| 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 (00:05:37)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/1978d7eefd9fe21/tmp/folded.pdb (00:05:37)
[INFO] Main: Simulation completed successfully. (00:08:31)
|
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 | -1.6759 | |
| 2 | I | A | 0.0000 | |
| 3 | A | A | -0.0637 | |
| 4 | V | A | 0.0000 | |
| 5 | L | A | 0.3065 | |
| 6 | L | A | -1.0585 | |
| 7 | R | A | -2.4632 | |
| 8 | D | A | -2.2950 | |
| 9 | P | A | 0.0000 | |
| 10 | T | A | -1.2620 | |
| 11 | V | A | -1.1220 | |
| 12 | E | A | -1.8395 | |
| 13 | E | A | -1.5192 | |
| 14 | I | A | 0.0000 | |
| 15 | W | A | -0.6726 | |
| 16 | I | A | 0.0662 | |
| 17 | D | A | -2.0244 | |
| 18 | K | A | -2.3985 | |
| 19 | S | A | -1.6178 | |
| 20 | A | A | 0.0000 | |
| 21 | T | A | -0.8828 | |
| 22 | L | A | 0.0000 | |
| 23 | V | A | -0.8228 | |
| 24 | C | A | 0.0000 | |
| 25 | E | A | -0.1644 | |
| 26 | V | A | 0.0000 | |
| 27 | L | A | 0.1431 | |
| 28 | S | A | 0.0000 | |
| 29 | T | A | -0.3665 | |
| 30 | V | A | 0.0674 | |
| 31 | S | A | -0.0569 | |
| 32 | A | A | -0.1636 | |
| 33 | G | A | -0.5379 | |
| 34 | V | A | 0.0517 | |
| 35 | V | A | 0.4567 | |
| 36 | V | A | 0.0000 | |
| 37 | S | A | 0.3496 | |
| 38 | W | A | 0.0000 | |
| 39 | M | A | -0.7649 | |
| 40 | V | A | 0.0000 | |
| 41 | N | A | -1.9311 | |
| 42 | G | A | -1.5033 | |
| 43 | K | A | -1.6488 | |
| 44 | V | A | 0.0128 | |
| 45 | R | A | -1.2684 | |
| 46 | N | A | -2.1429 | |
| 47 | E | A | -2.4913 | |
| 48 | G | A | -1.7389 | |
| 49 | V | A | -1.3554 | |
| 50 | Q | A | -1.3257 | |
| 51 | M | A | -0.4413 | |
| 52 | E | A | -1.6609 | |
| 53 | P | A | -1.1065 | |
| 54 | T | A | -0.6765 | |
| 55 | K | A | -1.1070 | |
| 56 | M | A | -0.1044 | |
| 57 | S | A | -0.5237 | |
| 58 | G | A | -1.2674 | |
| 59 | N | A | -1.8452 | |
| 60 | Q | A | -1.5573 | |
| 61 | T | A | -0.9954 | |
| 62 | Y | A | -0.0212 | |
| 63 | L | A | -0.0269 | |
| 64 | T | A | 0.0000 | |
| 65 | I | A | -0.4473 | |
| 66 | S | A | 0.0000 | |
| 67 | R | A | -1.0725 | |
| 68 | L | A | 0.0000 | |
| 69 | T | A | -0.6300 | |
| 70 | S | A | 0.0000 | |
| 71 | S | A | -1.1608 | |
| 72 | V | A | -1.6093 | |
| 73 | E | A | -2.2882 | |
| 74 | E | A | -1.4548 | |
| 75 | W | A | 0.0000 | |
| 76 | Q | A | -1.5607 | |
| 77 | S | A | -1.4118 | |
| 78 | G | A | -1.6530 | |
| 79 | V | A | -1.2781 | |
| 80 | E | A | -2.0877 | |
| 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 | -0.8354 | |
| 87 | Q | A | -1.1030 | |
| 88 | D | A | -1.4045 | |
| 89 | Q | A | -1.6721 | |
| 90 | S | A | -1.1649 | |
| 91 | S | A | -1.0465 | |
| 92 | T | A | -0.6564 | |
| 93 | P | A | -0.4198 | |
| 94 | V | A | 0.1103 | |
| 95 | V | A | 0.1145 | |
| 96 | K | A | -1.2345 | |
| 97 | R | A | -2.4580 | |
| 98 | T | A | -2.3362 | |
| 99 | R | A | -2.5179 | |
| 100 | K | A | -1.7817 | |
| 101 | A | A | -1.5628 | |
| 102 | R | A | -2.5905 | |
| 103 | G | A | -1.8674 | |
| 104 | Q | A | -2.1465 | |
