| 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 (00:04:55)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/3e0bcbc1cb1031d/tmp/folded.pdb (00:04:55)
[INFO] Main: Simulation completed successfully. (00:08:34)
|
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 | -1.6235 | |
| 2 | I | A | -0.5725 | |
| 3 | A | A | -0.0016 | |
| 4 | V | A | 0.0000 | |
| 5 | L | A | 0.2954 | |
| 6 | L | A | -1.0001 | |
| 7 | R | A | -2.3224 | |
| 8 | D | A | -2.2920 | |
| 9 | P | A | 0.0000 | |
| 10 | T | A | -1.0929 | |
| 11 | V | A | 0.0000 | |
| 12 | E | A | -1.1380 | |
| 13 | E | A | -1.1732 | |
| 14 | I | A | 0.0000 | |
| 15 | W | A | -0.4868 | |
| 16 | I | A | 0.2798 | |
| 17 | D | A | -1.8798 | |
| 18 | K | A | -2.3211 | |
| 19 | S | A | -1.5735 | |
| 20 | A | A | 0.0000 | |
| 21 | T | A | -0.8614 | |
| 22 | L | A | 0.0000 | |
| 23 | V | A | -0.8087 | |
| 24 | C | A | 0.0000 | |
| 25 | E | A | -0.0743 | |
| 26 | V | A | 0.0000 | |
| 27 | L | A | 0.2804 | |
| 28 | S | A | 0.0000 | |
| 29 | T | A | -0.3273 | |
| 30 | V | A | 0.4414 | |
| 31 | S | A | 0.2596 | |
| 32 | A | A | -0.0537 | |
| 33 | G | A | -0.6601 | |
| 34 | V | A | 0.0244 | |
| 35 | V | A | 0.4819 | |
| 36 | V | A | 0.0000 | |
| 37 | S | A | 0.2594 | |
| 38 | W | A | 0.0000 | |
| 39 | M | A | -0.7402 | |
| 40 | V | A | 0.0000 | |
| 41 | N | A | -1.9339 | |
| 42 | G | A | -1.4996 | |
| 43 | K | A | -1.6324 | |
| 44 | V | A | 0.0652 | |
| 45 | R | A | -1.2020 | |
| 46 | N | A | -2.1706 | |
| 47 | E | A | -2.5575 | |
| 48 | G | A | -1.9181 | |
| 49 | V | A | -1.4837 | |
| 50 | Q | A | -1.6047 | |
| 51 | M | A | -0.2879 | |
| 52 | E | A | -0.9850 | |
| 53 | P | A | -0.7555 | |
| 54 | T | A | -0.4859 | |
| 55 | K | A | -1.0407 | |
| 56 | M | A | -0.0272 | |
| 57 | S | A | -0.5363 | |
| 58 | G | A | -1.1154 | |
| 59 | N | A | -1.4318 | |
| 60 | Q | A | -0.8783 | |
| 61 | Y | A | 0.0011 | |
| 62 | L | A | -0.1436 | |
| 63 | T | A | 0.0000 | |
| 64 | I | A | -0.2594 | |
| 65 | S | A | 0.0000 | |
| 66 | R | A | -1.1837 | |
| 67 | L | A | 0.0000 | |
| 68 | T | A | -0.7603 | |
| 69 | S | A | 0.0000 | |
| 70 | S | A | -1.2453 | |
| 71 | V | A | -1.7246 | |
| 72 | E | A | -2.3795 | |
| 73 | E | A | -1.6777 | |
| 74 | W | A | 0.0000 | |
| 75 | Q | A | -1.7319 | |
| 76 | S | A | -1.5139 | |
| 77 | G | A | -1.6908 | |
| 78 | V | A | -1.3825 | |
| 79 | E | A | -2.3143 | |
| 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 | -1.3034 | |
| 86 | Q | A | 0.0000 | |
| 87 | D | A | -2.4969 | |
| 88 | Q | A | -2.3136 | |
| 89 | S | A | -1.7852 | |
| 90 | S | A | -1.0866 | |
| 91 | T | A | -0.3724 | |
| 92 | P | A | -0.3066 | |
| 93 | V | A | 0.1234 | |
| 94 | V | A | 0.0438 | |
| 95 | K | A | -1.2315 | |
| 96 | R | A | -2.6303 | |
| 97 | T | A | -2.3457 | |
| 98 | R | A | -2.5544 | |
| 99 | K | A | -1.9556 | |
| 100 | A | A | -1.7395 | |
| 101 | R | A | -2.6220 | |
| 102 | G | A | -2.0604 | |
| 103 | Q | A | -2.1553 | |
| 104 | P | A | -1.8080 | |
