| Chain sequence(s) | MLETLRERLLSVQQDFTSGLKTLSDKSREAKVKGKPRTAPRLPKYSAGLELLSRYEDAWAALHRRAKECADAGELVDSEVVMLSAHWEKKRTSLNELQGQLQQLPALLQDLESLMASLAHLETSFEEVENHLLHLEDLCGQCELERHKQAQAQHLESYKKSKRKELEAFKAELDTEHTQKALEMEHTQQLKLKERQKFFEEAFQQDMEQYLSTGYLQIAERREPMGSMSSMEVNVDVLEQMDLMDISDQEALDVFLNSGGEDNIVMSPGVEMESNPNQNEMSLQIPSPSESASQPPASPSACTDLDTADAPLIQSDEEEVQVDTALVTLHTDRKSTPGVSDDSDQCDSTQDI 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] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[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. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:17:17)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b8fdf627e3c302/tmp/folded.pdb (00:17:17)
[INFO] Main: Simulation completed successfully. (00:20:55)
|
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 | 1.1504 | |
| 2 | L | A | 0.4879 | |
| 3 | E | A | -1.8856 | |
| 4 | T | A | -1.2694 | |
| 5 | L | A | -0.9536 | |
| 6 | R | A | -2.5933 | |
| 7 | E | A | -3.2311 | |
| 8 | R | A | -2.8048 | |
| 9 | L | A | -1.5619 | |
| 10 | L | A | -1.0951 | |
| 11 | S | A | -1.7002 | |
| 12 | V | A | -1.2250 | |
| 13 | Q | A | -1.5361 | |
| 14 | Q | A | -1.7174 | |
| 15 | D | A | -1.5669 | |
| 16 | F | A | 0.5049 | |
| 17 | T | A | -0.4427 | |
| 18 | S | A | -0.6405 | |
| 19 | G | A | 0.1504 | |
| 20 | L | A | 0.8719 | |
| 21 | K | A | -1.3493 | |
| 22 | T | A | -0.7212 | |
| 23 | L | A | -0.2028 | |
| 24 | S | A | -1.5883 | |
| 25 | D | A | -3.5089 | |
| 26 | K | A | -3.5548 | |
| 27 | S | A | -2.9408 | |
| 28 | R | A | -4.0808 | |
| 29 | E | A | -3.7348 | |
| 30 | A | A | -2.1859 | |
| 31 | K | A | -2.1564 | |
| 32 | V | A | -0.2118 | |
| 33 | K | A | -1.8764 | |
| 34 | G | A | -2.2524 | |
| 35 | K | A | -2.9674 | |
| 36 | P | A | -2.2725 | |
| 37 | R | A | -2.5244 | |
| 38 | T | A | -1.4606 | |
| 39 | A | A | -0.8323 | |
| 40 | P | A | -0.9572 | |
| 41 | R | A | -1.4779 | |
| 42 | L | A | 0.3400 | |
| 43 | P | A | -0.3216 | |
| 44 | K | A | -0.8217 | |
| 45 | Y | A | 0.9666 | |
| 46 | S | A | 0.1647 | |
| 47 | A | A | 0.4879 | |
| 48 | G | A | 0.8472 | |
| 49 | L | A | 1.3954 | |
| 50 | E | A | -0.6581 | |
| 51 | L | A | 0.5718 | |
| 52 | L | A | 1.0703 | |
| 53 | S | A | -0.7358 | |
| 54 | R | A | -1.6753 | |
| 55 | Y | A | 0.0278 | |
| 56 | E | A | -1.6879 | |
| 57 | D | A | -2.0595 | |
| 58 | A | A | -0.6264 | |
| 59 | W | A | -0.0762 | |
| 60 | A | A | -1.1426 | |
| 61 | A | A | -1.0786 | |
| 62 | L | A | -0.5775 | |
| 63 | H | A | -2.1967 | |
| 64 | R | A | -3.4814 | |
| 65 | R | A | -3.5087 | |
| 66 | A | A | -2.6512 | |
| 67 | K | A | -3.9901 | |
| 68 | E | A | -4.1073 | |
| 69 | C | A | -2.1637 | |
| 70 | A | A | -2.1137 | |
| 71 | D | A | -2.7426 | |
| 72 | A | A | -1.1311 | |
| 73 | G | A | -1.4861 | |
| 74 | E | A | -1.9903 | |
