| Chain sequence(s) |
A: EIAVLLRDPTVEEIWIDKSATLVCEVLSTVSAGVVVSWMVNGKVRNEGVQMEPTKMSGNQTYLTISRLTSSVEEWQSGVEYTCSAKQDQSSTPVVKRTRKARGQPREPQVYTLPPSREEMTKNQVSLSCAVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLVSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGHHHHHH
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] (00:00:00)
[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 all 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 (00:05:47)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/4c2ff1befe0f018/tmp/folded.pdb (00:05:47)
[INFO] Main: Simulation completed successfully. (00:08:45)
|
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 | -2.0996 | |
| 2 | I | A | 0.0000 | |
| 3 | A | A | 0.0562 | |
| 4 | V | A | 0.0000 | |
| 5 | L | A | 0.4601 | |
| 6 | L | A | -0.6663 | |
| 7 | R | A | -1.4584 | |
| 8 | D | A | -1.5032 | |
| 9 | P | A | 0.0000 | |
| 10 | T | A | -0.9420 | |
| 11 | V | A | -0.9708 | |
| 12 | E | A | -1.8317 | |
| 13 | E | A | -1.5002 | |
| 14 | I | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | I | A | 0.0311 | |
| 17 | D | A | -2.0406 | |
| 18 | K | A | -2.4142 | |
| 19 | S | A | -1.6075 | |
| 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 | -0.3818 | |
| 26 | V | A | 0.0000 | |
| 27 | L | A | 0.3075 | |
| 28 | S | A | 0.0000 | |
| 29 | T | A | -0.4547 | |
| 30 | V | A | 0.1297 | |
| 31 | S | A | -0.0084 | |
| 32 | A | A | -0.1747 | |
| 33 | G | A | -0.5792 | |
| 34 | V | A | 0.0173 | |
| 35 | V | A | 0.4350 | |
| 36 | V | A | 0.5435 | |
| 37 | S | A | 0.4034 | |
| 38 | W | A | 0.0000 | |
| 39 | M | A | -0.7338 | |
| 40 | V | A | 0.0000 | |
| 41 | N | A | -1.9433 | |
| 42 | G | A | -1.5178 | |
| 43 | K | A | -1.6487 | |
| 44 | V | A | 0.0348 | |
| 45 | R | A | -1.1986 | |
| 46 | N | A | -2.0717 | |
| 47 | E | A | -2.3981 | |
| 48 | G | A | -1.5976 | |
| 49 | V | A | -1.0966 | |
| 50 | Q | A | -1.2036 | |
| 51 | M | A | -0.2840 | |
| 52 | E | A | -1.5902 | |
| 53 | P | A | -1.0035 | |
| 54 | T | A | -0.5951 | |
| 55 | K | A | -1.0386 | |
| 56 | M | A | -0.0408 | |
| 57 | S | A | -0.5523 | |
| 58 | G | A | -1.2656 | |
| 59 | N | A | -2.0044 | |
| 60 | Q | A | -1.7057 | |
| 61 | T | A | -0.9475 | |
| 62 | Y | A | 0.0138 | |
| 63 | L | A | -0.0657 | |
| 64 | T | A | 0.0000 | |
| 65 | I | A | -0.5185 | |
| 66 | S | A | 0.0000 | |
| 67 | R | A | -1.1208 | |
| 68 | L | A | 0.0000 | |
| 69 | T | A | -0.6093 | |
| 70 | S | A | 0.0000 | |
| 71 | S | A | -1.1144 | |
| 72 | V | A | -1.5860 | |
