3.1526 | |
| 122 | E | A | -3.6510 | |
| 123 | I | A | 0.0000 | |
| 124 | R | A | -4.2057 | |
| 125 | E | A | -3.9656 | |
| 126 | S | A | -2.6020 | |
| 127 | T | A | 0.0000 | |
| 128 | G | A | -1.9113 | |
| 129 | A | A | 0.0000 | |
| 130 | Q | A | -2.0025 | |
| 131 | V | A | -1.8290 | |
| 132 | Q | A | -1.6010 | |
| 133 | V | A | -0.7723 | |
| 134 | A | A | -0.9628 | |
| 135 | G | A | -1.2950 | |
| 136 | D | A | -1.6665 | |
| 137 | M | A | -0.5028 | |
| 138 | L | A | -0.3639 | |
| 139 | P | A | -0.8297 | |
| 140 | N | A | -1.2334 | |
| 141 | S | A | -0.4910 | |
| 142 | T | A | 0.0262 | |
| 143 | E | A | 0.0000 | |
| 144 | R | A | -0.5638 | |
| 145 | A | A | 0.0000 | |
| 146 | I | A | 0.0000 | |
| 147 | T | A | -0.8387 | |
| 148 | I | A | 0.0000 | |
| 149 | A | A | -0.4830 | |
| 150 | G | A | 0.0930 | |
| 151 | V | A | 0.8143 | |
| 152 | P | A | -0.4328 | |
| 153 | Q | A | -1.2781 | |
| 154 | S | A | -1.1032 | |
| 155 | V | A | 0.0000 | |
| 156 | T | A | -1.1880 | |
| 157 | E | A | -2.2220 | |
| 158 | C | A | 0.0000 | |
| 159 | V | A | 0.0000 | |
| 160 | K | A | -1.0115 | |
| 161 | Q | A | -1.0833 | |
| 162 | I | A | 0.0000 | |
| 163 | C | A | 0.0000 | |
| 164 | L | A | 0.3302 | |
| 165 | V | A | 0.0000 | |
| 166 | M | A | 0.1602 | |
| 167 | L | A | 0.0000 | |
| 168 | E | A | -0.9199 | |
| 169 | T | A | -0.2934 | |
| 170 | L | A | 0.8904 | |
| 171 | S | A | -0.5559 | |
| 172 | Q | A | -1.4942 | |
| 173 | S | A | -1.2097 | |
| 174 | P | A | -1.4137 | |
| 175 | Q | A | -1.9426 | |
| 176 | G | A | -1.4549 | |
| 177 | R | A | -1.3589 | |
| 178 | V | A | 1.0565 | |
| 179 | M | A | 1.1778 | |
| 180 | T | A | 0.9889 | |
| 181 | I | A | 1.1772 | |
| 182 | P | A | 0.1010 | |
| 183 | Y | A | -0.2984 | |
| 184 | Q | A | -0.9718 | |
| 185 | P | A | -0.4620 | |
| 186 | M | A | 0.5708 | |
| 187 | P | A | -0.1592 | |
| 188 | A | A | -0.0014 | |
| 189 | S | A | -0.0718 | |
| 190 | S | A | 0.2155 | |
| 191 | P | A | 1.0790 | |
| 192 | V | A | 2.7461 | |
| 193 | I | A | 3.0988 | |
| 194 | C | A | 2.0079 | |
| 195 | A | A | 0.6957 | |
| 196 | G | A | -0.5361 | |
| 197 | G | A | -1.5763 | |
| 198 | Q | A | -2.8131 | |
| 199 | D | A | -3.2412 | |
| 200 | R | A | -2.6269 | |
| 201 | C | A | -1.0420 | |
| 202 | S | A | -1.1839 | |
| 203 | D | A | -1.7068 | |
| 204 | A | A | -1.0883 | |
| 205 | A | A | -0.2495 | |
| 206 | G | A | 0.1453 | |
| 207 | Y | A | 0.7964 | |
| 208 | P | A | -0.1894 | |
| 209 | H | A | -0.8439 | |
| 210 | A | A | -0.7898 | |
| 211 | T | A | -1.1512 | |
| 212 | H | A | -1.5449 | |
| 213 | D | A | -1.9101 | |
| 214 | L | A | -0.5275 | |
| 215 | E | A | -1.7485 | |
| 216 | G | A | -1.1984 | |
| 217 | P | A | -0.6900 | |
| 218 | P | A | -0.0839 | |
| 219 | L | A | 0.5194 | |
| 220 | D | A | -0.7580 | |
| 221 | A | A | 0.0824 | |
| 222 | Y | A | 1.2857 | |
| 223 | S | A | 1.1295 | |
| 224 | I | A | 1.5206 | |
| 225 | Q | A | -0.7547 | |
| 226 | G | A | -1.3890 | |
| 227 | Q | A | -2.2587 | |
| 228 | H | A | -1.4177 | |
| 229 | T | A | 0.0298 | |
| 230 | I | A | 1.7928 | |
| 231 | S | A | 0.9900 | |
| 232 | P | A | 0.6081 | |
| 233 | L | A | 1.0737 | |
| 234 | D | A | -0.5289 | |
| 235 | L | A | 0.8508 | |
| 236 | A | A | -0.2231 | |
| 237 | K | A | -1.2663 | |
| 238 | L | A | 0.2118 | |
| 239 | N | A | -1.1257 | |
| 240 | Q | A | -1.0719 | |
| 241 | V | A | 0.5150 | |
| 242 | A | A | -0.9231 | |
| 243 | R | A | -2.4352 | |
| 244 | Q | A | -2.6574 | |
| 245 | Q | A | -2.4349 | |
| 246 | S | A | -1.3463 | |
| 247 | H | A | -0.5405 | |
| 248 | F | A | 1.5020 | |
| 249 | A | A | 1.4860 | |
