| 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 (00:04:34)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/2b227f6ca211def/tmp/folded.pdb (00:04:34)
[INFO] Main: Simulation completed successfully. (00:08:15)
|
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 | -1.5644 | |
| 2 | I | A | 0.0000 | |
| 3 | A | A | -0.0696 | |
| 4 | V | A | 0.0000 | |
| 5 | L | A | 0.3645 | |
| 6 | L | A | -0.6856 | |
| 7 | R | A | -1.4992 | |
| 8 | D | A | -1.5016 | |
| 9 | P | A | 0.0000 | |
| 10 | T | A | -0.8592 | |
| 11 | V | A | -0.8449 | |
| 12 | E | A | -1.2910 | |
| 13 | E | A | -0.9266 | |
| 14 | I | A | -0.6572 | |
| 15 | W | A | 0.1347 | |
| 16 | I | A | 0.2915 | |
| 17 | D | A | -1.7918 | |
| 18 | K | A | -2.0988 | |
| 19 | S | A | -1.3774 | |
| 20 | A | A | 0.0000 | |
| 21 | T | A | 0.0000 | |
| 22 | L | A | 0.0000 | |
| 23 | V | A | 0.0000 | |
| 24 | C | A | 0.0000 | |
| 25 | E | A | -0.3620 | |
| 26 | V | A | 0.0000 | |
| 27 | L | A | -0.0413 | |
| 28 | S | A | 0.0000 | |
| 29 | T | A | -0.4467 | |
| 30 | V | A | 0.0967 | |
| 31 | S | A | -0.0693 | |
| 32 | A | A | -0.1751 | |
| 33 | G | A | -0.5575 | |
| 34 | V | A | 0.0015 | |
| 35 | V | A | 0.3298 | |
| 36 | V | A | 0.4673 | |
| 37 | S | A | 0.3868 | |
| 38 | W | A | 0.0000 | |
| 39 | M | A | -0.7440 | |
| 40 | V | A | 0.0000 | |
| 41 | N | A | -1.9132 | |
| 42 | G | A | -1.4959 | |
| 43 | K | A | -1.6399 | |
| 44 | V | A | 0.0305 | |
| 45 | R | A | -1.2395 | |
| 46 | N | A | -2.1923 | |
| 47 | E | A | -2.5767 | |
| 48 | G | A | -1.9803 | |
| 49 | V | A | -1.6241 | |
| 50 | Q | A | -1.7927 | |
| 51 | M | A | -0.5244 | |
| 52 | E | A | -1.3729 | |
| 53 | P | A | -0.9193 | |
| 54 | T | A | -0.5953 | |
| 55 | K | A | -1.1525 | |
| 56 | M | A | -0.3262 | |
| 57 | S | A | -0.8117 | |
| 58 | G | A | -1.3772 | |
| 59 | N | A | -1.9117 | |
| 60 | Q | A | -1.6562 | |
| 61 | T | A | -0.9870 | |
| 62 | Y | A | -0.1105 | |
| 63 | L | A | -0.1965 | |
| 64 | T | A | 0.0000 | |
| 65 | I | A | -0.5554 | |
| 66 | S | A | 0.0000 | |
| 67 | R | A | -1.4492 | |
| 68 | L | A | 0.0000 | |
| 69 | T | A | -0.8451 | |
| 70 | S | A | 0.0000 | |
| 71 | S | A | -1.2565 | |
| 72 | V | A | -1.6406 | |
| 73 | E | A | -2.5161 | |
| 74 | E | A | -1.6691 | |
| 75 | W | A | 0.0000 | |
| 76 | Q | A | -2.0165 | |
| 77 | S | A | -1.5332 | |
| 78 | G | A | -1.7818 | |
| 79 | V | A | -1.3515 | |
| 80 | E | A | -1.9877 | |
| 81 | Y | A | 0.0000 | |
| 82 | T | A | 0.0000 | |
| 83 | C | A | 0.0000 | |
| 84 | S | A | 0.1146 | |
| 85 | A | A | 0.0000 | |
| 86 | K | A | -0.9015 | |
| 87 | Q | A | -1.1779 | |
| 88 | D | A | -1.5410 | |
| 89 | Q | A | -1.7602 | |
| 90 | S | A | -1.2199 | |
| 91 | S | A | -1.1584 | |
| 92 | T | A | -0.6331 | |
| 93 | P | A | -0.1881 | |
| 94 | V | A | 0.3009 | |
| 95 | V | A | 0.3498 | |
| 96 | K | A | -1.0297 | |
| 97 | R | A | -2.3009 | |
| 98 | T | A | -2.1076 | |
| 99 | R | A | -2.5467 | |
| 100 | K | A | -1.8628 | |
| 101 | A | A | -1.9438 | |
