| Chain sequence(s) |
A: EPKSCDKTHTCPPCPAPEAAGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK
B: EPKSCDKTHTCPPCPAPEAAGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK 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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:46)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f3194619832fa02/tmp/folded.pdb (00:07:46)
[INFO] Main: Simulation completed successfully. (00:11:22)
|
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 | -2.4207 | |
| 2 | P | A | -1.9160 | |
| 3 | K | A | -2.4464 | |
| 4 | S | A | -1.7944 | |
| 5 | C | A | -1.4213 | |
| 6 | D | A | -2.7847 | |
| 7 | K | A | -2.6851 | |
| 8 | T | A | -1.6772 | |
| 9 | H | A | -1.8700 | |
| 10 | T | A | -0.7662 | |
| 11 | C | A | -0.1700 | |
| 12 | P | A | -0.3023 | |
| 13 | P | A | -0.3322 | |
| 14 | C | A | 0.0669 | |
| 15 | P | A | -0.5184 | |
| 16 | A | A | -0.8358 | |
| 17 | P | A | -1.1513 | |
| 18 | E | A | -2.0119 | |
| 19 | A | A | -1.4758 | |
| 20 | A | A | -0.9026 | |
| 21 | G | A | -0.9267 | |
| 22 | G | A | -0.9516 | |
| 23 | P | A | 0.0000 | |
| 24 | S | A | -0.5986 | |
| 25 | V | A | 0.0000 | |
| 26 | F | A | 0.1583 | |
| 27 | L | A | 0.0807 | |
| 28 | F | A | 0.0942 | |
| 29 | P | A | -0.5310 | |
| 30 | P | A | 0.0000 | |
| 31 | K | A | -2.3777 | |
| 32 | P | A | -1.4096 | |
| 33 | K | A | -1.3240 | |
| 34 | D | A | 0.0000 | |
| 35 | T | A | 0.0000 | |
| 36 | L | A | 0.0000 | |
| 37 | M | A | 0.2975 | |
| 38 | I | A | 1.5154 | |
| 39 | S | A | 0.1019 | |
| 40 | R | A | -1.1487 | |
| 41 | T | A | -0.6314 | |
| 42 | P | A | 0.0000 | |
| 43 | E | A | -1.2385 | |
| 44 | V | A | 0.0000 | |
| 45 | T | A | -0.2991 | |
| 46 | C | A | 0.0000 | |
| 47 | V | A | 0.0000 | |
| 48 | V | A | 0.0000 | |
| 49 | V | A | -0.7710 | |
| 50 | D | A | -1.5178 | |
| 51 | V | A | 0.0000 | |
| 52 | S | A | -1.9672 | |
| 53 | H | A | -2.5613 | |
| 54 | E | A | -2.9648 | |
| 55 | D | A | -2.5819 | |
| 56 | P | A | -2.6330 | |
| 57 | E | A | -3.0622 | |
| 58 | V | A | -1.9855 | |
| 59 | K | A | -2.2376 | |
| 60 | F | A | -1.1886 | |
| 61 | N | A | -1.1553 | |
| 62 | W | A | 0.0000 | |
| 63 | Y | A | -0.7023 | |
| 64 | V | A | -0.9385 | |
| 65 | D | A | -2.1754 | |
| 66 | G | A | -0.9368 | |
| 67 | V | A | 0.5252 | |
| 68 | E | A | -0.7320 | |
| 69 | V | A | -0.5671 | |
| 70 | H | A | -1.8901 | |
| 71 | N | A | -2.1792 | |
| 72 | A | A | -1.8835 | |
| 73 | K | A | -2.4004 | |
| 74 | T | A | -1.8472 | |
| 75 | K | A | -2.1302 | |
| 76 | P | A | -2.2372 | |
| 77 | R | A | -3.2970 | |
| 78 | E | A | -3.5988 | |
| 79 | E | A | -3.2938 | |
| 80 | Q | A | -1.5729 | |
| 81 | Y | A | 0.2157 | |
| 82 | N | A | -0.6334 | |
| 83 | S | A | -0.9766 | |
| 84 | T | A | -1.6914 | |
| 85 | Y | A | -2.4249 | |
