| Chain sequence(s) | MYPESTTGSPARLSLRQTGSPGMIYSTRYGSPKRQLQFYRNLGKSGLRVSCLGLGTWVTFGGQITDEMAEHLMTLAYDNGINLFDTAEVYAAGKAEVVLGNIIKKKGWRRSSLVITTKIFWGGKAETERGLSRKHIIEGLKASLERLQLEYVDVVFANRPDPNTPMEETVRAMTHVINQGMAMYWGTSRWSSMEIMEAYSVARQFNLIPPICEQAEYHMFQREKVEVQLPELFHKIGVGAMTWSPLACGIVSGKYDSGIPPYSRASLKGYQWLKDKILSEEGRRQQAKLKELQAIAERLGCTLPQLAIAWCLRNEGVSSVLLGASNAEQLMENIGAIQVLPKLSSSIVHEIDSILGNKPYSKKDYRS 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 globular. Max 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 (00:07:32)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5dc9f7281818f6/tmp/folded.pdb (00:07:32)
[INFO] Main: Simulation completed successfully. (00:11:52)
|
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 | 1.6296 | |
| 2 | Y | A | 1.1905 | |
| 3 | P | A | -0.3132 | |
| 4 | E | A | -1.7507 | |
| 5 | S | A | -1.1904 | |
| 6 | T | A | -0.6869 | |
| 7 | T | A | -0.4252 | |
| 8 | G | A | -0.6694 | |
| 9 | S | A | -0.5670 | |
| 10 | P | A | -0.6962 | |
| 11 | A | A | -0.6453 | |
| 12 | R | A | -0.9985 | |
| 13 | L | A | 0.6989 | |
| 14 | S | A | 0.1189 | |
| 15 | L | A | 0.3777 | |
| 16 | R | A | -1.6245 | |
| 17 | Q | A | -1.8906 | |
| 18 | T | A | -1.2957 | |
| 19 | G | A | -1.3500 | |
| 20 | S | A | -0.9970 | |
| 21 | P | A | -0.5048 | |
| 22 | G | A | 0.2302 | |
| 23 | M | A | 1.7466 | |
| 24 | I | A | 2.9076 | |
| 25 | Y | A | 2.1867 | |
| 26 | S | A | 0.6589 | |
| 27 | T | A | -0.3338 | |
| 28 | R | A | -1.2703 | |
| 29 | Y | A | 0.0891 | |
| 30 | G | A | -0.6774 | |
| 31 | S | A | -1.2374 | |
| 32 | P | A | -1.8359 | |
| 33 | K | A | -3.1504 | |
| 34 | R | A | -3.3813 | |
| 35 | Q | A | -2.4752 | |
| 36 | L | A | -1.2422 | |
| 37 | Q | A | -1.3355 | |
| 38 | F | A | 0.2315 | |
| 39 | Y | A | -0.1057 | |
| 40 | R | A | -1.2328 | |
| 41 | N | A | -1.7902 | |
| 42 | L | A | 0.0000 | |
| 43 | G | A | 0.0000 | |
| 44 | K | A | -1.9100 | |
| 45 | S | A | -1.3422 | |
| 46 | G | A | -1.3624 | |
| 47 | L | A | 0.0000 | |
| 48 | R | A | -1.6188 | |
| 49 | V | A | 0.0000 | |
| 50 | S | A | 0.0000 | |
| 51 | C | A | 0.0000 | |
| 52 | L | A | 0.0000 | |
| 53 | G | A | 0.0000 | |
| 54 | L | A | 0.0000 | |
| 55 | G | A | 0.1131 | |
| 56 | T | A | 0.0000 | |
| 57 | W | A | 0.5856 | |
| 58 | V | A | 0.0000 | |
| 59 | T | A | 0.0000 | |
| 60 | F | A | 0.0000 | |
| 61 | G | A | -1.0110 | |
| 62 | G | A | -0.9645 | |
| 63 | Q | A | -0.4809 | |
| 64 | I | A | -0.8378 | |
| 65 | T | A | -1.5231 | |
| 66 | D | A | -2.6713 | |
| 67 | E | A | -2.7061 | |
| 68 | M | A | -1.5987 | |
| 69 | A | A | 0.0000 | |
| 70 | E | A | -2.0551 | |
| 71 | H | A | -1.4387 | |
| 72 | L | A | 0.0000 | |
| 73 | M | A | 0.0000 | |
| 74 | T | A | -0.7370 | |
| 75 | L | A | -0.4659 | |
| 76 | A | A | 0.0000 | |
| 77 | Y | A | -0.7236 | |
| 78 | D | A | -1.7552 | |
| 79 | N | A | -0.8387 | |
| 80 | G | A | -0.5302 | |
