| Chain sequence(s) | MGEQPIFSTRAHVFQIDPNTKKNWVPTSKHAVTVSYFYDSTRNVYRIISLDGSKAIINSTITPNMTFTKTSQKFGQWADSRANTVYGLGFSSEHHLSKFAEKFQEFKEAARLAKEKSQEKMELTSTPSQESAGGDLQSPLTPESINGTDDERTPDVTQNSEPRAEPAQNALPFSHSAGDRTQGLSHASSAISKHWEAELATLKGNNAKLTAALLESTANVKQWKQQLAAYQEEAERLHKRVTELECVSSQANAVHSHKTELSQTVQELEETLKVKEEEIERLKQEIDNARELQEQRDSLTQKLQEVEIRNKDLEGQLSELEQRLEKSQSEQDAFRSNLKTLLEILDGKIFELTELRDNLAKLLECS 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] (00:00:00)
[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 A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:13:50)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f73775963f7a99/tmp/folded.pdb (00:13:50)
[INFO] Main: Simulation completed successfully. (00:20:35)
|
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 | 0.2403 | |
| 2 | G | A | -1.1788 | |
| 3 | E | A | -2.0976 | |
| 4 | Q | A | -1.5274 | |
| 5 | P | A | -0.1766 | |
| 6 | I | A | 1.3400 | |
| 7 | F | A | 0.6697 | |
| 8 | S | A | -0.0373 | |
| 9 | T | A | 0.0000 | |
| 10 | R | A | -2.1515 | |
| 11 | A | A | 0.0000 | |
| 12 | H | A | -1.3618 | |
| 13 | V | A | 0.0000 | |
| 14 | F | A | 0.2772 | |
| 15 | Q | A | -0.1038 | |
| 16 | I | A | -1.1228 | |
| 17 | D | A | -1.6240 | |
| 18 | P | A | -1.9767 | |
| 19 | N | A | -2.3963 | |
| 20 | T | A | -2.4139 | |
| 21 | K | A | -3.2901 | |
| 22 | K | A | -3.1752 | |
| 23 | N | A | -2.2609 | |
| 24 | W | A | -0.2872 | |
| 25 | V | A | 0.7505 | |
| 26 | P | A | -0.0349 | |
| 27 | T | A | -0.2432 | |
| 28 | S | A | 0.0000 | |
| 29 | K | A | -2.1037 | |
| 30 | H | A | -1.7506 | |
| 31 | A | A | -1.4639 | |
| 32 | V | A | 0.0000 | |
| 33 | T | A | -0.7671 | |
| 34 | V | A | 0.0000 | |
| 35 | S | A | 0.0000 | |
| 36 | Y | A | 0.0000 | |
| 37 | F | A | 0.3349 | |
| 38 | Y | A | 0.0862 | |
| 39 | D | A | 0.0000 | |
| 40 | S | A | -0.9612 | |
| 41 | T | A | -1.0607 | |
| 42 | R | A | -1.9419 | |
| 43 | N | A | -1.5616 | |
| 44 | V | A | -0.6460 | |
| 45 | Y | A | 0.2505 | |
| 46 | R | A | -0.1473 | |
| 47 | I | A | 0.0000 | |
| 48 | I | A | -0.1556 | |
| 49 | S | A | 0.0000 | |
| 50 | L | A | -0.3400 | |
| 51 | D | A | -1.2207 | |
| 52 | G | A | -1.0884 | |
| 53 | S | A | -1.1754 | |
| 54 | K | A | -1.8347 | |
| 55 | A | A | -0.9697 | |
| 56 | I | A | 0.0000 | |
| 57 | I | A | 0.0000 | |
| 58 | N | A | -1.1453 | |
| 59 | S | A | 0.0000 | |
| 60 | T | A | -0.5289 | |
| 61 | I | A | 0.0000 | |
| 62 | T | A | -1.1748 | |
| 63 | P | A | -1.4418 | |
| 64 | N | A | -1.5512 | |
| 65 | M | A | 0.0000 | |
| 66 | T | A | -0.7245 | |
| 67 | F | A | 0.0000 | |
| 68 | T | A | -0.8191 | |
| 69 | K | A | -2.0601 | |
| 70 | T | A | -1.2156 | |
| 71 | S | A | -1.6331 | |
| 72 | Q | A | -2.5548 | |
| 73 | K | A | -2.4487 | |
| 74 | F | A | -1.3353 | |
| 75 | G | A | 0.0000 | |
| 76 | Q | A | -0.4687 | |
| 77 | W | A | 0.0000 | |
| 78 | A | A | -0.4371 | |
| 79 | D | A | 0.0000 | |