| 102 | R | A | -2.5474 | |
| 103 | G | A | -2.2268 | |
| 104 | Q | A | -2.4574 | |
| 105 | P | A | -2.3617 | |
| 106 | R | A | -3.1735 | |
| 107 | E | A | -3.2519 | |
| 108 | P | A | 0.0000 | |
| 109 | Q | A | -1.4580 | |
| 110 | V | A | 0.0000 | |
| 111 | Y | A | 0.0000 | |
| 112 | T | A | -0.7483 | |
| 113 | L | A | 0.0000 | |
| 114 | P | A | -0.3240 | |
| 115 | P | A | 0.0000 | |
| 116 | S | A | 0.0000 | |
| 117 | R | A | -2.6906 | |
| 118 | E | A | -2.8643 | |
| 119 | E | A | 0.0000 | |
| 120 | M | A | -1.9293 | |
| 121 | T | A | -1.6255 | |
| 122 | K | A | -2.1794 | |
| 123 | N | A | -2.4657 | |
| 124 | Q | A | -2.2040 | |
| 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 | -0.6210 | |
| 133 | G | A | -1.2548 | |
| 134 | F | A | 0.0000 | |
| 135 | Y | A | -1.6386 | |
| 136 | P | A | 0.0000 | |
| 137 | S | A | -0.7680 | |
| 138 | D | A | -1.8230 | |
| 139 | I | A | -0.9085 | |
| 140 | A | A | -0.6540 | |
| 141 | V | A | 0.0000 | |
| 142 | E | A | -1.8286 | |
| 143 | W | A | 0.0000 | |
| 144 | E | A | -1.7977 | |
| 145 | S | A | 0.0000 | |
| 146 | N | A | -1.8400 | |
| 147 | G | A | -1.7289 | |
| 148 | Q | A | -2.2114 | |
| 149 | P | A | -1.9342 | |
| 150 | E | A | 0.0000 | |
| 151 | N | A | -2.0359 | |
| 152 | N | A | -1.2956 | |
| 153 | Y | A | -0.9958 | |
| 154 | K | A | -0.9634 | |
| 155 | T | A | -0.4233 | |
| 156 | T | A | 0.0000 | |
| 157 | P | A | -0.2277 | |
| 158 | P | A | 0.0373 | |
| 159 | V | A | 0.6083 | |
| 160 | L | A | 0.9439 | |
| 161 | D | A | -0.4345 | |
| 162 | S | A | -1.1179 | |
| 163 | D | A | -1.8732 | |
| 164 | G | A | -0.8903 | |
| 165 | S | A | 0.0000 | |
| 166 | F | A | 0.0031 | |
| 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 | -0.8413 | |
| 174 | V | A | 0.0000 | |
| 175 | D | A | -2.4681 | |
| 176 | K | A | -2.6660 | |
| 177 | S | A | -2.2677 | |
| 178 | R | A | -2.0461 | |
| 179 | W | A | 0.0000 | |
| 180 | Q | A | -2.4241 | |
| 181 | Q | A | -2.1653 | |
| 182 | G | A | -1.2730 | |
| 183 | N | A | -0.8748 | |
| 184 | V | A | 0.0591 | |
| 185 | F | A | 0.0000 | |
| 186 | S | A | 0.0000 | |
| 187 | C | A | 0.0000 | |
| 188 | S | A | -0.9465 | |
| 189 | V | A | 0.0000 | |
| 190 | M | A | 0.0000 | |
| 191 | H | A | 0.0000 | |
| 192 | E | A | -1.6988 | |
| 193 | A | A | -2.0451 | |
| 194 | L | A | -1.8492 | |
| 195 | H | A | -1.9444 | |
| 196 | N | A | -1.9289 | |
| 197 | H | A | -1.5841 | |
| 198 | Y | A | -0.5617 | |
| 199 | T | A | -0.7784 | |
| 200 | Q | A | -1.2341 | |
| 201 | K | A | -1.0303 | |
| 202 | S | A | -0.5140 | |
| 203 | L | A | 0.0000 | |
| 204 | S | A | -0.2272 | |
| 205 | L | A | -0.4284 | |
| 206 | S | A | -0.6309 | |
| 207 | P | A | -1.1905 | |
| 208 | G | A | -1.7121 | |
| 209 | K | A | -2.6782 | |
| 210 | G | A | -2.4512 | |
| 211 | H | A | -2.7119 | |
| 212 | H | A | -2.8610 | |
| 213 | H | A | -2.8132 | |
| 214 | H | A | -2.7501 | |
| 215 | H | A | -2.4338 | |
| 216 | H | A | -1.9371 | |
| 1 | E | B | -1.1832 | |