| 81 | I | A | 0.0000 | |
| 82 | N | A | -0.5059 | |
| 83 | L | A | 0.0000 | |
| 84 | F | A | 0.0000 | |
| 85 | D | A | 0.0000 | |
| 86 | T | A | 0.0000 | |
| 87 | A | A | 0.0000 | |
| 88 | E | A | 0.0000 | |
| 89 | V | A | 0.3791 | |
| 90 | Y | A | 0.0000 | |
| 91 | A | A | -0.2408 | |
| 92 | A | A | -0.1360 | |
| 93 | G | A | 0.0000 | |
| 94 | K | A | -1.0926 | |
| 95 | A | A | 0.0000 | |
| 96 | E | A | 0.0000 | |
| 97 | V | A | -0.9974 | |
| 98 | V | A | 0.0000 | |
| 99 | L | A | 0.0000 | |
| 100 | G | A | 0.0000 | |
| 101 | N | A | -2.7470 | |
| 102 | I | A | 0.0000 | |
| 103 | I | A | 0.0000 | |
| 104 | K | A | -3.6001 | |
| 105 | K | A | -3.3161 | |
| 106 | K | A | -2.5512 | |
| 107 | G | A | -2.3882 | |
| 108 | W | A | -1.8115 | |
| 109 | R | A | -2.3720 | |
| 110 | R | A | -1.6432 | |
| 111 | S | A | -0.9941 | |
| 112 | S | A | -0.8481 | |
| 113 | L | A | 0.0000 | |
| 114 | V | A | 0.0000 | |
| 115 | I | A | 0.0000 | |
| 116 | T | A | 0.0000 | |
| 117 | T | A | 0.0000 | |
| 118 | K | A | 0.0000 | |
| 119 | I | A | 0.0000 | |
| 120 | F | A | 0.0000 | |
| 121 | W | A | -0.9944 | |
| 122 | G | A | -1.4570 | |
| 123 | G | A | -2.1029 | |
| 124 | K | A | -2.7939 | |
| 125 | A | A | -2.3823 | |
| 126 | E | A | -2.9252 | |
| 127 | T | A | -2.6778 | |
| 128 | E | A | -3.2696 | |
| 129 | R | A | -3.0959 | |
| 130 | G | A | 0.0000 | |
| 131 | L | A | 0.0000 | |
| 132 | S | A | -2.2167 | |
| 133 | R | A | -2.7391 | |
| 134 | K | A | -3.1351 | |
| 135 | H | A | 0.0000 | |
| 136 | I | A | 0.0000 | |
| 137 | I | A | -1.9873 | |
| 138 | E | A | -3.0817 | |
| 139 | G | A | 0.0000 | |
| 140 | L | A | 0.0000 | |
| 141 | K | A | -2.9439 | |
| 142 | A | A | -2.1162 | |
| 143 | S | A | 0.0000 | |
| 144 | L | A | 0.0000 | |
| 145 | E | A | -2.8687 | |
| 146 | R | A | -1.8846 | |
| 147 | L | A | 0.0000 | |
| 148 | Q | A | -2.2402 | |
| 149 | L | A | -1.9218 | |
| 150 | E | A | -2.4125 | |
| 151 | Y | A | -1.2842 | |
| 152 | V | A | 0.0000 | |
| 153 | D | A | 0.0000 | |
| 154 | V | A | 0.0000 | |
| 155 | V | A | 0.0000 | |
| 156 | F | A | 0.0000 | |
| 157 | A | A | 0.0000 | |
| 158 | N | A | 0.0000 | |
| 159 | R | A | -1.0134 | |
| 160 | P | A | -0.9830 | |
| 161 | D | A | -1.1545 | |
| 162 | P | A | -1.0700 | |
| 163 | N | A | -1.5192 | |
| 164 | T | A | -1.2717 | |
| 165 | P | A | -0.9792 | |
| 166 | M | A | -1.1617 | |
| 167 | E | A | -1.5279 | |
| 168 | E | A | -1.6484 | |
| 169 | T | A | 0.0000 | |
| 170 | V | A | 0.0000 | |
| 171 | R | A | -1.2145 | |
| 172 | A | A | 0.0000 | |
| 173 | M | A | 0.0000 | |
| 174 | T | A | -0.7518 | |
| 175 | H | A | -1.5097 | |
| 176 | V | A | 0.0000 | |
| 177 | I | A | -0.8436 | |
| 178 | N | A | -1.9100 | |
| 179 | Q | A | -2.0296 | |
| 180 | G | A | -1.5729 | |
| 181 | M | A | 0.0000 | |
| 182 | A | A | 0.0000 | |
| 183 | M | A | 0.2657 | |