| 75 | L | A | 0.4776 | |
| 76 | V | A | 0.9067 | |
| 77 | D | A | -0.6826 | |
| 78 | S | A | 0.1850 | |
| 79 | E | A | 0.1829 | |
| 80 | V | A | 2.0430 | |
| 81 | V | A | 2.6226 | |
| 82 | M | A | 2.0017 | |
| 83 | L | A | 1.2842 | |
| 84 | S | A | 0.7297 | |
| 85 | A | A | -0.2268 | |
| 86 | H | A | -0.6484 | |
| 87 | W | A | -1.0885 | |
| 88 | E | A | -3.1147 | |
| 89 | K | A | -3.4465 | |
| 90 | K | A | -3.2580 | |
| 91 | R | A | -3.3774 | |
| 92 | T | A | -2.6814 | |
| 93 | S | A | -1.8704 | |
| 94 | L | A | -1.0794 | |
| 95 | N | A | -2.3497 | |
| 96 | E | A | -2.3384 | |
| 97 | L | A | -0.3623 | |
| 98 | Q | A | -1.6564 | |
| 99 | G | A | -1.8162 | |
| 100 | Q | A | -1.4431 | |
| 101 | L | A | -0.7530 | |
| 102 | Q | A | -1.6620 | |
| 103 | Q | A | -1.1489 | |
| 104 | L | A | 0.2429 | |
| 105 | P | A | 0.1080 | |
| 106 | A | A | -0.1580 | |
| 107 | L | A | 0.8078 | |
| 108 | L | A | 0.9188 | |
| 109 | Q | A | -0.9760 | |
| 110 | D | A | -1.0616 | |
| 111 | L | A | 0.3207 | |
| 112 | E | A | -1.0225 | |
| 113 | S | A | -0.2794 | |
| 114 | L | A | 1.1831 | |
| 115 | M | A | 0.9539 | |
| 116 | A | A | 0.2752 | |
| 117 | S | A | 0.6617 | |
| 118 | L | A | 1.2084 | |
| 119 | A | A | 0.3722 | |
| 120 | H | A | -0.2185 | |
| 121 | L | A | 0.1928 | |
| 122 | E | A | -1.2755 | |
| 123 | T | A | -1.3153 | |
| 124 | S | A | -0.7664 | |
| 125 | F | A | -0.3794 | |
| 126 | E | A | -2.7141 | |
| 127 | E | A | -2.7176 | |
| 128 | V | A | -0.8561 | |
| 129 | E | A | -2.0568 | |
| 130 | N | A | -2.4349 | |
| 131 | H | A | -1.6974 | |
| 132 | L | A | -0.4010 | |
| 133 | L | A | -0.0084 | |
| 134 | H | A | -1.0252 | |
| 135 | L | A | -0.2257 | |
| 136 | E | A | -1.5788 | |
| 137 | D | A | -2.1201 | |
| 138 | L | A | -0.3486 | |
| 139 | C | A | -0.5539 | |
| 140 | G | A | -1.7773 | |
| 141 | Q | A | -2.0686 | |
| 142 | C | A | -1.9698 | |
| 143 | E | A | -2.9790 | |
| 144 | L | A | -1.8796 | |
| 145 | E | A | -3.9936 | |
| 146 | R | A | -4.4947 | |
| 147 | H | A | -4.0597 | |
| 148 | K | A | -4.4246 | |
| 149 | Q | A | -4.1786 | |
| 150 | A | A | -3.3635 | |
| 151 | Q | A | -3.6605 | |
| 152 | A | A | -2.7816 | |
| 153 | Q | A | -3.0628 | |
| 154 | H | A | -2.5652 | |
| 155 | L | A | -1.5390 | |
| 156 | E | A | -2.9043 | |
| 157 | S | A | -2.1950 | |
| 158 | Y | A | -1.2047 | |
| 159 | K | A | -2.9849 | |
| 160 | K | A | -3.8359 | |
| 161 | S | A | -3.0305 | |
| 162 | K | A | -3.6329 | |
| 163 | R | A | -4.1979 | |
| 164 | K | A | -4.2592 | |
| 165 | E | A | -3.2787 | |
| 166 | L | A | -2.0480 | |
| 167 | E | A | -3.1629 | |
| 168 | A | A | -1.9443 | |
| 169 | F | A | -0.4464 | |
| 170 | K | A | -2.2902 | |
| 171 | A | A | -2.1206 | |
| 172 | E | A | -2.4198 | |
| 173 | L | A | -1.7561 | |
| 174 | D | A | -3.1718 | |