| 86 | R | A | -2.3180 | |
| 87 | V | A | 0.0000 | |
| 88 | V | A | 0.0000 | |
| 89 | S | A | 0.0000 | |
| 90 | V | A | 0.0000 | |
| 91 | L | A | 0.0000 | |
| 92 | T | A | -0.6459 | |
| 93 | V | A | 0.0000 | |
| 94 | L | A | 0.9403 | |
| 95 | H | A | -0.0082 | |
| 96 | Q | A | -1.0209 | |
| 97 | D | A | -1.0685 | |
| 98 | W | A | 0.0000 | |
| 99 | L | A | -0.9524 | |
| 100 | N | A | -2.0348 | |
| 101 | G | A | -2.0940 | |
| 102 | K | A | -2.1437 | |
| 103 | E | A | -2.2255 | |
| 104 | Y | A | 0.0000 | |
| 105 | K | A | -1.5844 | |
| 106 | C | A | 0.0000 | |
| 107 | K | A | -1.4769 | |
| 108 | V | A | 0.0000 | |
| 109 | S | A | -1.4407 | |
| 110 | N | A | 0.0000 | |
| 111 | K | A | -2.5510 | |
| 112 | A | A | -1.4466 | |
| 113 | L | A | -0.5920 | |
| 114 | P | A | -0.4670 | |
| 115 | A | A | -0.3915 | |
| 116 | P | A | -0.8269 | |
| 117 | I | A | -0.5808 | |
| 118 | E | A | -1.8568 | |
| 119 | K | A | -1.2277 | |
| 120 | T | A | -1.1093 | |
| 121 | I | A | -0.3348 | |
| 122 | S | A | -1.2562 | |
| 123 | K | A | -1.2622 | |
| 124 | A | A | -1.1538 | |
| 125 | K | A | -2.3402 | |
| 126 | G | A | -2.0143 | |
| 127 | Q | A | -2.2119 | |
| 128 | P | A | -1.9425 | |
| 129 | R | A | -2.4248 | |
| 130 | E | A | -2.7988 | |
| 131 | P | A | 0.0000 | |
| 132 | Q | A | -1.2424 | |
| 133 | V | A | 0.0000 | |
| 134 | Y | A | 0.0000 | |
| 135 | T | A | -0.8323 | |
| 136 | L | A | 0.0000 | |
| 137 | P | A | -0.3905 | |
| 138 | P | A | -0.8473 | |
| 139 | S | A | 0.0000 | |
| 140 | R | A | -2.6653 | |
| 141 | D | A | -2.7779 | |
| 142 | E | A | 0.0000 | |
| 143 | L | A | -1.7514 | |
| 144 | T | A | -1.4796 | |
| 145 | K | A | -1.9594 | |
| 146 | N | A | -2.3306 | |
| 147 | Q | A | -2.1079 | |
| 148 | V | A | 0.0000 | |
| 149 | S | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | T | A | 0.0000 | |
| 152 | C | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | V | A | 0.0000 | |
| 155 | K | A | -0.4859 | |
| 156 | G | A | -1.0412 | |
| 157 | F | A | 0.0000 | |
| 158 | Y | A | -1.1737 | |
| 159 | P | A | 0.0000 | |
| 160 | S | A | -0.1876 | |
| 161 | D | A | -1.1255 | |
| 162 | I | A | 0.0000 | |
| 163 | A | A | 0.0000 | |
| 164 | V | A | 0.0000 | |
| 165 | E | A | -1.3995 | |
| 166 | W | A | 0.0000 | |
| 167 | E | A | -1.6819 | |
| 168 | S | A | 0.0000 | |
| 169 | N | A | -1.7803 | |
| 170 | G | A | -1.7080 | |
| 171 | Q | A | -2.2560 | |
| 172 | P | A | -1.9379 | |
| 173 | E | A | -1.8338 | |
| 174 | N | A | -2.0298 | |
| 175 | N | A | -1.3156 | |
| 176 | Y | A | -0.9011 | |
| 177 | K | A | -0.5204 | |
| 178 | T | A | -0.1650 | |
| 179 | T | A | 0.0000 | |
| 180 | P | A | -0.0966 | |
| 181 | P | A | 0.1982 | |
| 182 | V | A | 0.7169 | |
| 183 | L | A | 1.0620 | |
| 184 | D | A | -0.3004 | |