| 73 | E | A | -2.2588 | |
| 74 | E | A | -1.4159 | |
| 75 | W | A | 0.0000 | |
| 76 | Q | A | -1.2726 | |
| 77 | S | A | -1.1350 | |
| 78 | G | A | -1.5350 | |
| 79 | V | A | -1.1816 | |
| 80 | E | A | -1.9342 | |
| 81 | Y | A | 0.0000 | |
| 82 | T | A | 0.0000 | |
| 83 | C | A | 0.0000 | |
| 84 | S | A | 0.0000 | |
| 85 | A | A | 0.0000 | |
| 86 | K | A | -0.8821 | |
| 87 | Q | A | -1.1760 | |
| 88 | D | A | -1.8138 | |
| 89 | Q | A | -1.7969 | |
| 90 | S | A | -1.2456 | |
| 91 | S | A | -1.1264 | |
| 92 | T | A | -0.6543 | |
| 93 | P | A | -0.3622 | |
| 94 | V | A | 0.3118 | |
| 95 | V | A | 0.2230 | |
| 96 | K | A | -1.1336 | |
| 97 | R | A | -2.3803 | |
| 98 | T | A | -1.9395 | |
| 99 | R | A | -2.1016 | |
| 100 | K | A | -1.4876 | |
| 101 | A | A | -1.5052 | |
| 102 | R | A | -2.5040 | |
| 103 | G | A | -2.2524 | |
| 104 | Q | A | -2.4516 | |
| 105 | P | A | -2.3145 | |
| 106 | R | A | -3.1248 | |
| 107 | E | A | -3.1598 | |
| 108 | P | A | 0.0000 | |
| 109 | Q | A | -1.3067 | |
| 110 | V | A | 0.0000 | |
| 111 | Y | A | 0.0000 | |
| 112 | T | A | -0.6913 | |
| 113 | L | A | 0.0000 | |
| 114 | P | A | -0.3305 | |
| 115 | P | A | 0.0000 | |
| 116 | S | A | 0.0000 | |
| 117 | R | A | -2.6830 | |
| 118 | E | A | -2.8606 | |
| 119 | E | A | 0.0000 | |
| 120 | M | A | -1.8739 | |
| 121 | T | A | -1.6042 | |
| 122 | K | A | -2.1664 | |
| 123 | N | A | -2.4317 | |
| 124 | Q | A | -2.1686 | |
| 125 | V | A | 0.0000 | |
| 126 | S | A | 0.0000 | |
| 127 | L | A | 0.0000 | |
| 128 | S | A | 0.0000 | |
| 129 | C | A | 0.0000 | |
| 130 | A | A | 0.0000 | |
| 131 | V | A | 0.0000 | |
| 132 | K | A | -0.5764 | |
| 133 | G | A | -1.2183 | |
| 134 | F | A | 0.0000 | |
| 135 | Y | A | -1.3891 | |
| 136 | P | A | 0.0000 | |
| 137 | S | A | -0.0452 | |
| 138 | D | A | -0.5122 | |
| 139 | I | A | 0.0000 | |
| 140 | A | A | -0.3580 | |
| 141 | V | A | 0.0000 | |
| 142 | E | A | -2.2504 | |
| 143 | W | A | 0.0000 | |
| 144 | E | A | -1.9640 | |
| 145 | S | A | 0.0000 | |
| 146 | N | A | -1.8918 | |
| 147 | G | A | -1.7634 | |
| 148 | Q | A | -2.2685 | |
| 149 | P | A | -2.1177 | |
| 150 | E | A | -2.0073 | |
| 151 | N | A | -2.2415 | |
| 152 | N | A | -1.4106 | |
| 153 | Y | A | -1.2325 | |
| 154 | K | A | -1.0103 | |
| 155 | T | A | -0.4691 | |
| 156 | T | A | 0.0000 | |
| 157 | P | A | -0.1112 | |
| 158 | P | A | 0.2311 | |
| 159 | V | A | 0.6394 | |
| 160 | L | A | 0.9861 | |
| 161 | D | A | -0.3985 | |
| 162 | S | A | -1.0962 | |
| 163 | D | A | -1.8682 | |