| 175 | T | A | -2.9078 | |
| 176 | E | A | -3.7323 | |
| 177 | H | A | -3.1564 | |
| 178 | T | A | -2.2292 | |
| 179 | Q | A | -2.7134 | |
| 180 | K | A | -2.8383 | |
| 181 | A | A | -1.4025 | |
| 182 | L | A | -0.8125 | |
| 183 | E | A | -1.6351 | |
| 184 | M | A | -0.7665 | |
| 185 | E | A | -2.2327 | |
| 186 | H | A | -1.8071 | |
| 187 | T | A | -1.1565 | |
| 188 | Q | A | -1.4698 | |
| 189 | Q | A | -2.0253 | |
| 190 | L | A | -1.2253 | |
| 191 | K | A | -2.5241 | |
| 192 | L | A | -1.6813 | |
| 193 | K | A | -2.6453 | |
| 194 | E | A | -3.3248 | |
| 195 | R | A | -3.0572 | |
| 196 | Q | A | -3.0424 | |
| 197 | K | A | -3.3313 | |
| 198 | F | A | -1.0102 | |
| 199 | F | A | -1.0650 | |
| 200 | E | A | -2.8375 | |
| 201 | E | A | -2.7293 | |
| 202 | A | A | -1.1593 | |
| 203 | F | A | -0.3969 | |
| 204 | Q | A | -2.0490 | |
| 205 | Q | A | -2.4381 | |
| 206 | D | A | -1.2516 | |
| 207 | M | A | -0.4647 | |
| 208 | E | A | -1.4584 | |
| 209 | Q | A | -0.8726 | |
| 210 | Y | A | 0.7275 | |
| 211 | L | A | 1.1738 | |
| 212 | S | A | 0.2658 | |
| 213 | T | A | 0.4309 | |
| 214 | G | A | 0.7370 | |
| 215 | Y | A | 1.7347 | |
| 216 | L | A | 1.1621 | |
| 217 | Q | A | -0.5882 | |
| 218 | I | A | 0.4028 | |
| 219 | A | A | -1.1926 | |
| 220 | E | A | -3.1659 | |
| 221 | R | A | -3.8244 | |
| 222 | R | A | -3.8285 | |
| 223 | E | A | -3.5450 | |
| 224 | P | A | -1.6646 | |
| 225 | M | A | -0.4172 | |
| 226 | G | A | -0.4120 | |
| 227 | S | A | 0.0796 | |
| 228 | M | A | 0.8554 | |
| 229 | S | A | -0.0849 | |
| 230 | S | A | 0.0389 | |
| 231 | M | A | 0.3911 | |
| 232 | E | A | -0.8344 | |
| 233 | V | A | 1.2734 | |
| 234 | N | A | -0.2042 | |
| 235 | V | A | 0.8803 | |
| 236 | D | A | -1.1080 | |
| 237 | V | A | 0.4319 | |
| 238 | L | A | 0.9732 | |
| 239 | E | A | -1.5374 | |
| 240 | Q | A | -1.3565 | |
| 241 | M | A | 0.3824 | |
| 242 | D | A | -0.8803 | |
| 243 | L | A | 1.0923 | |
| 244 | M | A | 0.8284 | |
| 245 | D | A | -0.8604 | |
| 246 | I | A | 0.9186 | |
| 247 | S | A | -0.9807 | |
| 248 | D | A | -2.7171 | |
| 249 | Q | A | -2.5915 | |
| 250 | E | A | -2.3999 | |
| 251 | A | A | -0.2237 | |
| 252 | L | A | 0.6558 | |
| 253 | D | A | -0.6165 | |
| 254 | V | A | 1.6186 | |
| 255 | F | A | 2.6883 | |
| 256 | L | A | 1.9657 | |
| 257 | N | A | -0.1836 | |
| 258 | S | A | -0.0469 | |
| 259 | G | A | -0.8285 | |
| 260 | G | A | -2.2361 | |
| 261 | E | A | -3.1690 | |
| 262 | D | A | -2.6961 | |
| 263 | N | A | -1.0717 | |
| 264 | I | A | 1.6099 | |
| 265 | V | A | 2.6162 | |
| 266 | M | A | 2.1363 | |
| 267 | S | A | 0.9551 | |
| 268 | P | A | 0.2748 | |
| 269 | G | A | -0.0736 | |
| 270 | V | A | 0.8010 | |
| 271 | E | A | -0.9355 | |
| 272 | M | A | -0.4011 | |
| 273 | E | A | -2.0639 | |
