| Chain sequence(s) |
A: EIAVLLRDPTVEEIWIDKSATLVCEVLSTVSAGVVVSWMVNGKVRNEGVQMEPTKMSGNQYLTISRLTSSVEEWQSGVEYTCSAKQDQSSTPVVKRTRKARGQPREPQVYTLPPSREEMTKNQVSLSCAVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLVSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGHHHHHH
B: ELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLWCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK input PDB |
| Selected Chain(s) | A,B |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[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 (00:04:30)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/7b2e988ef4e47c/tmp/folded.pdb (00:04:30)
[INFO] Main: Simulation completed successfully. (00:06:14)
|
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 | E | A | -1.6490 | |
| 2 | I | A | -0.4998 | |
| 3 | A | A | 0.0910 | |
| 4 | V | A | 0.0000 | |
| 5 | L | A | 0.7575 | |
| 6 | L | A | -0.4639 | |
| 7 | R | A | -1.3453 | |
| 8 | D | A | -1.3350 | |
| 9 | P | A | 0.0000 | |
| 10 | T | A | -0.9514 | |
| 11 | V | A | 0.0000 | |
| 12 | E | A | -1.4839 | |
| 13 | E | A | -1.2955 | |
| 14 | I | A | 0.0000 | |
| 15 | W | A | -0.6493 | |
| 16 | I | A | 0.2206 | |
| 17 | D | A | -1.9325 | |
| 18 | K | A | -2.4176 | |
| 19 | S | A | -1.6699 | |
| 20 | A | A | 0.0000 | |
| 21 | T | A | 0.0000 | |
| 22 | L | A | 0.0000 | |
| 23 | V | A | 0.0000 | |
| 24 | C | A | 0.0000 | |
| 25 | E | A | -0.2274 | |
| 26 | V | A | 0.0000 | |
| 27 | L | A | 0.1313 | |
| 28 | S | A | 0.0000 | |
| 29 | T | A | -0.3269 | |
| 30 | V | A | 0.4085 | |
| 31 | S | A | 0.2182 | |
| 32 | A | A | 0.0088 | |
| 33 | G | A | -0.7410 | |
| 34 | V | A | 0.0355 | |
| 35 | V | A | 0.5878 | |
| 36 | V | A | 0.6385 | |
| 37 | S | A | 0.4285 | |
| 38 | W | A | 0.0000 | |
| 39 | M | A | -0.7574 | |
| 40 | V | A | 0.0000 | |
| 41 | N | A | -2.0334 | |
| 42 | G | A | -1.5566 | |
| 43 | K | A | -1.6671 | |
| 44 | V | A | 0.0395 | |
| 45 | R | A | -1.2179 | |
| 46 | N | A | -2.1462 | |
| 47 | E | A | -2.5294 | |
| 48 | G | A | -1.8728 | |
| 49 | V | A | -1.3604 | |
| 50 | Q | A | -1.6373 | |
| 51 | M | A | -0.3640 | |
| 52 | E | A | -1.2348 | |
| 53 | P | A | -0.9341 | |
| 54 | T | A | -0.5266 | |
| 55 | K | A | -1.0655 | |
| 56 | M | A | -0.0129 | |
| 57 | S | A | -0.5511 | |
| 58 | G | A | -1.1248 | |
| 59 | N | A | -1.4015 | |
| 60 | Q | A | -0.8876 | |
| 61 | Y | A | -0.0064 | |
| 62 | L | A | -0.2490 | |
| 63 | T | A | 0.0000 | |
| 64 | I | A | -0.4259 | |
| 65 | S | A | 0.0000 | |
| 66 | R | A | -1.2471 | |
| 67 | L | A | 0.0000 | |
| 68 | T | A | -0.7966 | |
| 69 | S | A | 0.0000 | |
| 70 | S | A | -1.3189 | |