| 185 | S | A | -1.0298 | |
| 186 | D | A | -1.8583 | |
| 187 | G | A | -0.8232 | |
| 188 | S | A | 0.0000 | |
| 189 | F | A | 0.2144 | |
| 190 | F | A | 0.0000 | |
| 191 | L | A | 0.0000 | |
| 192 | Y | A | 0.0000 | |
| 193 | S | A | 0.0000 | |
| 194 | K | A | 0.0000 | |
| 195 | L | A | 0.0000 | |
| 196 | T | A | -0.8118 | |
| 197 | V | A | 0.0000 | |
| 198 | D | A | -2.3999 | |
| 199 | K | A | -2.4738 | |
| 200 | S | A | -2.1917 | |
| 201 | R | A | -1.9294 | |
| 202 | W | A | 0.0000 | |
| 203 | Q | A | -2.3385 | |
| 204 | Q | A | -2.0798 | |
| 205 | G | A | -1.0817 | |
| 206 | N | A | -0.6937 | |
| 207 | V | A | 0.4576 | |
| 208 | F | A | 0.0000 | |
| 209 | S | A | -0.9324 | |
| 210 | C | A | 0.0000 | |
| 211 | S | A | 0.0000 | |
| 212 | V | A | 0.0000 | |
| 213 | M | A | 0.0000 | |
| 214 | H | A | 0.0000 | |
| 215 | E | A | -1.2323 | |
| 216 | A | A | -1.6915 | |
| 217 | L | A | 0.0000 | |
| 218 | H | A | -1.8485 | |
| 219 | N | A | -1.7323 | |
| 220 | H | A | -1.2981 | |
| 221 | Y | A | -0.5018 | |
| 222 | T | A | -0.7332 | |
| 223 | Q | A | -1.0941 | |
| 224 | K | A | -1.2193 | |
| 225 | S | A | -0.5214 | |
| 226 | L | A | 0.0000 | |
| 227 | S | A | -0.0290 | |
| 228 | L | A | -0.2803 | |
| 229 | S | A | -0.5890 | |
| 230 | P | A | -1.2283 | |
| 231 | G | A | -1.4130 | |
| 232 | K | A | -2.0285 | |
| 1 | E | B | -2.4129 | |
| 2 | P | B | -1.9143 | |
| 3 | K | B | -2.4423 | |
| 4 | S | B | -1.7687 | |
| 5 | C | B | -1.3930 | |
| 6 | D | B | -2.7760 | |
| 7 | K | B | -2.7255 | |
| 8 | T | B | -1.6875 | |
| 9 | H | B | -1.9719 | |
| 10 | T | B | -0.7872 | |
| 11 | C | B | -0.0438 | |
| 12 | P | B | -0.3098 | |
| 13 | P | B | -0.3539 | |
| 14 | C | B | 0.0214 | |
| 15 | P | B | -0.5278 | |
| 16 | A | B | -0.8241 | |
| 17 | P | B | -1.1424 | |
| 18 | E | B | -2.0118 | |
| 19 | A | B | -1.4791 | |
| 20 | A | B | -0.9025 | |
| 21 | G | B | -0.9325 | |
| 22 | G | B | -0.9616 | |
| 23 | P | B | 0.0000 | |
| 24 | S | B | -0.5837 | |
| 25 | V | B | 0.0000 | |
| 26 | F | B | 0.2242 | |
| 27 | L | B | 0.1364 | |
| 28 | F | B | 0.2770 | |
| 29 | P | B | -0.2588 | |
| 30 | P | B | 0.0000 | |
| 31 | K | B | -1.3681 | |
| 32 | P | B | -0.8356 | |
| 33 | K | B | -0.9442 | |
| 34 | D | B | -1.0236 | |
| 35 | T | B | 0.0000 | |
| 36 | L | B | 0.0000 | |
| 37 | M | B | 0.1824 | |
| 38 | I | B | 1.3909 | |
| 39 | S | B | -0.0465 | |
| 40 | R | B | -1.3534 | |
| 41 | T | B | -0.7019 | |
| 42 | P | B | 0.0000 | |
| 43 | E | B | -1.1690 | |
| 44 | V | B | 0.0000 | |
| 45 | T | B | -0.2996 | |
| 46 | C | B | 0.0000 | |
| 47 | V | B | 0.0000 | |
| 48 | V | B | 0.0000 | |
| 49 | V | B | -0.7646 | |
| 50 | D | B | -1.5105 | |
| 51 | V | B | 0.0000 | |
| 52 | S | B | -1.9779 | |
| 53 | H | B | -2.5722 | |
