| 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 (00:06:42)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f919e384cd00b1d/tmp/folded.pdb (00:06:42)
[INFO] Main: Simulation completed successfully. (00:09:02)
|
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 | -1.7705 | |
| 2 | I | A | 0.0000 | |
| 3 | A | A | -0.3302 | |
| 4 | V | A | 0.0000 | |
| 5 | L | A | 0.0000 | |
| 6 | L | A | 0.0000 | |
| 7 | R | A | -1.0238 | |
| 8 | D | A | -1.0866 | |
| 9 | P | A | 0.0000 | |
| 10 | T | A | -0.3839 | |
| 11 | V | A | 0.2497 | |
| 12 | E | A | -1.0446 | |
| 13 | E | A | -0.9144 | |
| 14 | I | A | 0.0000 | |
| 15 | W | A | 0.7764 | |
| 16 | I | A | 0.7146 | |
| 17 | D | A | -1.6497 | |
| 18 | K | A | -2.1149 | |
| 19 | S | A | -1.4761 | |
| 20 | A | A | 0.0000 | |
| 21 | T | A | -0.4645 | |
| 22 | L | A | 0.0000 | |
| 23 | V | A | -0.2803 | |
| 24 | C | A | 0.0000 | |
| 25 | E | A | 0.0000 | |
| 26 | V | A | 0.0000 | |
| 27 | L | A | 0.0000 | |
| 28 | S | A | 0.0000 | |
| 29 | T | A | -0.1462 | |
| 30 | V | A | 0.5758 | |
| 31 | S | A | 0.2956 | |
| 32 | A | A | 0.0191 | |
| 33 | G | A | -0.6776 | |
| 34 | V | A | -0.0623 | |
| 35 | V | A | 0.3588 | |
| 36 | V | A | 0.6347 | |
| 37 | S | A | 0.4040 | |
| 38 | W | A | 0.0000 | |
| 39 | M | A | -0.7823 | |
| 40 | V | A | 0.0000 | |
| 41 | N | A | -2.2310 | |
| 42 | G | A | -1.6118 | |
| 43 | K | A | -1.6947 | |
| 44 | V | A | 0.0345 | |
| 45 | R | A | -1.2379 | |
| 46 | N | A | -2.1832 | |
| 47 | E | A | -2.5723 | |
| 48 | G | A | -1.9180 | |
| 49 | V | A | -1.4252 | |
| 50 | Q | A | -1.5523 | |
| 51 | M | A | -0.2186 | |
| 52 | E | A | -0.8494 | |
| 53 | P | A | -0.6887 | |
| 54 | T | A | -0.4635 | |
| 55 | K | A | -0.8245 | |
| 56 | M | A | 0.2884 | |
| 57 | S | A | -0.3730 | |
| 58 | G | A | -0.7765 | |
| 59 | N | A | -0.9708 | |
| 60 | Q | A | -0.2337 | |
| 61 | Y | A | 0.2457 | |
| 62 | L | A | 0.0000 | |
| 63 | T | A | 0.0000 | |
| 64 | I | A | 0.0000 | |
| 65 | S | A | 0.0000 | |
| 66 | R | A | -0.8611 | |
| 67 | L | A | 0.0000 | |
| 68 | T | A | -0.7245 | |
| 69 | S | A | 0.0000 | |
| 70 | S | A | -1.2591 | |
| 71 | V | A | -1.5974 | |
| 72 | E | A | -2.4356 | |
| 73 | E | A | -1.8584 | |
| 74 | W | A | 0.0000 | |
| 75 | Q | A | -2.0599 | |
| 76 | S | A | -1.6675 | |
| 77 | G | A | -1.9461 | |
| 78 | V | A | -1.8737 | |
| 79 | E | A | -2.8382 | |
| 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 | -1.0833 | |
| 86 | Q | A | -1.3923 | |
| 87 | D | A | -2.2402 | |
| 88 | Q | A | -2.0799 | |
| 89 | S | A | -1.3933 | |
| 90 | S | A | -1.3715 | |
| 91 | T | A | -0.5491 | |
| 92 | P | A | -0.2837 | |
| 93 | V | A | 0.2840 | |
| 94 | V | A | 0.3048 | |
| 95 | K | A | -0.9774 | |
| 96 | R | A | -2.5461 | |
| 97 | T | A | -2.5732 | |
| 98 | R | A | -3.6771 | |
| 99 | K | A | -3.0201 | |
| 100 | A | A | -2.4425 | |
| 101 | R | A | -2.8486 | |
| 102 | G | A | -2.2212 | |
| 103 | Q | A | -2.0752 | |