| 71 | V | A | 0.0000 | |
| 72 | E | A | -2.4717 | |
| 73 | E | A | -1.7435 | |
| 74 | W | A | 0.0000 | |
| 75 | Q | A | -1.7875 | |
| 76 | S | A | -1.5103 | |
| 77 | G | A | -1.7116 | |
| 78 | V | A | -1.3969 | |
| 79 | E | A | -2.2896 | |
| 80 | Y | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | C | A | 0.0000 | |
| 83 | S | A | 0.0000 | |
| 84 | A | A | 0.0000 | |
| 85 | K | A | -1.0066 | |
| 86 | Q | A | -1.6589 | |
| 87 | D | A | -2.5221 | |
| 88 | Q | A | -2.3473 | |
| 89 | S | A | -1.7698 | |
| 90 | S | A | -1.0395 | |
| 91 | T | A | -0.5707 | |
| 92 | P | A | -0.2071 | |
| 93 | V | A | 0.1436 | |
| 94 | V | A | 0.0900 | |
| 95 | K | A | -1.1312 | |
| 96 | R | A | -2.3913 | |
| 97 | T | A | -2.0712 | |
| 98 | R | A | -2.3651 | |
| 99 | K | A | -1.7733 | |
| 100 | A | A | -1.7244 | |
| 101 | R | A | -2.6158 | |
| 102 | G | A | -2.0919 | |
| 103 | Q | A | -2.1675 | |
| 104 | P | A | -1.7770 | |
| 105 | R | A | -2.0016 | |
| 106 | E | A | -2.6432 | |
| 107 | P | A | 0.0000 | |
| 108 | Q | A | -1.3860 | |
| 109 | V | A | 0.0000 | |
| 110 | Y | A | 0.0000 | |
| 111 | T | A | -0.8258 | |
| 112 | L | A | 0.0000 | |
| 113 | P | A | -0.3877 | |
| 114 | P | A | -0.8432 | |
| 115 | S | A | 0.0000 | |
| 116 | R | A | -2.6466 | |
| 117 | E | A | -2.7682 | |
| 118 | E | A | 0.0000 | |
| 119 | M | A | -1.8153 | |
| 120 | T | A | -1.5606 | |
| 121 | K | A | -2.1017 | |
| 122 | N | A | -2.3696 | |
| 123 | Q | A | -2.1121 | |
| 124 | V | A | 0.0000 | |
| 125 | S | A | 0.0000 | |
| 126 | L | A | 0.0000 | |
| 127 | S | A | 0.0000 | |
| 128 | C | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | V | A | 0.0000 | |
| 131 | K | A | -0.5062 | |
| 132 | G | A | -0.9638 | |
| 133 | F | A | 0.0000 | |
| 134 | Y | A | -0.9710 | |
| 135 | P | A | -1.0834 | |
| 136 | S | A | -0.0442 | |
| 137 | D | A | -0.8218 | |
| 138 | I | A | -0.3515 | |
| 139 | A | A | 0.0000 | |
| 140 | V | A | 0.0000 | |
| 141 | E | A | -1.9906 | |
| 142 | W | A | 0.0000 | |
| 143 | E | A | -1.9090 | |
| 144 | S | A | 0.0000 | |
| 145 | N | A | -1.8617 | |
| 146 | G | A | -1.7554 | |
| 147 | Q | A | -2.2465 | |
| 148 | P | A | -2.0197 | |
| 149 | E | A | 0.0000 | |
| 150 | N | A | -2.2104 | |
| 151 | N | A | -1.5575 | |
| 152 | Y | A | -1.2626 | |
| 153 | K | A | -1.0514 | |
| 154 | T | A | -0.4430 | |
| 155 | T | A | 0.0000 | |
| 156 | P | A | -0.0968 | |
| 157 | P | A | 0.2438 | |
| 158 | V | A | 0.7084 | |
| 159 | L | A | 1.1209 | |
| 160 | D | A | -0.2751 | |
| 161 | S | A | -1.0103 | |
| 162 | D | A | -1.7771 | |
| 163 | G | A | -0.7060 | |
| 164 | S | A | 0.0000 | |
| 165 | F | A | 0.3438 | |