| 105 | R | A | -2.0585 | |
| 106 | E | A | -2.6321 | |
| 107 | P | A | 0.0000 | |
| 108 | Q | A | -1.1952 | |
| 109 | V | A | 0.0000 | |
| 110 | Y | A | 0.0000 | |
| 111 | T | A | -0.7417 | |
| 112 | L | A | 0.0000 | |
| 113 | P | A | -0.3252 | |
| 114 | P | A | 0.0000 | |
| 115 | S | A | 0.0000 | |
| 116 | R | A | -2.6823 | |
| 117 | E | A | -2.8324 | |
| 118 | E | A | 0.0000 | |
| 119 | M | A | -1.8481 | |
| 120 | T | A | -1.5756 | |
| 121 | K | A | -2.0724 | |
| 122 | N | A | -2.3533 | |
| 123 | Q | A | -2.1142 | |
| 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 | -0.4544 | |
| 132 | G | A | -0.9344 | |
| 133 | F | A | 0.0000 | |
| 134 | Y | A | -1.0506 | |
| 135 | P | A | 0.0000 | |
| 136 | S | A | -0.1344 | |
| 137 | D | A | -1.0419 | |
| 138 | I | A | -0.3944 | |
| 139 | A | A | -0.4311 | |
| 140 | V | A | 0.0000 | |
| 141 | E | A | -1.7107 | |
| 142 | W | A | 0.0000 | |
| 143 | E | A | -1.7015 | |
| 144 | S | A | 0.0000 | |
| 145 | N | A | -1.8258 | |
| 146 | G | A | -1.6744 | |
| 147 | Q | A | -2.1053 | |
| 148 | P | A | -1.8702 | |
| 149 | E | A | 0.0000 | |
| 150 | N | A | -2.0506 | |
| 151 | N | A | -1.3760 | |
| 152 | Y | A | -1.0719 | |
| 153 | K | A | -0.8876 | |
| 154 | T | A | -0.3620 | |
| 155 | T | A | 0.0000 | |
| 156 | P | A | -0.1049 | |
| 157 | P | A | 0.2139 | |
| 158 | V | A | 0.6726 | |
| 159 | L | A | 1.0815 | |
| 160 | D | A | -0.3431 | |
| 161 | S | A | -1.0519 | |
| 162 | D | A | -1.7912 | |
| 163 | G | A | -0.6750 | |
| 164 | S | A | 0.0000 | |
| 165 | F | A | 0.2989 | |
| 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 | -0.7982 | |
| 173 | V | A | 0.0000 | |
| 174 | D | A | -2.1587 | |
| 175 | K | A | -2.3574 | |
| 176 | S | A | -2.1142 | |
| 177 | R | A | -1.9301 | |
| 178 | W | A | 0.0000 | |
| 179 | Q | A | -2.3174 | |
| 180 | Q | A | -2.1550 | |
| 181 | G | A | -1.3171 | |
| 182 | N | A | -0.9831 | |
| 183 | V | A | 0.0436 | |
| 184 | F | A | 0.0000 | |
| 185 | S | A | 0.0000 | |
| 186 | C | A | 0.0000 | |
| 187 | S | A | -0.7024 | |
| 188 | V | A | 0.0000 | |
| 189 | M | A | -0.1890 | |
| 190 | H | A | 0.0000 | |
| 191 | E | A | -1.2245 | |
| 192 | A | A | -1.5744 | |
| 193 | L | A | -1.3718 | |
| 194 | H | A | -1.7023 | |
| 195 | N | A | -1.5820 | |
| 196 | H | A | -0.9188 | |
| 197 | Y | A | 0.0954 | |
| 198 | T | A | -0.3490 | |
| 199 | Q | A | -0.8380 | |
| 200 | K | A | -0.9698 | |
| 201 | S | A | -0.4766 | |
| 202 | L | A | 0.0000 | |
| 203 | S | A | -0.2089 | |
| 204 | L | A | -0.3605 | |
| 205 | S | A | -0.6066 | |
| 206 | P | A | -1.1779 | |
| 207 | G | A | -1.7014 | |
| 208 | K | A | -2.7010 | |
| 209 | G | A | -2.4476 | |
| 210 | H | A | -2.7371 | |
| 211 | H | A | -2.8672 | |
| 212 | H | A | -2.8319 | |
| 213 | H | A | -2.7499 | |
| 214 | H | A | -2.4387 | |
| 215 | H | A | -1.9360 | |
| 1 | E | B | -0.6447 | |
| 2 | L | B | 0.9989 | |
| 3 | L | B | 1.3501 | |
| 4 | G | B | 0.2518 | |
| 5 | G | B | -0.2066 | |
