| 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] (00:00:00)
[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 (00:06:00)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/4b4fa0c6ba82d01/tmp/folded.pdb (00:06:00)
[INFO] Main: Simulation completed successfully. (00:09:16)
|
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 | -1.6114 | |
| 2 | I | A | -0.4378 | |
| 3 | A | A | 0.2134 | |
| 4 | V | A | 0.8000 | |
| 5 | L | A | 0.8521 | |
| 6 | L | A | -0.4092 | |
| 7 | R | A | -1.2731 | |
| 8 | D | A | -1.3950 | |
| 9 | P | A | 0.0000 | |
| 10 | T | A | -0.8442 | |
| 11 | V | A | 0.0000 | |
| 12 | E | A | -1.1588 | |
| 13 | E | A | -1.0945 | |
| 14 | I | A | 0.0000 | |
| 15 | W | A | -0.3273 | |
| 16 | I | A | 0.3987 | |
| 17 | D | A | -1.8128 | |
| 18 | K | A | -2.2500 | |
| 19 | S | A | -1.5302 | |
| 20 | A | A | 0.0000 | |
| 21 | T | A | -0.8708 | |
| 22 | L | A | 0.0000 | |
| 23 | V | A | 0.0000 | |
| 24 | C | A | 0.0000 | |
| 25 | E | A | -0.1449 | |
| 26 | V | A | 0.0000 | |
| 27 | L | A | 0.1761 | |
| 28 | S | A | 0.0000 | |
| 29 | T | A | -0.3425 | |
| 30 | V | A | 0.3723 | |
| 31 | S | A | 0.1528 | |
| 32 | A | A | 0.0652 | |
| 33 | G | A | -0.5372 | |
| 34 | V | A | 0.1460 | |
| 35 | V | A | 0.4973 | |
| 36 | V | A | 0.6257 | |
| 37 | S | A | 0.4003 | |
| 38 | W | A | 0.0000 | |
| 39 | M | A | -0.7846 | |
| 40 | V | A | 0.0000 | |
| 41 | N | A | -2.0944 | |
| 42 | G | A | -1.5803 | |
| 43 | K | A | -1.6913 | |
| 44 | V | A | 0.0160 | |
| 45 | R | A | -1.2684 | |
| 46 | N | A | -2.1967 | |
| 47 | E | A | -2.5821 | |
| 48 | G | A | -1.9281 | |
| 49 | V | A | -1.4148 | |
| 50 | Q | A | -1.5848 | |
| 51 | M | A | -0.2416 | |
| 52 | E | A | -1.0553 | |
| 53 | P | A | -0.8737 | |
| 54 | T | A | -0.5235 | |
| 55 | K | A | -1.1431 | |
| 56 | M | A | -0.0833 | |
| 57 | S | A | -0.5798 | |
| 58 | G | A | -1.1444 | |
| 59 | N | A | -1.4213 | |
| 60 | Q | A | -0.9150 | |
| 61 | Y | A | -0.0062 | |
| 62 | L | A | -0.2323 | |
| 63 | T | A | 0.0000 | |
| 64 | I | A | -0.3509 | |
| 65 | S | A | 0.0000 | |
| 66 | R | A | -1.0842 | |
| 67 | L | A | 0.0000 | |
| 68 | T | A | -0.7599 | |
| 69 | S | A | 0.0000 | |
| 70 | S | A | -1.2186 | |
| 71 | V | A | -1.6786 | |
| 72 | E | A | -2.3814 | |
| 73 | E | A | -1.6691 | |
| 74 | W | A | 0.0000 | |
| 75 | Q | A | -1.7356 | |
| 76 | S | A | -1.4997 | |
| 77 | G | A | -1.7404 | |
| 78 | V | A | -1.3762 | |
| 79 | E | A | -2.2234 | |
| 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 | -0.8237 | |
| 86 | Q | A | -1.1491 | |
| 87 | D | A | -1.6317 | |
| 88 | Q | A | -1.7700 | |
| 89 | S | A | -1.2081 | |
| 90 | S | A | -1.1454 | |
| 91 | T | A | -0.4397 | |
| 92 | P | A | -0.1537 | |
| 93 | V | A | 0.3673 | |
| 94 | V | A | 0.1806 | |
| 95 | K | A | -1.1875 | |
| 96 | R | A | -2.4553 | |
| 97 | T | A | -2.1199 | |
| 98 | R | A | -2.4376 | |
| 99 | K | A | -1.7907 | |
| 100 | A | A | -1.7007 | |
| 101 | R | A | -2.6179 | |
| 102 | G | A | -2.0938 | |