| 250 | M | A | 1.8538 | |
| 251 | M | A | 1.0959 | |
| 252 | H | A | -0.6393 | |
| 253 | G | A | -1.0438 | |
| 254 | G | A | -1.0422 | |
| 255 | T | A | -0.2269 | |
| 256 | G | A | 0.3165 | |
| 257 | F | A | 1.6440 | |
| 258 | A | A | 1.0833 | |
| 259 | G | A | 0.5551 | |
| 260 | I | A | 0.7307 | |
| 261 | D | A | -0.9413 | |
| 262 | S | A | -0.8943 | |
| 263 | S | A | -0.8460 | |
| 264 | S | A | -0.8497 | |
| 265 | P | A | -0.9612 | |
| 266 | E | A | -1.5510 | |
| 267 | V | A | 0.0537 | |
| 268 | K | A | -0.9583 | |
| 269 | G | A | -0.1255 | |
| 270 | Y | A | 1.3818 | |
| 271 | W | A | 1.6796 | |
| 272 | A | A | 0.9327 | |
| 273 | S | A | 0.5970 | |
| 274 | L | A | 0.7760 | |
| 275 | D | A | -1.1221 | |
| 276 | A | A | -0.7663 | |
| 277 | S | A | -1.0444 | |
| 278 | T | A | -1.1026 | |
| 279 | Q | A | -1.3862 | |
| 280 | T | A | -0.8556 | |
| 281 | T | A | -1.1915 | |
| 282 | H | A | -1.4344 | |
| 283 | E | A | -2.3233 | |
| 284 | L | A | -1.0565 | |
| 285 | T | A | -0.8684 | |
| 286 | I | A | 0.0000 | |
| 287 | P | A | -1.1759 | |
| 288 | N | A | -1.8392 | |
| 289 | N | A | -1.7795 | |
| 290 | L | A | -1.2808 | |
| 291 | I | A | 0.0000 | |
| 292 | G | A | -1.1829 | |
| 293 | C | A | -0.8572 | |
| 294 | I | A | 0.0000 | |
| 295 | I | A | -0.7583 | |
| 296 | G | A | -1.5965 | |
| 297 | R | A | -2.4787 | |
| 298 | Q | A | -2.2199 | |
| 299 | G | A | -1.6081 | |
| 300 | A | A | -1.5245 | |
| 301 | N | A | -1.6480 | |
| 302 | I | A | 0.0000 | |
| 303 | N | A | -2.2340 | |
| 304 | E | A | -1.8537 | |
| 305 | I | A | 0.0000 | |
| 306 | R | A | -2.3204 | |
| 307 | Q | A | -2.1045 | |
| 308 | M | A | -0.6821 | |
| 309 | S | A | 0.0000 | |
| 310 | G | A | -1.1793 | |
| 311 | A | A | 0.0000 | |
| 312 | Q | A | -2.0618 | |
| 313 | I | A | 0.0000 | |
| 314 | K | A | -2.2546 | |
| 315 | I | A | -1.1373 | |
| 316 | A | A | -0.9510 | |
| 317 | N | A | -1.4064 | |
| 318 | P | A | -0.8750 | |
| 319 | V | A | 0.1085 | |
| 320 | E | A | -1.4641 | |
| 321 | G | A | -1.0308 | |
| 322 | S | A | -0.7893 | |
| 323 | S | A | -0.9768 | |
| 324 | G | A | -1.2017 | |
| 325 | R | A | -1.0563 | |
| 326 | Q | A | -1.5650 | |
| 327 | V | A | 0.0000 | |
| 328 | T | A | -1.7387 | |
| 329 | I | A | 0.0000 | |
| 330 | T | A | -1.4888 | |
| 331 | G | A | -1.0958 | |
| 332 | S | A | -0.7766 | |
| 333 | A | A | -0.2879 | |
| 334 | A | A | -0.0079 | |
| 335 | S | A | -0.3945 | |
| 336 | I | A | 0.0000 | |
| 337 | S | A | 0.0830 | |
| 338 | L | A | 0.3993 | |
| 339 | A | A | 0.0000 | |
| 340 | Q | A | -0.6181 | |
| 341 | Y | A | 0.2699 | |
| 342 | L | A | -0.3549 | |
| 343 | I | A | 0.0000 | |
| 344 | N | A | -1.1967 | |
| 345 | A | A | -0.7977 | |
| 346 | R | A | -1.4266 | |
| 347 | L | A | -1.3938 | |
| 348 | S | A | -1.5436 | |
| 349 | S | A | -1.6095 | |
| 350 | E | A | -1.9944 | |
| 351 | K | A | -2.2661 | |
| 352 | G | A | -1.4048 | |
| 353 | M | A | -0.1531 | |
| 354 | G | A | -0.5346 | |
| 355 | C | A | 0.3668 | |
| 356 | S | A | 0.1591 |
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 | -0.3979 | 5.0109 | View | CSV | PDB |
| 4.5 | -0.455 | 5.0109 | View | CSV | PDB |
| 5.0 | -0.527 | 5.0109 | View | CSV | PDB |
| 5.5 | -0.5992 | 5.0109 | View | CSV | PDB |
| 6.0 | -0.6564 | 5.0109 | View | CSV | PDB |
| 6.5 | -0.6895 | 5.0109 | View | CSV | PDB |
| 7.0 | -0.7005 | 5.0109 | View | CSV | PDB |
| 7.5 | -0.6978 | 5.0109 | View | CSV | PDB |
| 8.0 | -0.6879 | 5.0109 | View | CSV | PDB |
| 8.5 | -0.6729 | 5.0109 | View | CSV | PDB |
| 9.0 | -0.6517 | 5.0109 | 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