| 274 | S | A | -1.5968 | |
| 275 | N | A | -2.2098 | |
| 276 | P | A | -1.8920 | |
| 277 | N | A | -2.5247 | |
| 278 | Q | A | -2.9165 | |
| 279 | N | A | -2.8901 | |
| 280 | E | A | -2.1499 | |
| 281 | M | A | 0.0059 | |
| 282 | S | A | 0.3481 | |
| 283 | L | A | 1.3905 | |
| 284 | Q | A | 0.5040 | |
| 285 | I | A | 1.5970 | |
| 286 | P | A | 0.4037 | |
| 287 | S | A | -0.1561 | |
| 288 | P | A | -0.7223 | |
| 289 | S | A | -1.3392 | |
| 290 | E | A | -2.0726 | |
| 291 | S | A | -1.2265 | |
| 292 | A | A | -0.8537 | |
| 293 | S | A | -0.8499 | |
| 294 | Q | A | -1.4628 | |
| 295 | P | A | -0.9979 | |
| 296 | P | A | -0.6583 | |
| 297 | A | A | -0.2903 | |
| 298 | S | A | -0.3953 | |
| 299 | P | A | -0.4352 | |
| 300 | S | A | -0.2021 | |
| 301 | A | A | 0.2523 | |
| 302 | C | A | 0.3091 | |
| 303 | T | A | -0.4567 | |
| 304 | D | A | -1.3488 | |
| 305 | L | A | -0.2696 | |
| 306 | D | A | -1.5371 | |
| 307 | T | A | -1.1330 | |
| 308 | A | A | -1.2797 | |
| 309 | D | A | -1.7957 | |
| 310 | A | A | -0.7063 | |
| 311 | P | A | 0.5823 | |
| 312 | L | A | 2.0934 | |
| 313 | I | A | 1.8706 | |
| 314 | Q | A | -0.6272 | |
| 315 | S | A | -1.6016 | |
| 316 | D | A | -3.2556 | |
| 317 | E | A | -4.1613 | |
| 318 | E | A | -3.6674 | |
| 319 | E | A | -2.3720 | |
| 320 | V | A | 0.1149 | |
| 321 | Q | A | -0.5858 | |
| 322 | V | A | 0.5380 | |
| 323 | D | A | -1.0535 | |
| 324 | T | A | -0.2047 | |
| 325 | A | A | 0.9028 | |
| 326 | L | A | 2.5787 | |
| 327 | V | A | 2.8066 | |
| 328 | T | A | 1.7096 | |
| 329 | L | A | 1.6596 | |
| 330 | H | A | -0.4934 | |
| 331 | T | A | -1.4758 | |
| 332 | D | A | -3.3923 | |
| 333 | R | A | -3.6786 | |
| 334 | K | A | -3.0961 | |
| 335 | S | A | -1.8515 | |
| 336 | T | A | -0.7668 | |
| 337 | P | A | -0.2296 | |
| 338 | G | A | 0.1929 | |
| 339 | V | A | 0.7890 | |
| 340 | S | A | -0.6597 | |
| 341 | D | A | -2.4789 | |
| 342 | D | A | -3.1256 | |
| 343 | S | A | -2.6219 | |
| 344 | D | A | -2.7122 | |
| 345 | Q | A | -2.1582 | |
| 346 | C | A | -1.2150 | |
| 347 | D | A | -1.8267 | |
| 348 | S | A | -1.3585 | |
| 349 | T | A | -1.5953 | |
| 350 | Q | A | -1.7373 | |
| 351 | D | A | -1.3489 | |
| 352 | I | A | 0.8393 |
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 | -0.4598 | 5.8772 | View | CSV | PDB |
| 4.5 | -0.642 | 5.7253 | View | CSV | PDB |
| 5.0 | -0.8763 | 5.5421 | View | CSV | PDB |
| 5.5 | -1.1215 | 5.3457 | View | CSV | PDB |
| 6.0 | -1.3412 | 5.1491 | View | CSV | PDB |
| 6.5 | -1.5092 | 4.9635 | View | CSV | PDB |
| 7.0 | -1.6134 | 4.797 | View | CSV | PDB |
| 7.5 | -1.6638 | 4.6489 | View | CSV | PDB |
| 8.0 | -1.6814 | 4.516 | View | CSV | PDB |
| 8.5 | -1.6771 | 4.4034 | View | CSV | PDB |
| 9.0 | -1.6497 | 4.324 | 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