| 6 | P | B | 0.0000 | |
| 7 | S | B | -0.1261 | |
| 8 | V | B | 0.0000 | |
| 9 | F | B | 1.1067 | |
| 10 | L | B | 0.8733 | |
| 11 | F | B | 1.1438 | |
| 12 | P | B | -0.1853 | |
| 13 | P | B | 0.0000 | |
| 14 | K | B | -2.2327 | |
| 15 | P | B | -1.4454 | |
| 16 | K | B | -1.2452 | |
| 17 | D | B | -1.2746 | |
| 18 | T | B | 0.0000 | |
| 19 | L | B | 0.0000 | |
| 20 | M | B | 0.3209 | |
| 21 | I | B | 1.5398 | |
| 22 | S | B | 0.2250 | |
| 23 | R | B | -0.9932 | |
| 24 | T | B | -0.5903 | |
| 25 | P | B | 0.0000 | |
| 26 | E | B | -1.1270 | |
| 27 | V | B | 0.0000 | |
| 28 | T | B | 0.2157 | |
| 29 | C | B | 0.0000 | |
| 30 | V | B | 0.0000 | |
| 31 | V | B | 0.0000 | |
| 32 | V | B | 0.0000 | |
| 33 | D | B | -0.9146 | |
| 34 | V | B | 0.0000 | |
| 35 | S | B | -2.1461 | |
| 36 | H | B | -2.5981 | |
| 37 | E | B | -2.9821 | |
| 38 | D | B | -2.6230 | |
| 39 | P | B | -2.6937 | |
| 40 | E | B | -3.1203 | |
| 41 | V | B | -2.0082 | |
| 42 | K | B | -2.2258 | |
| 43 | F | B | -1.1736 | |
| 44 | N | B | -1.1805 | |
| 45 | W | B | 0.0000 | |
| 46 | Y | B | -0.6519 | |
| 47 | V | B | -0.8910 | |
| 48 | D | B | -2.1278 | |
| 49 | G | B | -0.8919 | |
| 50 | V | B | 0.5607 | |
| 51 | E | B | -0.7158 | |
| 52 | V | B | -0.5584 | |
| 53 | H | B | -1.8888 | |
| 54 | N | B | -2.1835 | |
| 55 | A | B | -1.8840 | |
| 56 | K | B | -2.3787 | |
| 57 | T | B | -1.8238 | |
| 58 | K | B | -2.1771 | |
| 59 | P | B | -2.3201 | |
| 60 | R | B | -3.5185 | |
| 61 | E | B | -3.7256 | |
| 62 | E | B | -3.3739 | |
| 63 | Q | B | -1.5505 | |
| 64 | Y | B | 0.2649 | |
| 65 | N | B | -0.3752 | |
| 66 | S | B | -0.7641 | |
| 67 | T | B | 0.0000 | |
| 68 | Y | B | 0.0000 | |
| 69 | R | B | -2.4734 | |
| 70 | V | B | 0.0000 | |
| 71 | V | B | -0.8882 | |
| 72 | S | B | 0.0000 | |
| 73 | V | B | 0.0000 | |
| 74 | L | B | 0.0000 | |
| 75 | T | B | -0.6567 | |
| 76 | V | B | 0.0000 | |
| 77 | L | B | 0.8688 | |
| 78 | H | B | -0.0714 | |
| 79 | Q | B | -1.1132 | |
| 80 | D | B | -1.3769 | |
| 81 | W | B | 0.0000 | |
| 82 | L | B | -1.0109 | |
| 83 | N | B | -2.0946 | |
| 84 | G | B | -2.1375 | |
| 85 | K | B | -2.1446 | |
| 86 | E | B | -2.1014 | |
| 87 | Y | B | 0.0000 | |
| 88 | K | B | -1.6796 | |
| 89 | C | B | 0.0000 | |
| 90 | K | B | -1.6211 | |
| 91 | V | B | 0.0000 | |
| 92 | S | B | -1.4825 | |
| 93 | N | B | 0.0000 | |
| 94 | K | B | -2.5844 | |
| 95 | A | B | -1.5094 | |
| 96 | L | B | -0.6647 | |
| 97 | P | B | -0.4982 | |
| 98 | A | B | -0.4384 | |
| 99 | P | B | -0.9065 | |
| 100 | I | B | -0.8028 | |
| 101 | E | B | -2.1372 | |
| 102 | K | B | -1.3195 | |
| 103 | T | B | -1.0517 | |
| 104 | I | B | -0.2221 | |
| 105 | S | B | -1.1339 | |
| 106 | K | B | -1.2828 | |
| 107 | A | B | -1.1701 | |
| 108 | K | B | -2.3582 | |
| 109 | G | B | -1.9794 | |
| 110 | Q | B | -2.1301 | |
| 111 | P | B | -1.7888 | |
| 112 | R | B | -2.0776 | |
| 113 | E | B | -2.6402 | |
| 114 | P | B | 0.0000 | |
| 115 | Q | B | -1.2200 | |