| 104 | P | A | -1.9098 | |
| 105 | R | A | -1.9564 | |
| 106 | E | A | -2.5355 | |
| 107 | P | A | 0.0000 | |
| 108 | Q | A | -1.1588 | |
| 109 | V | A | 0.0000 | |
| 110 | Y | A | 0.0000 | |
| 111 | T | A | -0.7560 | |
| 112 | L | A | 0.0000 | |
| 113 | P | A | -0.3502 | |
| 114 | P | A | 0.0000 | |
| 115 | S | A | 0.0000 | |
| 116 | R | A | -2.6918 | |
| 117 | E | A | -2.8309 | |
| 118 | E | A | 0.0000 | |
| 119 | M | A | -1.8731 | |
| 120 | T | A | -1.5709 | |
| 121 | K | A | -2.0424 | |
| 122 | N | A | -2.3506 | |
| 123 | Q | A | -2.1299 | |
| 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 | -0.4439 | |
| 132 | G | A | -0.9554 | |
| 133 | F | A | 0.0000 | |
| 134 | Y | A | -1.0791 | |
| 135 | P | A | -1.1356 | |
| 136 | S | A | -0.0457 | |
| 137 | D | A | -0.7188 | |
| 138 | I | A | -0.0171 | |
| 139 | A | A | -0.0032 | |
| 140 | V | A | 0.0000 | |
| 141 | E | A | -0.8649 | |
| 142 | W | A | 0.0000 | |
| 143 | E | A | -1.3692 | |
| 144 | S | A | 0.0000 | |
| 145 | N | A | -1.7541 | |
| 146 | G | A | -1.8533 | |
| 147 | Q | A | -2.2459 | |
| 148 | P | A | -1.7507 | |
| 149 | E | A | 0.0000 | |
| 150 | N | A | -1.8635 | |
| 151 | N | A | -1.3364 | |
| 152 | Y | A | -0.9391 | |
| 153 | K | A | -0.8266 | |
| 154 | T | A | -0.2574 | |
| 155 | T | A | 0.0000 | |
| 156 | P | A | -0.0960 | |
| 157 | P | A | 0.2179 | |
| 158 | V | A | 0.6095 | |
| 159 | L | A | 0.8940 | |
| 160 | D | A | -0.3740 | |
| 161 | S | A | -1.0649 | |
| 162 | D | A | -1.8382 | |
| 163 | G | A | -0.8525 | |
| 164 | S | A | 0.0000 | |
| 165 | F | A | 0.2411 | |
| 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 | -0.8080 | |
| 173 | V | A | 0.0000 | |
| 174 | D | A | -2.1776 | |
| 175 | K | A | -2.3673 | |
| 176 | S | A | -2.1081 | |
| 177 | R | A | -1.8897 | |
| 178 | W | A | 0.0000 | |
| 179 | Q | A | -2.2983 | |
| 180 | Q | A | -2.0990 | |
| 181 | G | A | -1.1932 | |
| 182 | N | A | -0.8338 | |
| 183 | V | A | 0.3337 | |
| 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 | 0.0000 | |
| 190 | H | A | 0.0000 | |
| 191 | E | A | -1.1696 | |
| 192 | A | A | -1.6104 | |
| 193 | L | A | 0.0000 | |
| 194 | H | A | -1.8557 | |
| 195 | N | A | -1.7367 | |
| 196 | H | A | 0.0000 | |
| 197 | Y | A | -0.6855 | |
| 198 | T | A | -0.8070 | |
| 199 | Q | A | -0.9737 | |
| 200 | K | A | -1.0898 | |
| 201 | S | A | -0.4446 | |
| 202 | L | A | 0.0000 | |
| 203 | S | A | -0.1276 | |
| 204 | L | A | -0.4018 | |
| 205 | S | A | -0.6082 | |
| 206 | P | A | -1.0673 | |
| 207 | G | A | -1.7145 | |
| 208 | K | A | -2.6861 | |
| 209 | G | A | -2.4423 | |
| 210 | H | A | -2.7057 | |
| 211 | H | A | -2.8705 | |
| 212 | H | A | -2.8271 | |
| 213 | H | A | -2.7494 | |
| 214 | H | A | -2.4380 | |
| 215 | H | A | -1.9376 | |
| 1 | E | B | -1.1541 | |
| 2 | L | B | 0.1013 | |
| 3 | L | B | 0.9310 | |
| 4 | G | B | 0.0828 | |
| 5 | G | B | -0.3629 | |
| 6 | P | B | 0.0000 | |
| 7 | S | B | -0.0916 | |