| 164 | G | A | -0.8875 | |
| 165 | S | A | 0.0000 | |
| 166 | F | A | 0.1512 | |
| 167 | F | A | 0.0000 | |
| 168 | L | A | 0.0000 | |
| 169 | V | A | 0.0000 | |
| 170 | S | A | 0.0000 | |
| 171 | K | A | 0.0000 | |
| 172 | L | A | 0.0000 | |
| 173 | T | A | -0.8856 | |
| 174 | V | A | 0.0000 | |
| 175 | D | A | -2.4165 | |
| 176 | K | A | -2.4923 | |
| 177 | S | A | -2.2004 | |
| 178 | R | A | -2.0286 | |
| 179 | W | A | 0.0000 | |
| 180 | Q | A | -2.3957 | |
| 181 | Q | A | -2.2016 | |
| 182 | G | A | -1.3397 | |
| 183 | N | A | -0.9956 | |
| 184 | V | A | -0.0250 | |
| 185 | F | A | 0.0000 | |
| 186 | S | A | 0.0000 | |
| 187 | C | A | 0.0000 | |
| 188 | S | A | -0.8916 | |
| 189 | V | A | 0.0000 | |
| 190 | M | A | -0.2506 | |
| 191 | H | A | 0.0000 | |
| 192 | E | A | -1.2852 | |
| 193 | A | A | -1.8683 | |
| 194 | L | A | -1.6335 | |
| 195 | H | A | -1.8210 | |
| 196 | N | A | -1.7833 | |
| 197 | H | A | -1.3714 | |
| 198 | Y | A | -0.2894 | |
| 199 | T | A | -0.5082 | |
| 200 | Q | A | -0.9046 | |
| 201 | K | A | -0.9057 | |
| 202 | S | A | -0.4644 | |
| 203 | L | A | 0.0000 | |
| 204 | S | A | -0.2678 | |
| 205 | L | A | -0.4488 | |
| 206 | S | A | -0.6498 | |
| 207 | P | A | -1.3370 | |
| 208 | G | A | -1.7111 | |
| 209 | K | A | -2.6963 | |
| 210 | G | A | -2.4514 | |
| 211 | H | A | -2.7406 | |
| 212 | H | A | -2.8685 | |
| 213 | H | A | -2.8407 | |
| 214 | H | A | -2.7571 | |
| 215 | H | A | -2.4458 | |
| 216 | H | A | -1.9430 | |
| 1 | E | B | -1.9794 | |
| 2 | L | B | -0.8977 | |
| 3 | L | B | -0.8073 | |
| 4 | G | B | -1.1899 | |
| 5 | G | B | -0.6178 | |
| 6 | P | B | 0.0000 | |
| 7 | S | B | 0.0456 | |
| 8 | V | B | 0.0000 | |
| 9 | F | B | 1.1962 | |
| 10 | L | B | 0.8987 | |
| 11 | F | B | 1.2017 | |
| 12 | P | B | -0.1200 | |
| 13 | P | B | 0.0000 | |
| 14 | K | B | -1.8980 | |
| 15 | P | B | -1.3772 | |
| 16 | K | B | -1.1489 | |
| 17 | D | B | -1.0401 | |
| 18 | T | B | 0.0000 | |
| 19 | L | B | 0.0000 | |
| 20 | M | B | 0.4235 | |
| 21 | I | B | 1.5619 | |
| 22 | S | B | 0.3102 | |
| 23 | R | B | -0.6245 | |
| 24 | T | B | -0.5163 | |
| 25 | P | B | 0.0000 | |
| 26 | E | B | -0.9410 | |
| 27 | V | B | 0.0000 | |
| 28 | T | B | 0.3012 | |
| 29 | C | B | 0.0000 | |
| 30 | V | B | 0.0000 | |
| 31 | V | B | 0.0000 | |
| 32 | V | B | -0.4148 | |
| 33 | D | B | -0.9957 | |
| 34 | V | B | 0.0000 | |
| 35 | S | B | -2.3090 | |
| 36 | H | B | -2.5788 | |
| 37 | E | B | -2.9543 | |
| 38 | D | B | -2.5704 | |
| 39 | P | B | -2.6538 | |