| 116 | V | B | 0.0000 | |
| 117 | Y | B | 0.0000 | |
| 118 | T | B | -0.7657 | |
| 119 | L | B | 0.0000 | |
| 120 | P | B | -0.3810 | |
| 121 | P | B | -0.8593 | |
| 122 | S | B | 0.0000 | |
| 123 | R | B | -2.6888 | |
| 124 | E | B | -2.7970 | |
| 125 | E | B | 0.0000 | |
| 126 | M | B | -1.7395 | |
| 127 | T | B | -1.4468 | |
| 128 | K | B | -1.8647 | |
| 129 | N | B | -2.2700 | |
| 130 | Q | B | -2.0521 | |
| 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 | -0.4671 | |
| 139 | G | B | -0.9629 | |
| 140 | F | B | 0.0000 | |
| 141 | Y | B | -1.0078 | |
| 142 | P | B | 0.0000 | |
| 143 | S | B | -0.1488 | |
| 144 | D | B | -1.0882 | |
| 145 | I | B | 0.0000 | |
| 146 | A | B | -0.6492 | |
| 147 | V | B | 0.0000 | |
| 148 | E | B | -1.0347 | |
| 149 | W | B | 0.0000 | |
| 150 | E | B | -1.5784 | |
| 151 | S | B | 0.0000 | |
| 152 | N | B | -1.8566 | |
| 153 | G | B | -1.7212 | |
| 154 | Q | B | -2.2102 | |
| 155 | P | B | -1.7900 | |
| 156 | E | B | 0.0000 | |
| 157 | N | B | -1.9481 | |
| 158 | N | B | -1.3499 | |
| 159 | Y | B | -1.0088 | |
| 160 | K | B | -0.8827 | |
| 161 | T | B | -0.3092 | |
| 162 | T | B | 0.0000 | |
| 163 | P | B | -0.1349 | |
| 164 | P | B | 0.1912 | |
| 165 | V | B | 0.6552 | |
| 166 | L | B | 1.0266 | |
| 167 | D | B | -0.3631 | |
| 168 | S | B | -1.0585 | |
| 169 | D | B | -1.8108 | |
| 170 | G | B | -0.7111 | |
| 171 | S | B | 0.0000 | |
| 172 | F | B | 0.2650 | |
| 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 | -0.8314 | |
| 180 | V | B | 0.0000 | |
| 181 | D | B | -2.3275 | |
| 182 | K | B | -2.4046 | |
| 183 | S | B | -2.1818 | |
| 184 | R | B | -1.9841 | |
| 185 | W | B | 0.0000 | |
| 186 | Q | B | -2.3622 | |
| 187 | Q | B | -2.1585 | |
| 188 | G | B | -1.3087 | |
| 189 | N | B | -0.9700 | |
| 190 | V | B | 0.0502 | |
| 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 | -1.1445 | |
| 199 | A | B | -1.5841 | |
| 200 | L | B | 0.0000 | |
| 201 | H | B | -1.8300 | |
| 202 | N | B | -1.7062 | |
| 203 | H | B | -1.2435 | |
| 204 | Y | B | -0.4225 | |
| 205 | T | B | -0.6766 | |
| 206 | Q | B | -0.9770 | |
| 207 | K | B | -1.0162 | |
| 208 | S | B | -0.4999 | |
| 209 | L | B | 0.0000 | |
| 210 | S | B | -0.2015 | |
| 211 | L | B | -0.3382 | |
| 212 | S | B | -0.6123 | |
| 213 | P | B | -1.1116 | |
| 214 | G | B | -1.4105 | |
| 215 | K | B | -2.0345 |
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 | -0.8069 | 3.5196 | View | CSV | PDB |
| 4.5 | -0.8648 | 3.5107 | View | CSV | PDB |
| 5.0 | -0.9348 | 3.5061 | View | CSV | PDB |
| 5.5 | -1.0019 | 3.5166 | View | CSV | PDB |
| 6.0 | -1.0493 | 3.5462 | View | CSV | PDB |
| 6.5 | -1.0654 | 3.5947 | View | CSV | PDB |
| 7.0 | -1.0531 | 3.6614 | View | CSV | PDB |
| 7.5 | -1.025 | 3.7409 | View | CSV | PDB |
| 8.0 | -0.9895 | 3.8263 | View | CSV | PDB |
| 8.5 | -0.9489 | 3.9124 | View | CSV | PDB |
| 9.0 | -0.9032 | 3.9946 | 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