| 103 | Q | A | -2.1702 | |
| 104 | P | A | -1.7849 | |
| 105 | R | A | -1.9965 | |
| 106 | E | A | -2.5817 | |
| 107 | P | A | 0.0000 | |
| 108 | Q | A | -1.1932 | |
| 109 | V | A | 0.0000 | |
| 110 | Y | A | 0.0000 | |
| 111 | T | A | -0.8394 | |
| 112 | L | A | 0.0000 | |
| 113 | P | A | -0.3918 | |
| 114 | P | A | -0.8873 | |
| 115 | S | A | 0.0000 | |
| 116 | R | A | -2.6897 | |
| 117 | E | A | -2.8443 | |
| 118 | E | A | 0.0000 | |
| 119 | M | A | -1.8851 | |
| 120 | T | A | -1.5988 | |
| 121 | K | A | -2.2373 | |
| 122 | N | A | -2.6250 | |
| 123 | Q | A | -2.5887 | |
| 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 | -0.4455 | |
| 132 | G | A | -0.9266 | |
| 133 | F | A | 0.0000 | |
| 134 | Y | A | -1.0408 | |
| 135 | P | A | 0.0000 | |
| 136 | S | A | -0.1450 | |
| 137 | D | A | -0.9790 | |
| 138 | I | A | -0.3268 | |
| 139 | A | A | -0.3297 | |
| 140 | V | A | 0.0000 | |
| 141 | E | A | -1.3562 | |
| 142 | W | A | 0.0000 | |
| 143 | E | A | -1.9667 | |
| 144 | S | A | 0.0000 | |
| 145 | N | A | -1.8554 | |
| 146 | G | A | -1.7802 | |
| 147 | Q | A | -2.3417 | |
| 148 | P | A | -2.0459 | |
| 149 | E | A | -1.9524 | |
| 150 | N | A | -2.1525 | |
| 151 | N | A | -1.5042 | |
| 152 | Y | A | -1.0531 | |
| 153 | K | A | -0.7991 | |
| 154 | T | A | -0.2705 | |
| 155 | T | A | 0.0000 | |
| 156 | P | A | -0.1053 | |
| 157 | P | A | 0.2140 | |
| 158 | V | A | 0.6967 | |
| 159 | L | A | 1.0954 | |
| 160 | D | A | -0.3185 | |
| 161 | S | A | -1.0451 | |
| 162 | D | A | -1.8253 | |
| 163 | G | A | -0.8093 | |
| 164 | S | A | 0.0000 | |
| 165 | F | A | 0.2993 | |
| 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 | -1.0219 | |
| 173 | V | A | 0.0000 | |
| 174 | D | A | -2.8424 | |
| 175 | K | A | -2.7311 | |
| 176 | S | A | -2.3340 | |
| 177 | R | A | -2.1008 | |
| 178 | W | A | 0.0000 | |
| 179 | Q | A | -2.3917 | |
| 180 | Q | A | -2.0829 | |
| 181 | G | A | -1.1352 | |
| 182 | N | A | -0.7523 | |
| 183 | V | A | 0.4035 | |
| 184 | F | A | 0.0000 | |
| 185 | S | A | -1.0989 | |
| 186 | C | A | 0.0000 | |
| 187 | S | A | 0.0000 | |
| 188 | V | A | 0.0000 | |
| 189 | M | A | -0.5267 | |
| 190 | H | A | 0.0000 | |
| 191 | E | A | -1.0760 | |
| 192 | A | A | -1.5163 | |
| 193 | L | A | -1.4827 | |
| 194 | H | A | -1.8270 | |
| 195 | N | A | -1.7203 | |
| 196 | H | A | -1.3079 | |
| 197 | Y | A | -0.5918 | |
| 198 | T | A | -0.9754 | |
| 199 | Q | A | -1.6358 | |
| 200 | K | A | -1.3732 | |
| 201 | S | A | -0.6163 | |
| 202 | L | A | 0.0000 | |
| 203 | S | A | -0.0452 | |
| 204 | L | A | -0.2731 | |
| 205 | S | A | -0.5498 | |
| 206 | P | A | -1.1576 | |
| 207 | G | A | -1.7097 | |
| 208 | K | A | -2.6972 | |
| 209 | G | A | -2.4634 | |
| 210 | H | A | -2.7423 | |
| 211 | H | A | -2.8793 | |
| 212 | H | A | -2.8348 | |
| 213 | H | A | -2.7615 | |
| 214 | H | A | -2.4403 | |
| 215 | H | A | -1.9400 | |
| 1 | E | B | -0.7078 | |
| 2 | L | B | 1.0128 | |
| 3 | L | B | 1.4271 | |
| 4 | G | B | 0.4179 | |
| 5 | G | B | -0.1540 | |