| 40 | E | B | -3.0827 | |
| 41 | V | B | -1.9947 | |
| 42 | K | B | -2.2358 | |
| 43 | F | B | -1.1985 | |
| 44 | N | B | -1.1800 | |
| 45 | W | B | 0.0000 | |
| 46 | Y | B | -0.6425 | |
| 47 | V | B | -0.8690 | |
| 48 | D | B | -2.1564 | |
| 49 | G | B | -0.8952 | |
| 50 | V | B | 0.5649 | |
| 51 | E | B | -0.6917 | |
| 52 | V | B | -0.5851 | |
| 53 | H | B | -1.8854 | |
| 54 | N | B | -2.1814 | |
| 55 | A | B | -1.9068 | |
| 56 | K | B | -2.4885 | |
| 57 | T | B | -2.0133 | |
| 58 | K | B | -2.5502 | |
| 59 | P | B | -2.4497 | |
| 60 | R | B | -3.4888 | |
| 61 | E | B | -3.7256 | |
| 62 | E | B | -3.3883 | |
| 63 | Q | B | -1.5867 | |
| 64 | Y | B | 0.1523 | |
| 65 | N | B | -0.7448 | |
| 66 | S | B | -0.9310 | |
| 67 | T | B | 0.0000 | |
| 68 | Y | B | 0.0000 | |
| 69 | R | B | -2.5009 | |
| 70 | V | B | 0.0000 | |
| 71 | V | B | -0.9953 | |
| 72 | S | B | 0.0000 | |
| 73 | V | B | 0.0000 | |
| 74 | L | B | 0.0000 | |
| 75 | T | B | -0.6815 | |
| 76 | V | B | 0.0000 | |
| 77 | L | B | 0.3513 | |
| 78 | H | B | 0.0000 | |
| 79 | Q | B | -1.1990 | |
| 80 | D | B | -1.5598 | |
| 81 | W | B | 0.0000 | |
| 82 | L | B | -1.0217 | |
| 83 | N | B | -2.1202 | |
| 84 | G | B | -2.1481 | |
| 85 | K | B | -2.2397 | |
| 86 | E | B | -2.1307 | |
| 87 | Y | B | 0.0000 | |
| 88 | K | B | -1.6085 | |
| 89 | C | B | 0.0000 | |
| 90 | K | B | -1.6047 | |
| 91 | V | B | 0.0000 | |
| 92 | S | B | -1.4982 | |
| 93 | N | B | 0.0000 | |
| 94 | K | B | -2.5434 | |
| 95 | A | B | -1.3721 | |
| 96 | L | B | -0.6231 | |
| 97 | P | B | -0.5262 | |
| 98 | A | B | -0.4548 | |
| 99 | P | B | -1.0037 | |
| 100 | I | B | -0.7020 | |
| 101 | E | B | -2.0704 | |
| 102 | K | B | -1.2465 | |
| 103 | T | B | -1.0313 | |
| 104 | I | B | -0.2109 | |
| 105 | S | B | -1.1625 | |
| 106 | K | B | -1.3019 | |
| 107 | A | B | -1.1869 | |
| 108 | K | B | -2.3551 | |
| 109 | G | B | -2.0046 | |
| 110 | Q | B | -2.1731 | |
| 111 | P | B | -1.8664 | |
| 112 | R | B | -2.2681 | |
| 113 | E | B | -2.7583 | |
| 114 | P | B | 0.0000 | |
| 115 | Q | B | -1.3764 | |
| 116 | V | B | 0.0000 | |
| 117 | Y | B | 0.0000 | |
| 118 | T | B | -0.7534 | |
| 119 | L | B | 0.0000 | |
| 120 | P | B | -0.3538 | |
| 121 | P | B | -0.8185 | |
| 122 | S | B | 0.0000 | |
| 123 | R | B | -2.5598 | |
| 124 | E | B | -2.5835 | |
| 125 | E | B | 0.0000 | |
| 126 | M | B | -1.7844 | |
| 127 | T | B | -1.5546 | |
| 128 | K | B | -2.1916 | |
| 129 | N | B | -2.4646 | |
| 130 | Q | B | -2.1939 | |