| 184 | Y | A | 0.5042 | |
| 185 | W | A | 0.0000 | |
| 186 | G | A | 0.0000 | |
| 187 | T | A | 0.0000 | |
| 188 | S | A | 0.0000 | |
| 189 | R | A | -1.4988 | |
| 190 | W | A | 0.0000 | |
| 191 | S | A | -0.4780 | |
| 192 | S | A | -0.2848 | |
| 193 | M | A | 0.4578 | |
| 194 | E | A | -0.5618 | |
| 195 | I | A | 0.0000 | |
| 196 | M | A | -0.3732 | |
| 197 | E | A | -1.3120 | |
| 198 | A | A | 0.0000 | |
| 199 | Y | A | -0.6218 | |
| 200 | S | A | -1.5019 | |
| 201 | V | A | 0.0000 | |
| 202 | A | A | 0.0000 | |
| 203 | R | A | -2.5210 | |
| 204 | Q | A | -2.0291 | |
| 205 | F | A | -0.8119 | |
| 206 | N | A | -1.5946 | |
| 207 | L | A | -0.7310 | |
| 208 | I | A | 0.0977 | |
| 209 | P | A | -0.1693 | |
| 210 | P | A | 0.0000 | |
| 211 | I | A | 0.1091 | |
| 212 | C | A | 0.0000 | |
| 213 | E | A | 0.0000 | |
| 214 | Q | A | 0.0000 | |
| 215 | A | A | 0.0000 | |
| 216 | E | A | -1.2229 | |
| 217 | Y | A | 0.0000 | |
| 218 | H | A | 0.0000 | |
| 219 | M | A | 0.0000 | |
| 220 | F | A | 0.0000 | |
| 221 | Q | A | -2.0099 | |
| 222 | R | A | 0.0000 | |
| 223 | E | A | -2.1833 | |
| 224 | K | A | -1.5554 | |
| 225 | V | A | 0.0000 | |
| 226 | E | A | -1.1829 | |
| 227 | V | A | -0.7963 | |
| 228 | Q | A | -0.8791 | |
| 229 | L | A | 0.0000 | |
| 230 | P | A | -1.2901 | |
| 231 | E | A | -1.8400 | |
| 232 | L | A | 0.0000 | |
| 233 | F | A | -1.0740 | |
| 234 | H | A | -2.0877 | |
| 235 | K | A | -2.1787 | |
| 236 | I | A | -1.0147 | |
| 237 | G | A | 0.0000 | |
| 238 | V | A | 0.0000 | |
| 239 | G | A | 0.0000 | |
| 240 | A | A | 0.0000 | |
| 241 | M | A | 0.0000 | |
| 242 | T | A | 0.0000 | |
| 243 | W | A | -0.0351 | |
| 244 | S | A | -0.1204 | |
| 245 | P | A | 0.0000 | |
| 246 | L | A | 0.1357 | |
| 247 | A | A | 0.0000 | |
| 248 | C | A | 0.0728 | |
| 249 | G | A | -0.2387 | |
| 250 | I | A | 0.0000 | |
| 251 | V | A | 0.0000 | |
| 252 | S | A | -0.5623 | |
| 253 | G | A | -1.3744 | |
| 254 | K | A | -1.3144 | |
| 255 | Y | A | 0.0000 | |
| 256 | D | A | -1.6834 | |
| 257 | S | A | -0.8262 | |
| 258 | G | A | -0.4177 | |
| 259 | I | A | 0.0982 | |
| 260 | P | A | -0.0644 | |
| 261 | P | A | 0.4157 | |
| 262 | Y | A | 1.1415 | |
| 263 | S | A | 0.0000 | |
| 264 | R | A | -0.4664 | |
| 265 | A | A | 0.0000 | |
| 266 | S | A | -0.4225 | |
| 267 | L | A | -0.8679 | |
| 268 | K | A | -2.0510 | |
| 269 | G | A | -1.4921 | |
| 270 | Y | A | -1.5333 | |
| 271 | Q | A | -2.2721 | |
| 272 | W | A | -1.0877 | |
| 273 | L | A | 0.0000 | |
| 274 | K | A | -2.0077 | |
| 275 | D | A | -2.8040 | |
| 276 | K | A | -3.0931 | |
| 277 | I | A | 0.0000 | |
| 278 | L | A | -1.0994 | |
| 279 | S | A | -2.5697 | |
| 280 | E | A | -3.6149 | |
| 281 | E | A | -3.7548 | |
| 282 | G | A | 0.0000 | |
| 283 | R | A | -2.9533 | |
| 284 | R | A | -3.4112 | |
| 285 | Q | A | -2.6063 | |
| 286 | Q | A | 0.0000 | |