| 6 | P | B | 0.0000 | |
| 7 | S | B | -0.0984 | |
| 8 | V | B | 0.0000 | |
| 9 | F | B | 0.9455 | |
| 10 | L | B | 0.7700 | |
| 11 | F | B | 1.0849 | |
| 12 | P | B | -0.1825 | |
| 13 | P | B | 0.0000 | |
| 14 | K | B | -2.1935 | |
| 15 | P | B | -1.3998 | |
| 16 | K | B | -1.3158 | |
| 17 | D | B | 0.0000 | |
| 18 | T | B | 0.0000 | |
| 19 | L | B | 0.0000 | |
| 20 | M | B | 0.2903 | |
| 21 | I | B | 1.4483 | |
| 22 | S | B | 0.1744 | |
| 23 | R | B | -1.1202 | |
| 24 | T | B | -0.6795 | |
| 25 | P | B | 0.0000 | |
| 26 | E | B | -1.0627 | |
| 27 | V | B | 0.0000 | |
| 28 | T | B | 0.2097 | |
| 29 | C | B | 0.0000 | |
| 30 | V | B | 0.0000 | |
| 31 | V | B | 0.0000 | |
| 32 | V | B | 0.0000 | |
| 33 | D | B | -0.8639 | |
| 34 | V | B | 0.0000 | |
| 35 | S | B | -2.1594 | |
| 36 | H | B | -2.5714 | |
| 37 | E | B | -2.9664 | |
| 38 | D | B | -2.5872 | |
| 39 | P | B | -2.4994 | |
| 40 | E | B | -3.0923 | |
| 41 | V | B | -1.9902 | |
| 42 | K | B | -2.2190 | |
| 43 | F | B | -1.1853 | |
| 44 | N | B | -1.3318 | |
| 45 | W | B | 0.0000 | |
| 46 | Y | B | -0.9351 | |
| 47 | V | B | -0.9967 | |
| 48 | D | B | -2.1805 | |
| 49 | G | B | -1.0372 | |
| 50 | V | B | 0.2325 | |
| 51 | E | B | -1.4458 | |
| 52 | V | B | -0.8421 | |
| 53 | H | B | -2.0147 | |
| 54 | N | B | -2.2355 | |
| 55 | A | B | -1.8604 | |
| 56 | K | B | -2.4084 | |
| 57 | T | B | -1.8791 | |
| 58 | K | B | -2.2675 | |
| 59 | P | B | -2.3295 | |
| 60 | R | B | -3.4654 | |
| 61 | E | B | -3.7070 | |
| 62 | E | B | -3.3611 | |
| 63 | Q | B | -1.5536 | |
| 64 | Y | B | 0.2346 | |
| 65 | N | B | -0.6063 | |
| 66 | S | B | -0.8142 | |
| 67 | T | B | 0.0000 | |
| 68 | Y | B | 0.0000 | |
| 69 | R | B | -2.4864 | |
| 70 | V | B | 0.0000 | |
| 71 | V | B | -0.9425 | |
| 72 | S | B | 0.0000 | |
| 73 | V | B | 0.0000 | |
| 74 | L | B | 0.0000 | |
| 75 | T | B | -0.6864 | |
| 76 | V | B | 0.0000 | |
| 77 | L | B | 0.3659 | |
| 78 | H | B | -0.2709 | |
| 79 | Q | B | -1.3048 | |
| 80 | D | B | -1.5877 | |
| 81 | W | B | 0.0000 | |
| 82 | L | B | -1.0601 | |
| 83 | N | B | -2.1583 | |
| 84 | G | B | -2.1766 | |
| 85 | K | B | -2.2194 | |
| 86 | E | B | -2.0048 | |
| 87 | Y | B | 0.0000 | |
| 88 | K | B | -1.7780 | |
| 89 | C | B | 0.0000 | |
| 90 | K | B | -1.6296 | |
| 91 | V | B | 0.0000 | |
| 92 | S | B | -1.4626 | |
| 93 | N | B | 0.0000 | |
| 94 | K | B | -2.5675 | |
| 95 | A | B | -1.4709 | |
| 96 | L | B | -0.6253 | |
| 97 | P | B | -0.4900 | |
| 98 | A | B | -0.4228 | |
| 99 | P | B | -0.8863 | |
| 100 | I | B | -0.7821 | |
| 101 | E | B | -2.1761 | |
| 102 | K | B | -1.3877 | |
| 103 | T | B | -1.0506 | |
| 104 | I | B | -0.2045 | |
| 105 | S | B | -1.1266 | |
| 106 | K | B | -1.2769 | |
| 107 | A | B | -1.1730 | |
| 108 | K | B | -2.3657 | |
| 109 | G | B | -1.9651 | |
| 110 | Q | B | -2.0904 | |
| 111 | P | B | -1.6760 | |
| 112 | R | B | -1.8609 | |
| 113 | E | B | -2.5145 | |
| 114 | P | B | 0.0000 | |
| 115 | Q | B | -1.2800 | |
| 116 | V | B | 0.0000 | |