| 8 | V | B | 0.0000 | |
| 9 | F | B | 0.9724 | |
| 10 | L | B | 0.7351 | |
| 11 | F | B | 1.0572 | |
| 12 | P | B | -0.1957 | |
| 13 | P | B | 0.0000 | |
| 14 | K | B | -2.1752 | |
| 15 | P | B | -1.3427 | |
| 16 | K | B | -1.1409 | |
| 17 | D | B | 0.0000 | |
| 18 | T | B | 0.0000 | |
| 19 | L | B | 0.0000 | |
| 20 | M | B | 0.3044 | |
| 21 | I | B | 1.4294 | |
| 22 | S | B | 0.1192 | |
| 23 | R | B | -1.2167 | |
| 24 | T | B | -0.7444 | |
| 25 | P | B | 0.0000 | |
| 26 | E | B | -1.1519 | |
| 27 | V | B | 0.0000 | |
| 28 | T | B | 0.1866 | |
| 29 | C | B | 0.0000 | |
| 30 | V | B | 0.0000 | |
| 31 | V | B | 0.0000 | |
| 32 | V | B | 0.0000 | |
| 33 | D | B | -1.0370 | |
| 34 | V | B | 0.0000 | |
| 35 | S | B | -2.1107 | |
| 36 | H | B | -2.6238 | |
| 37 | E | B | -3.0108 | |
| 38 | D | B | -2.6856 | |
| 39 | P | B | -2.6425 | |
| 40 | E | B | -3.1821 | |
| 41 | V | B | -2.0709 | |
| 42 | K | B | -2.2298 | |
| 43 | F | B | -1.1821 | |
| 44 | N | B | -1.2064 | |
| 45 | W | B | 0.0000 | |
| 46 | Y | B | -0.6566 | |
| 47 | V | B | -0.8672 | |
| 48 | D | B | -2.1150 | |
| 49 | G | B | -0.8874 | |
| 50 | V | B | 0.5711 | |
| 51 | E | B | -0.7216 | |
| 52 | V | B | -0.5745 | |
| 53 | H | B | -1.9023 | |
| 54 | N | B | -2.1896 | |
| 55 | A | B | -1.8839 | |
| 56 | K | B | -2.3692 | |
| 57 | T | B | -1.8289 | |
| 58 | K | B | -2.1838 | |
| 59 | P | B | -2.4004 | |
| 60 | R | B | -3.7360 | |
| 61 | E | B | -3.8416 | |
| 62 | E | B | -3.4560 | |
| 63 | Q | B | -1.6187 | |
| 64 | Y | B | 0.2180 | |
| 65 | N | B | -0.6433 | |
| 66 | S | B | -0.9351 | |
| 67 | T | B | 0.0000 | |
| 68 | Y | B | 0.0000 | |
| 69 | R | B | -2.6360 | |
| 70 | V | B | 0.0000 | |
| 71 | V | B | -0.9458 | |
| 72 | S | B | 0.0000 | |
| 73 | V | B | 0.0000 | |
| 74 | L | B | 0.0000 | |
| 75 | T | B | -0.7456 | |
| 76 | V | B | 0.0000 | |
| 77 | L | B | 0.3263 | |
| 78 | H | B | -0.3215 | |
| 79 | Q | B | -1.3165 | |
| 80 | D | B | -1.6297 | |
| 81 | W | B | 0.0000 | |
| 82 | L | B | -1.0840 | |
| 83 | N | B | -2.1831 | |
| 84 | G | B | -2.1997 | |
| 85 | K | B | -2.3028 | |
| 86 | E | B | -2.1367 | |
| 87 | Y | B | 0.0000 | |
| 88 | K | B | -1.7415 | |
| 89 | C | B | 0.0000 | |
| 90 | K | B | -1.6406 | |
| 91 | V | B | 0.0000 | |
| 92 | S | B | -1.4865 | |
| 93 | N | B | 0.0000 | |
| 94 | K | B | -2.5749 | |
| 95 | A | B | -1.4572 | |
| 96 | L | B | -0.6002 | |
| 97 | P | B | -0.4649 | |
| 98 | A | B | -0.4402 | |
| 99 | P | B | -0.9126 | |
| 100 | I | B | -0.6684 | |
| 101 | E | B | -2.1865 | |
| 102 | K | B | -1.4280 | |
| 103 | T | B | -1.1309 | |
| 104 | I | B | -0.2437 | |
| 105 | S | B | -1.1615 | |
| 106 | K | B | -1.3046 | |
| 107 | A | B | -1.1790 | |
| 108 | K | B | -2.3590 | |
| 109 | G | B | -1.9934 | |
| 110 | Q | B | -2.1434 | |
| 111 | P | B | -1.8057 | |
| 112 | R | B | -2.1127 | |
| 113 | E | B | -2.6256 | |
| 114 | P | B | 0.0000 | |
| 115 | Q | B | -1.1892 | |
| 116 | V | B | 0.0000 | |