| 2 | L | B | 0.1855 | |
| 3 | L | B | 0.7241 | |
| 4 | G | B | -0.1230 | |
| 5 | G | B | -0.2126 | |
| 6 | P | B | 0.0000 | |
| 7 | S | B | -0.0562 | |
| 8 | V | B | 0.0000 | |
| 9 | F | B | 1.1008 | |
| 10 | L | B | 0.8800 | |
| 11 | F | B | 1.1801 | |
| 12 | P | B | -0.1186 | |
| 13 | P | B | 0.0000 | |
| 14 | K | B | -1.8757 | |
| 15 | P | B | -1.2745 | |
| 16 | K | B | -1.0953 | |
| 17 | D | B | -1.1177 | |
| 18 | T | B | 0.0000 | |
| 19 | L | B | 0.0000 | |
| 20 | M | B | 0.3574 | |
| 21 | I | B | 1.5107 | |
| 22 | S | B | 0.2119 | |
| 23 | R | B | -0.8118 | |
| 24 | T | B | -0.5532 | |
| 25 | P | B | 0.0000 | |
| 26 | E | B | -0.9135 | |
| 27 | V | B | 0.0000 | |
| 28 | T | B | 0.2730 | |
| 29 | C | B | 0.0000 | |
| 30 | V | B | 0.0000 | |
| 31 | V | B | 0.0000 | |
| 32 | V | B | 0.0000 | |
| 33 | D | B | -1.0729 | |
| 34 | V | B | 0.0000 | |
| 35 | S | B | -2.2053 | |
| 36 | H | B | -2.5728 | |
| 37 | E | B | -2.9588 | |
| 38 | D | B | -2.5799 | |
| 39 | P | B | -2.6567 | |
| 40 | E | B | -3.0856 | |
| 41 | V | B | -1.9892 | |
| 42 | K | B | -2.2387 | |
| 43 | F | B | -1.1952 | |
| 44 | N | B | -1.1639 | |
| 45 | W | B | 0.0000 | |
| 46 | Y | B | -0.6027 | |
| 47 | V | B | -0.8365 | |
| 48 | D | B | -2.0860 | |
| 49 | G | B | -0.8573 | |
| 50 | V | B | 0.6004 | |
| 51 | E | B | -0.6603 | |
| 52 | V | B | -0.5235 | |
| 53 | H | B | -1.8777 | |
| 54 | N | B | -2.1809 | |
| 55 | A | B | -1.8901 | |
| 56 | K | B | -2.4508 | |
| 57 | T | B | -1.9288 | |
| 58 | K | B | -2.3690 | |
| 59 | P | B | -2.3522 | |
| 60 | R | B | -3.4137 | |
| 61 | E | B | -3.6990 | |
| 62 | E | B | -3.3551 | |
| 63 | Q | B | -1.5612 | |
| 64 | Y | B | 0.2182 | |
| 65 | N | B | -0.6044 | |
| 66 | S | B | -0.9859 | |
| 67 | T | B | -1.7436 | |
| 68 | Y | B | 0.0000 | |
| 69 | R | B | -2.5370 | |
| 70 | V | B | 0.0000 | |
| 71 | V | B | -0.9462 | |
| 72 | S | B | 0.0000 | |
| 73 | V | B | 0.0000 | |
| 74 | L | B | 0.0000 | |
| 75 | T | B | -0.6193 | |
| 76 | V | B | 0.0000 | |
| 77 | L | B | 0.6297 | |
| 78 | H | B | 0.0000 | |
| 79 | Q | B | -1.1755 | |
| 80 | D | B | -1.4779 | |
| 81 | W | B | 0.0000 | |
| 82 | L | B | -0.9950 | |
| 83 | N | B | -2.0907 | |
| 84 | G | B | -2.1006 | |
| 85 | K | B | -2.1604 | |
| 86 | E | B | -2.0216 | |
| 87 | Y | B | 0.0000 | |
| 88 | K | B | -1.6189 | |
| 89 | C | B | 0.0000 | |
| 90 | K | B | -1.6070 | |
| 91 | V | B | 0.0000 | |
| 92 | S | B | -1.4900 | |
| 93 | N | B | 0.0000 | |
| 94 | K | B | -2.5505 | |
| 95 | A | B | -1.1500 | |
| 96 | L | B | -0.6118 | |
| 97 | P | B | -0.4727 | |
| 98 | A | B | -0.4413 | |
| 99 | P | B | -0.9841 | |
| 100 | I | B | -0.8021 | |
| 101 | E | B | -2.1101 | |
| 102 | K | B | -1.3096 | |
| 103 | T | B | -1.0254 | |
| 104 | I | B | -0.1896 | |
| 105 | S | B | -1.1264 | |
| 106 | K | B | -1.2586 | |
| 107 | A | B | -1.1512 | |
| 108 | K | B | -2.3460 | |
| 109 | G | B | -1.9595 | |
| 110 | Q | B | -2.1060 | |
| 111 | P | B | -1.7156 | |