| 80 | S | A | -1.5297 | |
| 81 | R | A | -2.3224 | |
| 82 | A | A | -1.6825 | |
| 83 | N | A | -1.8808 | |
| 84 | T | A | -1.1880 | |
| 85 | V | A | -0.3086 | |
| 86 | Y | A | 0.0000 | |
| 87 | G | A | 0.0000 | |
| 88 | L | A | 0.0000 | |
| 89 | G | A | -1.0459 | |
| 90 | F | A | 0.0000 | |
| 91 | S | A | -1.4530 | |
| 92 | S | A | -1.7422 | |
| 93 | E | A | -3.0279 | |
| 94 | H | A | -2.4107 | |
| 95 | H | A | -2.2485 | |
| 96 | L | A | 0.0000 | |
| 97 | S | A | -2.2904 | |
| 98 | K | A | -2.1506 | |
| 99 | F | A | 0.0000 | |
| 100 | A | A | -2.1417 | |
| 101 | E | A | -3.0704 | |
| 102 | K | A | -2.2990 | |
| 103 | F | A | 0.0000 | |
| 104 | Q | A | -2.6205 | |
| 105 | E | A | -3.0904 | |
| 106 | F | A | 0.0000 | |
| 107 | K | A | -1.9708 | |
| 108 | E | A | -2.0616 | |
| 109 | A | A | -1.2013 | |
| 110 | A | A | 0.0000 | |
| 111 | R | A | -1.8590 | |
| 112 | L | A | -1.1841 | |
| 113 | A | A | 0.0000 | |
| 114 | K | A | -3.2132 | |
| 115 | E | A | -3.4770 | |
| 116 | K | A | -3.7371 | |
| 117 | S | A | -3.1924 | |
| 118 | Q | A | -3.2997 | |
| 119 | E | A | -3.9192 | |
| 120 | K | A | -2.9618 | |
| 121 | M | A | -1.2627 | |
| 122 | E | A | -2.1817 | |
| 123 | L | A | -0.2610 | |
| 124 | T | A | -0.3642 | |
| 125 | S | A | -0.6603 | |
| 126 | T | A | -0.5178 | |
| 127 | P | A | -1.0277 | |
| 128 | S | A | -1.4945 | |
| 129 | Q | A | -2.3181 | |
| 130 | E | A | -2.6342 | |
| 131 | S | A | -1.5077 | |
| 132 | A | A | -1.1202 | |
| 133 | G | A | -1.2561 | |
| 134 | G | A | -1.2567 | |
| 135 | D | A | -1.5589 | |
| 136 | L | A | -0.0910 | |
| 137 | Q | A | -0.8004 | |
| 138 | S | A | -0.2612 | |
| 139 | P | A | 0.0837 | |
| 140 | L | A | 1.1647 | |
| 141 | T | A | 0.1259 | |
| 142 | P | A | -0.9241 | |
| 143 | E | A | -1.6373 | |
| 144 | S | A | -0.2896 | |
| 145 | I | A | 0.8176 | |
| 146 | N | A | -0.6068 | |
| 147 | G | A | -1.1156 | |
| 148 | T | A | -1.8087 | |
| 149 | D | A | -3.2996 | |
| 150 | D | A | -4.1231 | |
| 151 | E | A | -4.0870 | |
| 152 | R | A | -3.1770 | |
| 153 | T | A | -1.8635 | |
| 154 | P | A | -1.2112 | |
| 155 | D | A | -1.0102 | |
| 156 | V | A | 0.4971 | |
| 157 | T | A | -0.7146 | |
| 158 | Q | A | -1.5999 | |
| 159 | N | A | -2.4022 | |
| 160 | S | A | -2.2116 | |
| 161 | E | A | -2.7122 | |
| 162 | P | A | -2.0685 | |
| 163 | R | A | -2.6543 | |
| 164 | A | A | -1.8037 | |
| 165 | E | A | -2.3007 | |
| 166 | P | A | -1.4299 | |
| 167 | A | A | -1.3255 | |
| 168 | Q | A | -1.8412 | |
| 169 | N | A | -1.5072 | |
| 170 | A | A | -0.1833 | |
| 171 | L | A | 1.6425 | |
| 172 | P | A | 1.3998 | |
| 173 | F | A | 1.8478 | |
| 174 | S | A | 0.1330 | |
| 175 | H | A | -0.7346 | |
| 176 | S | A | -0.8106 | |
| 177 | A | A | -1.1157 | |
| 178 | G | A | -2.0328 | |
| 179 | D | A | -3.1904 | |
| 180 | R | A | -3.0750 | |
| 181 | T | A | -1.7735 | |
| 182 | Q | A | -1.9379 | |