| 117 | Y | B | 0.0000 | |
| 118 | T | B | -0.8807 | |
| 119 | L | B | 0.0000 | |
| 120 | P | B | -0.3906 | |
| 121 | P | B | -0.8588 | |
| 122 | S | B | 0.0000 | |
| 123 | R | B | -2.6923 | |
| 124 | E | B | -2.8152 | |
| 125 | E | B | 0.0000 | |
| 126 | M | B | -1.7972 | |
| 127 | T | B | -1.4994 | |
| 128 | K | B | -1.9570 | |
| 129 | N | B | -2.3020 | |
| 130 | Q | B | -2.0761 | |
| 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 | -0.4578 | |
| 139 | G | B | -0.9230 | |
| 140 | F | B | 0.0000 | |
| 141 | Y | B | -0.9068 | |
| 142 | P | B | 0.0000 | |
| 143 | S | B | -0.0453 | |
| 144 | D | B | -0.9820 | |
| 145 | I | B | -0.5522 | |
| 146 | A | B | -0.5894 | |
| 147 | V | B | 0.0000 | |
| 148 | E | B | -1.2389 | |
| 149 | W | B | 0.0000 | |
| 150 | E | B | -1.9870 | |
| 151 | S | B | 0.0000 | |
| 152 | N | B | -1.9422 | |
| 153 | G | B | -1.8166 | |
| 154 | Q | B | -2.3414 | |
| 155 | P | B | -2.0076 | |
| 156 | E | B | -1.9000 | |
| 157 | N | B | -2.0770 | |
| 158 | N | B | -1.3857 | |
| 159 | Y | B | -0.9721 | |
| 160 | K | B | -0.7331 | |
| 161 | T | B | -0.2398 | |
| 162 | T | B | 0.0000 | |
| 163 | P | B | -0.0899 | |
| 164 | P | B | 0.2409 | |
| 165 | V | B | 0.6735 | |
| 166 | L | B | 1.0677 | |
| 167 | D | B | -0.3500 | |
| 168 | S | B | -1.0796 | |
| 169 | D | B | -1.8413 | |
| 170 | G | B | -0.7972 | |
| 171 | S | B | 0.0000 | |
| 172 | F | B | 0.3272 | |
| 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 | -0.8150 | |
| 180 | V | B | 0.0000 | |
| 181 | D | B | -2.1821 | |
| 182 | K | B | -2.3594 | |
| 183 | S | B | -2.1264 | |
| 184 | R | B | -1.9294 | |
| 185 | W | B | 0.0000 | |
| 186 | Q | B | -2.3410 | |
| 187 | Q | B | -2.1606 | |
| 188 | G | B | -1.3147 | |
| 189 | N | B | -0.9894 | |
| 190 | V | B | -0.0191 | |
| 191 | F | B | 0.0000 | |
| 192 | S | B | -1.2142 | |
| 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 | -1.0446 | |
| 199 | A | B | -1.4617 | |
| 200 | L | B | -1.4155 | |
| 201 | H | B | -1.7706 | |
| 202 | N | B | -1.6845 | |
| 203 | H | B | -1.2126 | |
| 204 | Y | B | -0.5568 | |
| 205 | T | B | -1.0060 | |
| 206 | Q | B | -1.6962 | |
| 207 | K | B | -1.5114 | |
| 208 | S | B | -0.7802 | |
| 209 | L | B | 0.0000 | |
| 210 | S | B | -0.2278 | |
| 211 | L | B | -0.3581 | |
| 212 | S | B | -0.6051 | |
| 213 | P | B | -1.0889 | |
| 214 | G | B | -1.4132 | |
| 215 | K | B | -2.0281 |
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 | -0.7997 | 3.3556 | View | CSV | PDB |
| 4.5 | -0.8612 | 3.3467 | View | CSV | PDB |
| 5.0 | -0.9345 | 3.3429 | View | CSV | PDB |
| 5.5 | -1.0032 | 3.3552 | View | CSV | PDB |
| 6.0 | -1.0501 | 3.3872 | View | CSV | PDB |
| 6.5 | -1.0643 | 3.4385 | View | CSV | PDB |
| 7.0 | -1.0494 | 3.5075 | View | CSV | PDB |
| 7.5 | -1.0184 | 3.5882 | View | CSV | PDB |
| 8.0 | -0.9798 | 3.6741 | View | CSV | PDB |
| 8.5 | -0.936 | 3.7604 | View | CSV | PDB |
| 9.0 | -0.8875 | 3.843 | 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