| 166 | F | A | 0.0000 | |
| 167 | L | A | 0.0000 | |
| 168 | V | A | 0.0000 | |
| 169 | S | A | 0.0000 | |
| 170 | K | A | 0.0000 | |
| 171 | L | A | 0.0000 | |
| 172 | T | A | -0.8676 | |
| 173 | V | A | 0.0000 | |
| 174 | D | A | -2.1742 | |
| 175 | K | A | -2.3826 | |
| 176 | S | A | -2.1077 | |
| 177 | R | A | -1.8935 | |
| 178 | W | A | 0.0000 | |
| 179 | Q | A | -2.3134 | |
| 180 | Q | A | -2.1386 | |
| 181 | G | A | -1.2267 | |
| 182 | N | A | -0.8328 | |
| 183 | V | A | 0.1041 | |
| 184 | F | A | 0.0000 | |
| 185 | S | A | 0.0000 | |
| 186 | C | A | 0.0000 | |
| 187 | S | A | 0.0000 | |
| 188 | V | A | 0.0000 | |
| 189 | M | A | -0.3859 | |
| 190 | H | A | 0.0000 | |
| 191 | E | A | -1.0285 | |
| 192 | A | A | -1.5317 | |
| 193 | L | A | 0.0000 | |
| 194 | H | A | -1.8397 | |
| 195 | N | A | -1.7070 | |
| 196 | H | A | -1.1975 | |
| 197 | Y | A | -0.3147 | |
| 198 | T | A | -0.6994 | |
| 199 | Q | A | -1.1836 | |
| 200 | K | A | -1.2806 | |
| 201 | S | A | -0.6423 | |
| 202 | L | A | 0.0000 | |
| 203 | S | A | -0.1765 | |
| 204 | L | A | -0.3285 | |
| 205 | S | A | -0.5862 | |
| 206 | P | A | -1.3028 | |
| 207 | G | A | -1.7015 | |
| 208 | K | A | -2.6932 | |
| 209 | G | A | -2.4552 | |
| 210 | H | A | -2.7351 | |
| 211 | H | A | -2.8674 | |
| 212 | H | A | -2.8279 | |
| 213 | H | A | -2.7534 | |
| 214 | H | A | -2.4307 | |
| 215 | H | A | -1.9404 | |
| 1 | E | B | -0.8929 | |
| 2 | L | B | 0.6297 | |
| 3 | L | B | 1.2442 | |
| 4 | G | B | 0.0325 | |
| 5 | G | B | -0.2484 | |
| 6 | P | B | 0.0000 | |
| 7 | S | B | -0.0374 | |
| 8 | V | B | 0.0000 | |
| 9 | F | B | 1.1839 | |
| 10 | L | B | 0.9478 | |
| 11 | F | B | 1.1643 | |
| 12 | P | B | -0.1098 | |
| 13 | P | B | 0.0000 | |
| 14 | K | B | -1.8974 | |
| 15 | P | B | -1.2914 | |
| 16 | K | B | -1.0487 | |
| 17 | D | B | 0.0000 | |
| 18 | T | B | 0.0000 | |
| 19 | L | B | 0.0000 | |
| 20 | M | B | 0.3549 | |
| 21 | I | B | 1.4294 | |
| 22 | S | B | 0.1215 | |
| 23 | R | B | -1.0371 | |
| 24 | T | B | -0.7287 | |
| 25 | P | B | 0.0000 | |
| 26 | E | B | -1.1191 | |
| 27 | V | B | 0.0000 | |
| 28 | T | B | 0.2900 | |
| 29 | C | B | 0.0000 | |
| 30 | V | B | 0.0000 | |
| 31 | V | B | 0.0000 | |
| 32 | V | B | -0.8133 | |
| 33 | D | B | -1.0559 | |
| 34 | V | B | 0.0000 | |
| 35 | S | B | -2.0003 | |
| 36 | H | B | -2.5737 | |
| 37 | E | B | -2.9526 | |
| 38 | D | B | -2.5600 | |
| 39 | P | B | -2.5516 | |
| 40 | E | B | -3.1270 | |
| 41 | V | B | -2.0582 | |
| 42 | K | B | -2.2320 | |
| 43 | F | B | -1.1157 | |
| 44 | N | B | -1.1070 | |
| 45 | W | B | 0.0000 | |
| 46 | Y | B | -0.6031 | |