| 105 | P | A | -1.8160 | |
| 106 | R | A | -2.1083 | |
| 107 | E | A | -2.7433 | |
| 108 | P | A | 0.0000 | |
| 109 | Q | A | -1.2677 | |
| 110 | V | A | 0.0000 | |
| 111 | Y | A | 0.0000 | |
| 112 | T | A | -0.6754 | |
| 113 | L | A | 0.0000 | |
| 114 | P | A | -0.3925 | |
| 115 | P | A | -0.8741 | |
| 116 | S | A | 0.0000 | |
| 117 | R | A | -2.6899 | |
| 118 | E | A | -2.8528 | |
| 119 | E | A | 0.0000 | |
| 120 | M | A | -1.8237 | |
| 121 | T | A | -1.5815 | |
| 122 | K | A | -2.1318 | |
| 123 | N | A | -2.4241 | |
| 124 | Q | A | -2.2105 | |
| 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 | -0.4535 | |
| 133 | G | A | 0.0000 | |
| 134 | F | A | 0.0000 | |
| 135 | Y | A | -0.7250 | |
| 136 | P | A | -0.9874 | |
| 137 | S | A | 0.0186 | |
| 138 | D | A | -0.6410 | |
| 139 | I | A | 0.0000 | |
| 140 | A | A | -0.3571 | |
| 141 | V | A | 0.0000 | |
| 142 | E | A | -1.7934 | |
| 143 | W | A | 0.0000 | |
| 144 | E | A | -1.9173 | |
| 145 | S | A | 0.0000 | |
| 146 | N | A | -1.9054 | |
| 147 | G | A | -1.7763 | |
| 148 | Q | A | -2.2581 | |
| 149 | P | A | -2.0043 | |
| 150 | E | A | 0.0000 | |
| 151 | N | A | -2.1379 | |
| 152 | N | A | -1.4577 | |
| 153 | Y | A | -1.1423 | |
| 154 | K | A | -0.9405 | |
| 155 | T | A | -0.3901 | |
| 156 | T | A | 0.0000 | |
| 157 | P | A | -0.0630 | |
| 158 | P | A | 0.2364 | |
| 159 | V | A | 0.6803 | |
| 160 | L | A | 1.0715 | |
| 161 | D | A | -0.3298 | |
| 162 | S | A | -1.0625 | |
| 163 | D | A | -1.8307 | |
| 164 | G | A | -0.7892 | |
| 165 | S | A | 0.0000 | |
| 166 | F | A | 0.3240 | |
| 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 | -0.8971 | |
| 174 | V | A | 0.0000 | |
| 175 | D | A | -2.3619 | |
| 176 | K | A | -2.4314 | |
| 177 | S | A | -2.1380 | |
| 178 | R | A | -1.9703 | |
| 179 | W | A | 0.0000 | |
| 180 | Q | A | -2.2037 | |
| 181 | Q | A | -2.0923 | |
| 182 | G | A | -1.2707 | |
| 183 | N | A | -0.9800 | |
| 184 | V | A | -0.0635 | |
| 185 | F | A | 0.0000 | |
| 186 | S | A | 0.0000 | |
| 187 | C | A | 0.0000 | |
| 188 | S | A | 0.0000 | |
| 189 | V | A | 0.0000 | |
| 190 | M | A | -0.5780 | |
| 191 | H | A | 0.0000 | |
| 192 | E | A | -1.3070 | |
| 193 | A | A | -1.7078 | |
| 194 | L | A | 0.0000 | |
| 195 | H | A | -1.9418 | |
| 196 | N | A | -1.8851 | |
| 197 | H | A | -1.5718 | |
| 198 | Y | A | -0.4009 | |
| 199 | T | A | -0.6229 | |
| 200 | Q | A | -0.9693 | |
| 201 | K | A | -0.9463 | |
| 202 | S | A | -0.5062 | |
| 203 | L | A | 0.0000 | |
| 204 | S | A | -0.2163 | |
| 205 | L | A | -0.3153 | |
| 206 | S | A | -0.5867 | |
| 207 | P | A | -1.1386 | |
| 208 | G | A | -1.6880 | |
| 209 | K | A | -2.6815 | |
| 210 | G | A | -2.4252 | |
| 211 | H | A | -2.7231 | |
| 212 | H | A | -2.8595 | |
| 213 | H | A | -2.8265 | |
| 214 | H | A | -2.7531 | |
| 215 | H | A | -2.4379 | |
| 216 | H | A | -1.9379 | |
| 1 | E | B | -1.7876 | |
| 2 | L | B | -0.1957 | |
| 3 | L | B | 0.4170 | |
| 4 | G | B | -0.3235 | |