| 183 | G | A | -1.4120 | |
| 184 | L | A | 0.2668 | |
| 185 | S | A | -0.4161 | |
| 186 | H | A | -0.7782 | |
| 187 | A | A | -0.0545 | |
| 188 | S | A | -0.0259 | |
| 189 | S | A | -0.4709 | |
| 190 | A | A | -0.2629 | |
| 191 | I | A | 0.8014 | |
| 192 | S | A | -0.8378 | |
| 193 | K | A | -2.1670 | |
| 194 | H | A | -1.5626 | |
| 195 | W | A | -0.7095 | |
| 196 | E | A | -2.1729 | |
| 197 | A | A | -1.7727 | |
| 198 | E | A | -2.1158 | |
| 199 | L | A | -1.1424 | |
| 200 | A | A | -1.3203 | |
| 201 | T | A | -1.2050 | |
| 202 | L | A | -1.2428 | |
| 203 | K | A | -2.2972 | |
| 204 | G | A | -2.0181 | |
| 205 | N | A | -1.9034 | |
| 206 | N | A | -2.1400 | |
| 207 | A | A | -1.4959 | |
| 208 | K | A | -1.5600 | |
| 209 | L | A | 0.0778 | |
| 210 | T | A | 0.2424 | |
| 211 | A | A | 0.0918 | |
| 212 | A | A | 0.4082 | |
| 213 | L | A | 1.6116 | |
| 214 | L | A | 1.3028 | |
| 215 | E | A | -0.8813 | |
| 216 | S | A | -0.5437 | |
| 217 | T | A | -0.2942 | |
| 218 | A | A | -1.1973 | |
| 219 | N | A | -1.9110 | |
| 220 | V | A | -1.0493 | |
| 221 | K | A | -2.8768 | |
| 222 | Q | A | -2.5825 | |
| 223 | W | A | -1.0428 | |
| 224 | K | A | -2.3234 | |
| 225 | Q | A | -2.4853 | |
| 226 | Q | A | -1.5768 | |
| 227 | L | A | -0.6691 | |
| 228 | A | A | -1.2380 | |
| 229 | A | A | -1.0275 | |
| 230 | Y | A | -0.8930 | |
| 231 | Q | A | -2.3892 | |
| 232 | E | A | -3.5218 | |
| 233 | E | A | -3.0946 | |
| 234 | A | A | -2.9596 | |
| 235 | E | A | -4.2064 | |
| 236 | R | A | -4.4092 | |
| 237 | L | A | -2.9174 | |
| 238 | H | A | -3.2794 | |
| 239 | K | A | -3.9951 | |
| 240 | R | A | -3.4541 | |
| 241 | V | A | -1.2060 | |
| 242 | T | A | -1.7437 | |
| 243 | E | A | -2.0785 | |
| 244 | L | A | -0.6420 | |
| 245 | E | A | -1.2735 | |
| 246 | C | A | -0.0854 | |
| 247 | V | A | 0.7842 | |
| 248 | S | A | -0.4079 | |
| 249 | S | A | -0.9371 | |
| 250 | Q | A | -0.9918 | |
| 251 | A | A | -0.9444 | |
| 252 | N | A | -1.9184 | |
| 253 | A | A | -1.3586 | |
| 254 | V | A | -1.3991 | |
| 255 | H | A | -2.2597 | |
| 256 | S | A | -1.9988 | |
| 257 | H | A | -2.2846 | |
| 258 | K | A | -2.6118 | |
| 259 | T | A | -1.8353 | |
| 260 | E | A | -1.9387 | |
| 261 | L | A | -0.7302 | |
| 262 | S | A | -1.2282 | |
| 263 | Q | A | -2.1826 | |
| 264 | T | A | -1.0736 | |
| 265 | V | A | -0.6371 | |
| 266 | Q | A | -2.3379 | |
| 267 | E | A | -2.5823 | |
| 268 | L | A | -0.8629 | |
| 269 | E | A | -2.4332 | |
| 270 | E | A | -2.9216 | |
| 271 | T | A | -1.6162 | |
| 272 | L | A | -2.0366 | |
| 273 | K | A | -2.9550 | |
| 274 | V | A | -1.4752 | |
| 275 | K | A | -3.4202 | |
| 276 | E | A | -3.9213 | |
| 277 | E | A | -4.2187 | |
| 278 | E | A | -3.9244 | |
| 279 | I | A | -2.7466 | |
| 280 | E | A | -4.4107 | |
| 281 | R | A | -4.3422 | |
| 282 | L | A | -2.4790 | |
| 283 | K | A | -3.2640 | |
| 284 | Q | A | -3.7699 | |