| 47 | V | B | -0.8727 | |
| 48 | D | B | -2.0818 | |
| 49 | G | B | -0.8588 | |
| 50 | V | B | 0.5980 | |
| 51 | E | B | -0.6684 | |
| 52 | V | B | -0.5426 | |
| 53 | H | B | -1.8828 | |
| 54 | N | B | -2.1557 | |
| 55 | A | B | -1.8693 | |
| 56 | K | B | -2.4181 | |
| 57 | T | B | -1.9986 | |
| 58 | K | B | -2.5969 | |
| 59 | P | B | -2.5909 | |
| 60 | R | B | -3.7786 | |
| 61 | E | B | -3.8789 | |
| 62 | E | B | -3.4506 | |
| 63 | Q | B | -1.6248 | |
| 64 | Y | B | 0.1717 | |
| 65 | N | B | -0.7292 | |
| 66 | S | B | -1.0442 | |
| 67 | T | B | 0.0000 | |
| 68 | Y | B | 0.0000 | |
| 69 | R | B | -2.6599 | |
| 70 | V | B | 0.0000 | |
| 71 | V | B | -1.0059 | |
| 72 | S | B | 0.0000 | |
| 73 | V | B | -0.7984 | |
| 74 | L | B | 0.0000 | |
| 75 | T | B | -0.7285 | |
| 76 | V | B | 0.0000 | |
| 77 | L | B | 0.3041 | |
| 78 | H | B | -0.3411 | |
| 79 | Q | B | -1.3029 | |
| 80 | D | B | -1.5958 | |
| 81 | W | B | 0.0000 | |
| 82 | L | B | -1.0613 | |
| 83 | N | B | -2.1257 | |
| 84 | G | B | -2.0822 | |
| 85 | K | B | -2.1952 | |
| 86 | E | B | -2.0455 | |
| 87 | Y | B | 0.0000 | |
| 88 | K | B | -1.5054 | |
| 89 | C | B | 0.0000 | |
| 90 | K | B | -1.3939 | |
| 91 | V | B | 0.0000 | |
| 92 | S | B | -1.4450 | |
| 93 | N | B | 0.0000 | |
| 94 | K | B | -2.5687 | |
| 95 | A | B | -1.4827 | |
| 96 | L | B | -0.6645 | |
| 97 | P | B | -0.5151 | |
| 98 | A | B | -0.4228 | |
| 99 | P | B | -0.8643 | |
| 100 | I | B | -0.6052 | |
| 101 | E | B | -1.6752 | |
| 102 | K | B | -1.0589 | |
| 103 | T | B | -0.9043 | |
| 104 | I | B | -0.2072 | |
| 105 | S | B | -1.1189 | |
| 106 | K | B | -1.2931 | |
| 107 | A | B | -1.1911 | |
| 108 | K | B | -2.3411 | |
| 109 | G | B | -1.9878 | |
| 110 | Q | B | -2.1627 | |
| 111 | P | B | -1.8465 | |
| 112 | R | B | -2.2417 | |
| 113 | E | B | -2.7586 | |
| 114 | P | B | 0.0000 | |
| 115 | Q | B | -1.4321 | |
| 116 | V | B | 0.0000 | |
| 117 | Y | B | 0.0000 | |
| 118 | T | B | -0.7251 | |
| 119 | L | B | 0.0000 | |
| 120 | P | B | -0.3289 | |
| 121 | P | B | 0.0000 | |
| 122 | S | B | -1.5321 | |
| 123 | R | B | -2.6984 | |
| 124 | E | B | -2.8540 | |
| 125 | E | B | 0.0000 | |
| 126 | M | B | -1.8478 | |
| 127 | T | B | -1.5473 | |
| 128 | K | B | -2.0053 | |
| 129 | N | B | -2.3285 | |
| 130 | Q | B | -2.1200 | |
| 131 | V | B | 0.0000 | |
| 132 | S | B | 0.0000 | |
| 133 | L | B | 0.0000 | |
| 134 | W | B | 0.0000 | |
| 135 | C | B | 0.0000 | |
| 136 | L | B | 0.0000 | |
| 137 | V | B | 0.0000 | |
| 138 | K | B | -0.5511 | |
| 139 | G | B | -1.0556 | |
| 140 | F | B | 0.0000 | |
| 141 | Y | B | -1.0844 | |
| 142 | P | B | 0.0000 | |