| 5 | G | B | -0.2889 | |
| 6 | P | B | 0.0000 | |
| 7 | S | B | -0.0273 | |
| 8 | V | B | 0.0000 | |
| 9 | F | B | 1.1507 | |
| 10 | L | B | 0.8838 | |
| 11 | F | B | 1.1623 | |
| 12 | P | B | -0.1733 | |
| 13 | P | B | 0.0000 | |
| 14 | K | B | -1.9626 | |
| 15 | P | B | -1.2548 | |
| 16 | K | B | -1.0444 | |
| 17 | D | B | 0.0000 | |
| 18 | T | B | 0.0000 | |
| 19 | L | B | 0.0000 | |
| 20 | M | B | 0.3464 | |
| 21 | I | B | 1.4760 | |
| 22 | S | B | 0.1326 | |
| 23 | R | B | -0.9734 | |
| 24 | T | B | -0.6613 | |
| 25 | P | B | 0.0000 | |
| 26 | E | B | -1.0157 | |
| 27 | V | B | 0.0000 | |
| 28 | T | B | 0.2490 | |
| 29 | C | B | 0.0000 | |
| 30 | V | B | 0.0000 | |
| 31 | V | B | 0.0000 | |
| 32 | V | B | -0.6636 | |
| 33 | D | B | -1.1705 | |
| 34 | V | B | 0.0000 | |
| 35 | S | B | -2.3485 | |
| 36 | H | B | -2.7698 | |
| 37 | E | B | -3.1341 | |
| 38 | D | B | -2.5615 | |
| 39 | P | B | -2.7077 | |
| 40 | E | B | -3.0960 | |
| 41 | V | B | -2.0358 | |
| 42 | K | B | -2.2309 | |
| 43 | F | B | -1.2060 | |
| 44 | N | B | -1.3307 | |
| 45 | W | B | 0.0000 | |
| 46 | Y | B | -0.9455 | |
| 47 | V | B | -1.0111 | |
| 48 | D | B | -2.2037 | |
| 49 | G | B | -1.0523 | |
| 50 | V | B | 0.2275 | |
| 51 | E | B | -1.4316 | |
| 52 | V | B | -0.8133 | |
| 53 | H | B | -2.0113 | |
| 54 | N | B | -2.2358 | |
| 55 | A | B | -1.8373 | |
| 56 | K | B | -2.3676 | |
| 57 | T | B | -1.7968 | |
| 58 | K | B | -2.1174 | |
| 59 | P | B | -2.3172 | |
| 60 | R | B | -3.5713 | |
| 61 | E | B | -3.8139 | |
| 62 | E | B | -3.5011 | |
| 63 | Q | B | -1.6766 | |
| 64 | Y | B | 0.1396 | |
| 65 | N | B | -0.7720 | |
| 66 | S | B | -1.2451 | |
| 67 | T | B | 0.0000 | |
| 68 | Y | B | 0.0000 | |
| 69 | R | B | -2.7598 | |
| 70 | V | B | 0.0000 | |
| 71 | V | B | -0.9650 | |
| 72 | S | B | 0.0000 | |
| 73 | V | B | 0.0000 | |
| 74 | L | B | 0.0000 | |
| 75 | T | B | -0.6651 | |
| 76 | V | B | 0.0000 | |
| 77 | L | B | 0.4431 | |
| 78 | H | B | 0.0000 | |
| 79 | Q | B | -1.2440 | |
| 80 | D | B | -1.5375 | |
| 81 | W | B | 0.0000 | |
| 82 | L | B | -1.0095 | |
| 83 | N | B | -2.1285 | |
| 84 | G | B | -2.1493 | |
| 85 | K | B | -2.2157 | |
| 86 | E | B | -2.0803 | |
| 87 | Y | B | 0.0000 | |
| 88 | K | B | -1.7856 | |
| 89 | C | B | 0.0000 | |
| 90 | K | B | -1.6362 | |
| 91 | V | B | 0.0000 | |
| 92 | S | B | -1.4913 | |
| 93 | N | B | 0.0000 | |
| 94 | K | B | -2.5293 | |
| 95 | A | B | -1.1787 | |
| 96 | L | B | -0.6080 | |
| 97 | P | B | -0.4737 | |
| 98 | A | B | -0.4568 | |
| 99 | P | B | -1.0098 | |
| 100 | I | B | -0.8359 | |
| 101 | E | B | -2.1526 | |
| 102 | K | B | -1.3039 | |
| 103 | T | B | -1.0179 | |
| 104 | I | B | -0.2131 | |
| 105 | S | B | -1.1505 | |
| 106 | K | B | -1.2725 | |
| 107 | A | B | -1.1587 | |
| 108 | K | B | -2.3549 | |
| 109 | G | B | -1.9863 | |
| 110 | Q | B | -2.1430 | |
| 111 | P | B | -1.8013 | |
| 112 | R | B | -2.1624 | |
| 113 | E | B | -2.7059 | |
| 114 | P | B | 0.0000 | |