| 54 | E | B | -2.9797 | |
| 55 | D | B | -2.6138 | |
| 56 | P | B | -2.5182 | |
| 57 | E | B | -3.1016 | |
| 58 | V | B | -2.0151 | |
| 59 | K | B | -2.2184 | |
| 60 | F | B | -1.1582 | |
| 61 | N | B | -1.1170 | |
| 62 | W | B | 0.0000 | |
| 63 | Y | B | -0.6274 | |
| 64 | V | B | -0.8530 | |
| 65 | D | B | -2.0965 | |
| 66 | G | B | -0.8878 | |
| 67 | V | B | 0.5687 | |
| 68 | E | B | -0.6987 | |
| 69 | V | B | -0.5605 | |
| 70 | H | B | -1.8904 | |
| 71 | N | B | -2.1866 | |
| 72 | A | B | -1.9740 | |
| 73 | K | B | -2.5846 | |
| 74 | T | B | -2.2271 | |
| 75 | K | B | -2.9052 | |
| 76 | P | B | -2.6991 | |
| 77 | R | B | -3.7190 | |
| 78 | E | B | -3.8174 | |
| 79 | E | B | -3.3512 | |
| 80 | Q | B | -1.6081 | |
| 81 | Y | B | 0.2173 | |
| 82 | N | B | -0.6255 | |
| 83 | S | B | -0.9751 | |
| 84 | T | B | -1.6926 | |
| 85 | Y | B | -2.4930 | |
| 86 | R | B | -2.4657 | |
| 87 | V | B | 0.0000 | |
| 88 | V | B | 0.0000 | |
| 89 | S | B | 0.0000 | |
| 90 | V | B | 0.0000 | |
| 91 | L | B | 0.0000 | |
| 92 | T | B | -0.7043 | |
| 93 | V | B | 0.0000 | |
| 94 | L | B | 0.8482 | |
| 95 | H | B | -0.1309 | |
| 96 | Q | B | -1.0663 | |
| 97 | D | B | -1.0934 | |
| 98 | W | B | 0.0000 | |
| 99 | L | B | -0.9737 | |
| 100 | N | B | -2.0437 | |
| 101 | G | B | -2.0812 | |
| 102 | K | B | -2.0824 | |
| 103 | E | B | -2.0452 | |
| 104 | Y | B | 0.0000 | |
| 105 | K | B | -1.4763 | |
| 106 | C | B | 0.0000 | |
| 107 | K | B | -1.3510 | |
| 108 | V | B | 0.0000 | |
| 109 | S | B | -1.4052 | |
| 110 | N | B | 0.0000 | |
| 111 | K | B | -2.5605 | |
| 112 | A | B | -1.4586 | |
| 113 | L | B | -0.5917 | |
| 114 | P | B | -0.4640 | |
| 115 | A | B | -0.3794 | |
| 116 | P | B | -0.7836 | |
| 117 | I | B | -0.4813 | |
| 118 | E | B | -1.7279 | |
| 119 | K | B | -1.1008 | |
| 120 | T | B | -0.9988 | |
| 121 | I | B | -0.2613 | |
| 122 | S | B | -1.1924 | |
| 123 | K | B | -1.2307 | |
| 124 | A | B | -1.1464 | |
| 125 | K | B | -2.3490 | |
| 126 | G | B | -2.0124 | |
| 127 | Q | B | -2.2015 | |
| 128 | P | B | -1.9155 | |
| 129 | R | B | -2.3553 | |
| 130 | E | B | -2.7609 | |
| 131 | P | B | 0.0000 | |
| 132 | Q | B | -1.2469 | |
| 133 | V | B | 0.0000 | |
| 134 | Y | B | 0.0000 | |
| 135 | T | B | -0.8039 | |
| 136 | L | B | 0.0000 | |
| 137 | P | B | -0.3670 | |
| 138 | P | B | -0.8539 | |
| 139 | S | B | 0.0000 | |
| 140 | R | B | -2.6691 | |
| 141 | D | B | -2.8006 | |
| 142 | E | B | 0.0000 | |
| 143 | L | B | -1.8190 | |
| 144 | T | B | -1.5636 | |
| 145 | K | B | -2.1003 | |
| 146 | N | B | -2.3709 | |
| 147 | Q | B | -2.1342 | |
| 148 | V | B | 0.0000 | |
| 149 | S | B | 0.0000 | |
| 150 | L | B | 0.0000 | |
| 151 | T | B | 0.0000 | |
| 152 | C | B | 0.0000 | |
| 153 | L | B | 0.0000 | |
| 154 | V | B | 0.0000 | |