| 117 | Y | B | 0.0000 | |
| 118 | T | B | -0.7836 | |
| 119 | L | B | 0.0000 | |
| 120 | P | B | -0.3869 | |
| 121 | P | B | -0.8440 | |
| 122 | S | B | 0.0000 | |
| 123 | R | B | -2.6261 | |
| 124 | E | B | -2.7247 | |
| 125 | E | B | 0.0000 | |
| 126 | M | B | -1.8671 | |
| 127 | T | B | -1.6281 | |
| 128 | K | B | -2.2535 | |
| 129 | N | B | -2.4602 | |
| 130 | Q | B | -2.2014 | |
| 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 | -0.4450 | |
| 139 | G | B | -0.9532 | |
| 140 | F | B | 0.0000 | |
| 141 | Y | B | -1.0051 | |
| 142 | P | B | 0.0000 | |
| 143 | S | B | -0.1106 | |
| 144 | D | B | -1.0313 | |
| 145 | I | B | -0.5623 | |
| 146 | A | B | 0.0000 | |
| 147 | V | B | 0.0000 | |
| 148 | E | B | -1.2717 | |
| 149 | W | B | 0.0000 | |
| 150 | E | B | -1.8361 | |
| 151 | S | B | 0.0000 | |
| 152 | N | B | -1.9266 | |
| 153 | G | B | -1.7901 | |
| 154 | Q | B | -2.3004 | |
| 155 | P | B | -1.9770 | |
| 156 | E | B | -1.8579 | |
| 157 | N | B | -2.0496 | |
| 158 | N | B | -1.3212 | |
| 159 | Y | B | -0.9513 | |
| 160 | K | B | -0.7297 | |
| 161 | T | B | -0.2605 | |
| 162 | T | B | 0.0000 | |
| 163 | P | B | -0.0916 | |
| 164 | P | B | 0.2306 | |
| 165 | V | B | 0.6702 | |
| 166 | L | B | 1.0681 | |
| 167 | D | B | -0.3656 | |
| 168 | S | B | -1.0646 | |
| 169 | D | B | -1.8087 | |
| 170 | G | B | -0.7055 | |
| 171 | S | B | 0.0000 | |
| 172 | F | B | 0.2911 | |
| 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 | -0.8032 | |
| 180 | V | B | 0.0000 | |
| 181 | D | B | -2.2206 | |
| 182 | K | B | -2.4073 | |
| 183 | S | B | -2.1240 | |
| 184 | R | B | -1.9470 | |
| 185 | W | B | 0.0000 | |
| 186 | Q | B | -2.3354 | |
| 187 | Q | B | -2.1687 | |
| 188 | G | B | -1.3317 | |
| 189 | N | B | -1.0331 | |
| 190 | V | B | -0.0795 | |
| 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 | -1.1073 | |
| 199 | A | B | -1.5913 | |
| 200 | L | B | 0.0000 | |
| 201 | H | B | -1.8207 | |
| 202 | N | B | -1.6843 | |
| 203 | H | B | -1.1980 | |
| 204 | Y | B | -0.4207 | |
| 205 | T | B | -0.6332 | |
| 206 | Q | B | -0.9553 | |
| 207 | K | B | -1.0355 | |
| 208 | S | B | -0.5471 | |
| 209 | L | B | 0.0000 | |
| 210 | S | B | -0.2481 | |
| 211 | L | B | -0.3685 | |
| 212 | S | B | -0.6032 | |
| 213 | P | B | -1.0929 | |
| 214 | G | B | -1.4136 | |
| 215 | K | B | -2.0290 |
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 | -0.7707 | 3.6924 | View | CSV | PDB |
| 4.5 | -0.8282 | 3.4665 | View | CSV | PDB |
| 5.0 | -0.8959 | 3.2023 | View | CSV | PDB |
| 5.5 | -0.9582 | 3.1992 | View | CSV | PDB |
| 6.0 | -0.9991 | 3.2245 | View | CSV | PDB |
| 6.5 | -1.0094 | 3.274 | View | CSV | PDB |
| 7.0 | -0.9933 | 3.3445 | View | CSV | PDB |
| 7.5 | -0.9625 | 3.4284 | View | CSV | PDB |
| 8.0 | -0.9246 | 3.5181 | View | CSV | PDB |
| 8.5 | -0.8815 | 3.6091 | View | CSV | PDB |
| 9.0 | -0.8336 | 3.698 | 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