| 143 | S | B | -0.2263 | |
| 144 | D | B | -1.1968 | |
| 145 | I | B | -0.6232 | |
| 146 | A | B | -0.5777 | |
| 147 | V | B | 0.0000 | |
| 148 | E | B | -1.2365 | |
| 149 | W | B | 0.0000 | |
| 150 | E | B | -1.7259 | |
| 151 | S | B | 0.0000 | |
| 152 | N | B | -1.8574 | |
| 153 | G | B | -1.7556 | |
| 154 | Q | B | -2.2721 | |
| 155 | P | B | -1.9436 | |
| 156 | E | B | -1.8390 | |
| 157 | N | B | -2.0663 | |
| 158 | N | B | -1.3857 | |
| 159 | Y | B | -0.9826 | |
| 160 | K | B | -0.7513 | |
| 161 | T | B | -0.2554 | |
| 162 | T | B | 0.0000 | |
| 163 | P | B | -0.1173 | |
| 164 | P | B | 0.1981 | |
| 165 | V | B | 0.6670 | |
| 166 | L | B | 1.0656 | |
| 167 | D | B | -0.3854 | |
| 168 | S | B | -1.1027 | |
| 169 | D | B | -1.8194 | |
| 170 | G | B | -0.7404 | |
| 171 | S | B | 0.0000 | |
| 172 | F | B | 0.2601 | |
| 173 | F | B | 0.0000 | |
| 174 | L | B | 0.0000 | |
| 175 | Y | B | 0.0000 | |
| 176 | S | B | 0.0000 | |
| 177 | K | B | 0.0000 | |
| 178 | L | B | 0.0000 | |
| 179 | T | B | -0.8156 | |
| 180 | V | B | 0.0000 | |
| 181 | D | B | -2.2156 | |
| 182 | K | B | -2.4009 | |
| 183 | S | B | -2.1540 | |
| 184 | R | B | -1.9867 | |
| 185 | W | B | 0.0000 | |
| 186 | Q | B | -2.3520 | |
| 187 | Q | B | -2.1403 | |
| 188 | G | B | -1.2459 | |
| 189 | N | B | -0.8382 | |
| 190 | V | B | 0.1333 | |
| 191 | F | B | 0.0000 | |
| 192 | S | B | 0.0000 | |
| 193 | C | B | 0.0000 | |
| 194 | S | B | 0.0000 | |
| 195 | V | B | 0.0000 | |
| 196 | M | B | 0.0000 | |
| 197 | H | B | 0.0000 | |
| 198 | E | B | -1.1556 | |
| 199 | A | B | -1.6270 | |
| 200 | L | B | 0.0000 | |
| 201 | H | B | -1.8342 | |
| 202 | N | B | -1.7072 | |
| 203 | H | B | -1.0147 | |
| 204 | Y | B | -0.4026 | |
| 205 | T | B | 0.0000 | |
| 206 | Q | B | -0.8566 | |
| 207 | K | B | -0.9374 | |
| 208 | S | B | -0.4644 | |
| 209 | L | B | 0.0000 | |
| 210 | S | B | -0.1921 | |
| 211 | L | B | -0.3803 | |
| 212 | S | B | -0.7140 | |
| 213 | P | B | -1.1138 | |
| 214 | G | B | -1.4220 | |
| 215 | K | B | -2.0291 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.791 | 3.6102 | View | CSV | PDB |
| 4.5 | -0.8491 | 3.5976 | View | CSV | PDB |
| 5.0 | -0.9196 | 3.5883 | View | CSV | PDB |
| 5.5 | -0.9866 | 3.5932 | View | CSV | PDB |
| 6.0 | -1.0335 | 3.6168 | View | CSV | PDB |
| 6.5 | -1.0491 | 3.6599 | View | CSV | PDB |
| 7.0 | -1.0364 | 3.7213 | View | CSV | PDB |
| 7.5 | -1.0076 | 3.7948 | View | CSV | PDB |
| 8.0 | -0.9714 | 3.8735 | View | CSV | PDB |
| 8.5 | -0.9305 | 3.953 | View | CSV | PDB |
| 9.0 | -0.885 | 4.0292 | 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