| 287 | A | A | -2.3558 | |
| 288 | K | A | -2.4270 | |
| 289 | L | A | 0.0000 | |
| 290 | K | A | -3.0832 | |
| 291 | E | A | -2.9879 | |
| 292 | L | A | 0.0000 | |
| 293 | Q | A | -2.4808 | |
| 294 | A | A | -2.2703 | |
| 295 | I | A | 0.0000 | |
| 296 | A | A | 0.0000 | |
| 297 | E | A | -2.9118 | |
| 298 | R | A | -2.8185 | |
| 299 | L | A | -1.6981 | |
| 300 | G | A | -1.6844 | |
| 301 | C | A | -1.2702 | |
| 302 | T | A | -0.7044 | |
| 303 | L | A | 0.0000 | |
| 304 | P | A | -0.2919 | |
| 305 | Q | A | -0.3743 | |
| 306 | L | A | 0.0000 | |
| 307 | A | A | 0.0000 | |
| 308 | I | A | 0.0000 | |
| 309 | A | A | 0.0000 | |
| 310 | W | A | 0.0000 | |
| 311 | C | A | 0.0000 | |
| 312 | L | A | 0.0000 | |
| 313 | R | A | -0.8588 | |
| 314 | N | A | -1.3908 | |
| 315 | E | A | -2.1828 | |
| 316 | G | A | -1.3169 | |
| 317 | V | A | 0.0000 | |
| 318 | S | A | 0.0000 | |
| 319 | S | A | 0.0000 | |
| 320 | V | A | 0.0000 | |
| 321 | L | A | 0.0000 | |
| 322 | L | A | 0.0000 | |
| 323 | G | A | -0.1358 | |
| 324 | A | A | 0.0000 | |
| 325 | S | A | -0.5170 | |
| 326 | N | A | -1.0211 | |
| 327 | A | A | -1.2119 | |
| 328 | E | A | -2.1345 | |
| 329 | Q | A | -1.5239 | |
| 330 | L | A | 0.0000 | |
| 331 | M | A | -0.5575 | |
| 332 | E | A | -1.0292 | |
| 333 | N | A | 0.0000 | |
| 334 | I | A | -0.2031 | |
| 335 | G | A | -0.3620 | |
| 336 | A | A | 0.0000 | |
| 337 | I | A | -0.2362 | |
| 338 | Q | A | -1.1422 | |
| 339 | V | A | 0.0000 | |
| 340 | L | A | -0.6146 | |
| 341 | P | A | -1.4895 | |
| 342 | K | A | -1.0868 | |
| 343 | L | A | -0.4620 | |
| 344 | S | A | -0.6129 | |
| 345 | S | A | -0.6364 | |
| 346 | S | A | -0.6648 | |
| 347 | I | A | -0.5260 | |
| 348 | V | A | -0.6484 | |
| 349 | H | A | -1.4867 | |
| 350 | E | A | -1.2998 | |
| 351 | I | A | 0.0000 | |
| 352 | D | A | -1.4053 | |
| 353 | S | A | -1.0979 | |
| 354 | I | A | -1.3227 | |
| 355 | L | A | 0.0000 | |
| 356 | G | A | -1.3450 | |
| 357 | N | A | -1.7735 | |
| 358 | K | A | -2.3467 | |
| 359 | P | A | -1.3623 | |
| 360 | Y | A | -0.1577 | |
| 361 | S | A | -1.5518 | |
| 362 | K | A | -2.5485 | |
| 363 | K | A | -3.1047 | |
| 364 | D | A | -2.2982 | |
| 365 | Y | A | -1.0992 | |
| 366 | R | A | -2.5540 | |
| 367 | S | A | -1.6006 |
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 | -0.8857 | 4.1705 | View | CSV | PDB |
| 4.5 | -0.9373 | 4.1705 | View | CSV | PDB |
| 5.0 | -1.0003 | 4.1705 | View | CSV | PDB |
| 5.5 | -1.06 | 4.1705 | View | CSV | PDB |
| 6.0 | -1.1016 | 4.1705 | View | CSV | PDB |
| 6.5 | -1.1143 | 4.1705 | View | CSV | PDB |
| 7.0 | -1.0971 | 4.1705 | View | CSV | PDB |
| 7.5 | -1.0595 | 4.1704 | View | CSV | PDB |
| 8.0 | -1.0117 | 4.1701 | View | CSV | PDB |
| 8.5 | -0.9586 | 4.1692 | View | CSV | PDB |
| 9.0 | -0.9017 | 4.1664 | 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