| 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 | -0.5187 | |
| 139 | G | B | -1.0325 | |
| 140 | F | B | 0.0000 | |
| 141 | Y | B | -1.0687 | |
| 142 | P | B | 0.0000 | |
| 143 | S | B | -0.1737 | |
| 144 | D | B | -1.1184 | |
| 145 | I | B | 0.0000 | |
| 146 | A | B | -0.6436 | |
| 147 | V | B | 0.0000 | |
| 148 | E | B | -1.0925 | |
| 149 | W | B | 0.0000 | |
| 150 | E | B | -1.6264 | |
| 151 | S | B | 0.0000 | |
| 152 | N | B | -1.8685 | |
| 153 | G | B | -1.7366 | |
| 154 | Q | B | -2.2208 | |
| 155 | P | B | -1.8327 | |
| 156 | E | B | 0.0000 | |
| 157 | N | B | -1.9879 | |
| 158 | N | B | -1.4001 | |
| 159 | Y | B | -0.9834 | |
| 160 | K | B | -0.7836 | |
| 161 | T | B | -0.2631 | |
| 162 | T | B | 0.0000 | |
| 163 | P | B | -0.1224 | |
| 164 | P | B | 0.2003 | |
| 165 | V | B | 0.6666 | |
| 166 | L | B | 1.0693 | |
| 167 | D | B | -0.3582 | |
| 168 | S | B | -1.0651 | |
| 169 | D | B | -1.8231 | |
| 170 | G | B | -0.7499 | |
| 171 | S | B | 0.0000 | |
| 172 | F | B | 0.2649 | |
| 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 | -0.8479 | |
| 180 | V | B | 0.0000 | |
| 181 | D | B | -2.4246 | |
| 182 | K | B | -2.4996 | |
| 183 | S | B | -2.1895 | |
| 184 | R | B | -1.9821 | |
| 185 | W | B | 0.0000 | |
| 186 | Q | B | -2.3508 | |
| 187 | Q | B | -2.1656 | |
| 188 | G | B | -1.2825 | |
| 189 | N | B | -0.9608 | |
| 190 | V | B | 0.0158 | |
| 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 | -1.1847 | |
| 199 | A | B | -1.6430 | |
| 200 | L | B | 0.0000 | |
| 201 | H | B | -1.8348 | |
| 202 | N | B | -1.7107 | |
| 203 | H | B | -1.2491 | |
| 204 | Y | B | -0.4214 | |
| 205 | T | B | 0.0000 | |
| 206 | Q | B | -0.8421 | |
| 207 | K | B | -0.9168 | |
| 208 | S | B | -0.4662 | |
| 209 | L | B | 0.0000 | |
| 210 | S | B | -0.2028 | |
| 211 | L | B | -0.3157 | |
| 212 | S | B | -0.5738 | |
| 213 | P | B | -1.2238 | |
| 214 | G | B | -1.4061 | |
| 215 | K | B | -2.0305 |
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 | -0.8232 | 3.6305 | View | CSV | PDB |
| 4.5 | -0.8842 | 3.6241 | View | CSV | PDB |
| 5.0 | -0.9576 | 3.6214 | View | CSV | PDB |
| 5.5 | -1.0273 | 3.632 | View | CSV | PDB |
| 6.0 | -1.0761 | 3.6596 | View | CSV | PDB |
| 6.5 | -1.0923 | 3.704 | View | CSV | PDB |
| 7.0 | -1.0791 | 3.7638 | View | CSV | PDB |
| 7.5 | -1.0498 | 3.8347 | View | CSV | PDB |
| 8.0 | -1.0132 | 3.9106 | View | CSV | PDB |
| 8.5 | -0.9715 | 3.9874 | View | CSV | PDB |
| 9.0 | -0.9248 | 4.0612 | 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