| 115 | Q | B | -1.3944 | |
| 116 | V | B | 0.0000 | |
| 117 | Y | B | 0.0000 | |
| 118 | T | B | -0.7831 | |
| 119 | L | B | 0.0000 | |
| 120 | P | B | -0.3954 | |
| 121 | P | B | -0.7885 | |
| 122 | S | B | 0.0000 | |
| 123 | R | B | -2.4017 | |
| 124 | E | B | -2.2633 | |
| 125 | E | B | 0.0000 | |
| 126 | M | B | -1.6761 | |
| 127 | T | B | -1.4613 | |
| 128 | K | B | -2.0962 | |
| 129 | N | B | -2.4297 | |
| 130 | Q | B | -2.1996 | |
| 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 | -0.5207 | |
| 139 | G | B | -1.0145 | |
| 140 | F | B | 0.0000 | |
| 141 | Y | B | -0.9785 | |
| 142 | P | B | 0.0000 | |
| 143 | S | B | -0.0639 | |
| 144 | D | B | -0.8909 | |
| 145 | I | B | -0.4582 | |
| 146 | A | B | -0.5109 | |
| 147 | V | B | 0.0000 | |
| 148 | E | B | -1.2168 | |
| 149 | W | B | 0.0000 | |
| 150 | E | B | -1.7462 | |
| 151 | S | B | 0.0000 | |
| 152 | N | B | -1.8993 | |
| 153 | G | B | -1.7657 | |
| 154 | Q | B | -2.2458 | |
| 155 | P | B | -1.8867 | |
| 156 | E | B | 0.0000 | |
| 157 | N | B | -1.9960 | |
| 158 | N | B | -1.3654 | |
| 159 | Y | B | -0.9359 | |
| 160 | K | B | -0.7485 | |
| 161 | T | B | -0.2543 | |
| 162 | T | B | 0.0000 | |
| 163 | P | B | -0.0353 | |
| 164 | P | B | 0.2318 | |
| 165 | V | B | 0.6372 | |
| 166 | L | B | 0.9941 | |
| 167 | D | B | -0.3927 | |
| 168 | S | B | -1.0934 | |
| 169 | D | B | -1.8283 | |
| 170 | G | B | -0.7480 | |
| 171 | S | B | 0.0000 | |
| 172 | F | B | 0.2842 | |
| 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 | -0.8050 | |
| 180 | V | B | 0.0000 | |
| 181 | D | B | -2.2134 | |
| 182 | K | B | -2.4077 | |
| 183 | S | B | -2.1266 | |
| 184 | R | B | -1.9359 | |
| 185 | W | B | 0.0000 | |
| 186 | Q | B | -2.3376 | |
| 187 | Q | B | -2.1661 | |
| 188 | G | B | -1.3354 | |
| 189 | N | B | -1.0171 | |
| 190 | V | B | -0.0718 | |
| 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 | -1.0810 | |
| 199 | A | B | -1.5970 | |
| 200 | L | B | 0.0000 | |
| 201 | H | B | -1.8335 | |
| 202 | N | B | -1.7095 | |
| 203 | H | B | -1.2140 | |
| 204 | Y | B | -0.4370 | |
| 205 | T | B | 0.0000 | |
| 206 | Q | B | -0.9510 | |
| 207 | K | B | -1.0518 | |
| 208 | S | B | -0.5564 | |
| 209 | L | B | 0.0000 | |
| 210 | S | B | -0.2565 | |
| 211 | L | B | -0.3866 | |
| 212 | S | B | -0.6332 | |
| 213 | P | B | -1.1066 | |
| 214 | G | B | -1.4143 | |
| 215 | K | B | -2.0301 |
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 | -0.8268 | 3.5645 | View | CSV | PDB |
| 4.5 | -0.8888 | 3.5559 | View | CSV | PDB |
| 5.0 | -0.9628 | 3.5531 | View | CSV | PDB |
| 5.5 | -1.033 | 3.5668 | View | CSV | PDB |
| 6.0 | -1.0818 | 3.6005 | View | CSV | PDB |
| 6.5 | -1.098 | 3.6532 | View | CSV | PDB |
| 7.0 | -1.0852 | 3.7224 | View | CSV | PDB |
| 7.5 | -1.0562 | 3.8021 | View | CSV | PDB |
| 8.0 | -1.0195 | 3.8861 | View | CSV | PDB |
| 8.5 | -0.9774 | 3.9705 | View | CSV | PDB |
| 9.0 | -0.9305 | 4.051 | 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