| 285 | E | A | -3.1998 | |
| 286 | I | A | -1.5286 | |
| 287 | D | A | -3.2673 | |
| 288 | N | A | -2.9662 | |
| 289 | A | A | -2.2463 | |
| 290 | R | A | -3.3486 | |
| 291 | E | A | -3.5966 | |
| 292 | L | A | -1.8921 | |
| 293 | Q | A | -3.1389 | |
| 294 | E | A | -3.8373 | |
| 295 | Q | A | -2.9924 | |
| 296 | R | A | -3.5342 | |
| 297 | D | A | -3.2817 | |
| 298 | S | A | -1.9559 | |
| 299 | L | A | -1.0512 | |
| 300 | T | A | -1.6150 | |
| 301 | Q | A | -2.4346 | |
| 302 | K | A | -1.9492 | |
| 303 | L | A | -0.2058 | |
| 304 | Q | A | -1.6182 | |
| 305 | E | A | -2.1262 | |
| 306 | V | A | -1.1258 | |
| 307 | E | A | -1.8669 | |
| 308 | I | A | -1.0984 | |
| 309 | R | A | -2.7465 | |
| 310 | N | A | -3.1863 | |
| 311 | K | A | -3.3689 | |
| 312 | D | A | -3.1157 | |
| 313 | L | A | -2.2703 | |
| 314 | E | A | -3.0690 | |
| 315 | G | A | -2.8554 | |
| 316 | Q | A | -2.2965 | |
| 317 | L | A | -1.4400 | |
| 318 | S | A | -1.9877 | |
| 319 | E | A | -2.5806 | |
| 320 | L | A | -1.5824 | |
| 321 | E | A | -2.9051 | |
| 322 | Q | A | -3.4673 | |
| 323 | R | A | -3.3202 | |
| 324 | L | A | -2.1716 | |
| 325 | E | A | -4.0860 | |
| 326 | K | A | -4.2100 | |
| 327 | S | A | -3.4401 | |
| 328 | Q | A | -3.3804 | |
| 329 | S | A | -2.9773 | |
| 330 | E | A | -3.3083 | |
| 331 | Q | A | -3.0419 | |
| 332 | D | A | -2.2468 | |
| 333 | A | A | -1.4937 | |
| 334 | F | A | -0.5922 | |
| 335 | R | A | -2.1879 | |
| 336 | S | A | -1.5184 | |
| 337 | N | A | -1.0553 | |
| 338 | L | A | -0.2884 | |
| 339 | K | A | -1.2943 | |
| 340 | T | A | -0.2548 | |
| 341 | L | A | 1.1672 | |
| 342 | L | A | 0.6979 | |
| 343 | E | A | -0.6615 | |
| 344 | I | A | 1.7881 | |
| 345 | L | A | 1.3106 | |
| 346 | D | A | -0.1115 | |
| 347 | G | A | 0.0883 | |
| 348 | K | A | -0.5199 | |
| 349 | I | A | 1.1604 | |
| 350 | F | A | 1.0921 | |
| 351 | E | A | -1.0468 | |
| 352 | L | A | 0.3733 | |
| 353 | T | A | -0.3061 | |
| 354 | E | A | -1.6134 | |
| 355 | L | A | -0.0460 | |
| 356 | R | A | -1.6021 | |
| 357 | D | A | -1.7230 | |
| 358 | N | A | -0.9262 | |
| 359 | L | A | 0.3596 | |
| 360 | A | A | -0.4902 | |
| 361 | K | A | -1.1861 | |
| 362 | L | A | 1.1024 | |
| 363 | L | A | 1.2009 | |
| 364 | E | A | -0.8026 | |
| 365 | C | A | 0.4903 | |
| 366 | S | A | 0.2395 |
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 | -1.2656 | 4.6138 | View | CSV | PDB |
| 4.5 | -1.4026 | 4.6138 | View | CSV | PDB |
| 5.0 | -1.5818 | 4.6138 | View | CSV | PDB |
| 5.5 | -1.7633 | 4.6138 | View | CSV | PDB |
| 6.0 | -1.9048 | 4.6138 | View | CSV | PDB |
| 6.5 | -1.9768 | 4.6138 | View | CSV | PDB |
| 7.0 | -1.9741 | 4.6138 | View | CSV | PDB |
| 7.5 | -1.9166 | 4.6138 | View | CSV | PDB |
| 8.0 | -1.8303 | 4.6138 | View | CSV | PDB |
| 8.5 | -1.7298 | 4.6138 | View | CSV | PDB |
| 9.0 | -1.6202 | 4.6138 | 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