| 155 | K | B | -0.4612 | |
| 156 | G | B | 0.0000 | |
| 157 | F | B | 0.0000 | |
| 158 | Y | B | -1.1148 | |
| 159 | P | B | 0.0000 | |
| 160 | S | B | -0.1044 | |
| 161 | D | B | -0.8052 | |
| 162 | I | B | 0.0000 | |
| 163 | A | B | 0.0000 | |
| 164 | V | B | 0.0000 | |
| 165 | E | B | -1.2143 | |
| 166 | W | B | 0.0000 | |
| 167 | E | B | -1.7230 | |
| 168 | S | B | 0.0000 | |
| 169 | N | B | -1.7909 | |
| 170 | G | B | -1.7225 | |
| 171 | Q | B | -2.2542 | |
| 172 | P | B | -1.8744 | |
| 173 | E | B | 0.0000 | |
| 174 | N | B | -1.9294 | |
| 175 | N | B | -1.2548 | |
| 176 | Y | B | -0.8155 | |
| 177 | K | B | -0.4645 | |
| 178 | T | B | -0.1193 | |
| 179 | T | B | 0.0000 | |
| 180 | P | B | -0.1460 | |
| 181 | P | B | 0.2521 | |
| 182 | V | B | 0.7575 | |
| 183 | L | B | 1.1203 | |
| 184 | D | B | -0.2814 | |
| 185 | S | B | -1.0219 | |
| 186 | D | B | -1.8466 | |
| 187 | G | B | -0.8066 | |
| 188 | S | B | 0.0000 | |
| 189 | F | B | 0.2787 | |
| 190 | F | B | 0.0000 | |
| 191 | L | B | 0.0000 | |
| 192 | Y | B | 0.0000 | |
| 193 | S | B | 0.0000 | |
| 194 | K | B | 0.0000 | |
| 195 | L | B | 0.0000 | |
| 196 | T | B | -0.7490 | |
| 197 | V | B | 0.0000 | |
| 198 | D | B | -2.2037 | |
| 199 | K | B | -2.4120 | |
| 200 | S | B | -2.1380 | |
| 201 | R | B | -1.9093 | |
| 202 | W | B | 0.0000 | |
| 203 | Q | B | -2.3183 | |
| 204 | Q | B | -2.0990 | |
| 205 | G | B | -1.1021 | |
| 206 | N | B | -0.7211 | |
| 207 | V | B | 0.4301 | |
| 208 | F | B | 0.0000 | |
| 209 | S | B | 0.0000 | |
| 210 | C | B | 0.0000 | |
| 211 | S | B | 0.0000 | |
| 212 | V | B | 0.0000 | |
| 213 | M | B | 0.0000 | |
| 214 | H | B | 0.0000 | |
| 215 | E | B | -1.1544 | |
| 216 | A | B | -1.6554 | |
| 217 | L | B | 0.0000 | |
| 218 | H | B | -1.8263 | |
| 219 | N | B | -1.7103 | |
| 220 | H | B | -1.2426 | |
| 221 | Y | B | -0.4871 | |
| 222 | T | B | 0.0000 | |
| 223 | Q | B | -1.1723 | |
| 224 | K | B | -1.1218 | |
| 225 | S | B | -0.4663 | |
| 226 | L | B | 0.0000 | |
| 227 | S | B | -0.0289 | |
| 228 | L | B | -0.2804 | |
| 229 | S | B | -0.5767 | |
| 230 | P | B | -1.2342 | |
| 231 | G | B | -1.4130 | |
| 232 | K | B | -2.0303 |
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 | -0.7106 | 5.0396 | View | CSV | PDB |
| 4.5 | -0.7834 | 5.0396 | View | CSV | PDB |
| 5.0 | -0.868 | 5.0396 | View | CSV | PDB |
| 5.5 | -0.9466 | 5.0396 | View | CSV | PDB |
| 6.0 | -1.0011 | 5.0396 | View | CSV | PDB |
| 6.5 | -1.0201 | 5.0396 | View | CSV | PDB |
| 7.0 | -1.0072 | 5.0396 | View | CSV | PDB |
| 7.5 | -0.9754 | 5.0396 | View | CSV | PDB |
| 8.0 | -0.9336 | 5.0396 | View | CSV | PDB |
| 8.5 | -0.8841 | 5.0396 | View | CSV | PDB |
| 9.0 | -0.8269 | 5.0396 | 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