| 112 | R | B | -1.9523 | |
| 113 | E | B | -2.5901 | |
| 114 | P | B | 0.0000 | |
| 115 | Q | B | -1.3224 | |
| 116 | V | B | 0.0000 | |
| 117 | Y | B | 0.0000 | |
| 118 | T | B | -0.7403 | |
| 119 | L | B | 0.0000 | |
| 120 | P | B | -0.3225 | |
| 121 | P | B | 0.0000 | |
| 122 | S | B | -1.5287 | |
| 123 | R | B | -2.7045 | |
| 124 | E | B | -2.8694 | |
| 125 | E | B | 0.0000 | |
| 126 | M | B | -1.8994 | |
| 127 | T | B | -1.6127 | |
| 128 | K | B | -2.1527 | |
| 129 | N | B | -2.4571 | |
| 130 | Q | B | -2.2273 | |
| 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 | -0.5148 | |
| 139 | G | B | -0.9813 | |
| 140 | F | B | 0.0000 | |
| 141 | Y | B | -0.9700 | |
| 142 | P | B | 0.0000 | |
| 143 | S | B | -0.1456 | |
| 144 | D | B | -0.9450 | |
| 145 | I | B | -0.4834 | |
| 146 | A | B | -0.5118 | |
| 147 | V | B | 0.0000 | |
| 148 | E | B | -1.0950 | |
| 149 | W | B | 0.0000 | |
| 150 | E | B | -1.7035 | |
| 151 | S | B | 0.0000 | |
| 152 | N | B | -1.8730 | |
| 153 | G | B | -1.7619 | |
| 154 | Q | B | -2.2697 | |
| 155 | P | B | -1.9251 | |
| 156 | E | B | -1.8300 | |
| 157 | N | B | -2.0872 | |
| 158 | N | B | -1.4726 | |
| 159 | Y | B | -1.0427 | |
| 160 | K | B | -0.8580 | |
| 161 | T | B | -0.2943 | |
| 162 | T | B | 0.0000 | |
| 163 | P | B | -0.1447 | |
| 164 | P | B | 0.1214 | |
| 165 | V | B | 0.4113 | |
| 166 | L | B | 0.5979 | |
| 167 | D | B | -0.5701 | |
| 168 | S | B | -1.1584 | |
| 169 | D | B | -1.8984 | |
| 170 | G | B | -0.8838 | |
| 171 | S | B | 0.0000 | |
| 172 | F | B | 0.1411 | |
| 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 | -0.8995 | |
| 180 | V | B | 0.0000 | |
| 181 | D | B | -2.4575 | |
| 182 | K | B | -2.5868 | |
| 183 | S | B | -2.1974 | |
| 184 | R | B | -1.9920 | |
| 185 | W | B | 0.0000 | |
| 186 | Q | B | -2.2453 | |
| 187 | Q | B | -2.1049 | |
| 188 | G | B | -1.2231 | |
| 189 | N | B | -0.8496 | |
| 190 | V | B | 0.0324 | |
| 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 | -1.0425 | |
| 199 | A | B | -1.5294 | |
| 200 | L | B | 0.0000 | |
| 201 | H | B | -1.8285 | |
| 202 | N | B | -1.7015 | |
| 203 | H | B | -0.9955 | |
| 204 | Y | B | -0.4417 | |
| 205 | T | B | 0.0000 | |
| 206 | Q | B | -0.9183 | |
| 207 | K | B | -0.9681 | |
| 208 | S | B | -0.4952 | |
| 209 | L | B | 0.0000 | |
| 210 | S | B | -0.2032 | |
| 211 | L | B | -0.3668 | |
| 212 | S | B | -0.6129 | |
| 213 | P | B | -1.2230 | |
| 214 | G | B | -1.4285 | |
| 215 | K | B | -2.0292 |
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 | -0.8277 | 3.565 | View | CSV | PDB |
| 4.5 | -0.8916 | 3.5545 | View | CSV | PDB |
| 5.0 | -0.9677 | 3.5526 | View | CSV | PDB |
| 5.5 | -1.0393 | 3.5681 | View | CSV | PDB |
| 6.0 | -1.0892 | 3.603 | View | CSV | PDB |
| 6.5 | -1.1062 | 3.6565 | View | CSV | PDB |
| 7.0 | -1.0943 | 3.7251 | View | CSV | PDB |
| 7.5 | -1.0667 | 3.8022 | View | CSV | PDB |
| 8.0 | -1.0317 | 3.8822 | View | CSV | PDB |
| 8.5 | -0.9913 | 3.9617 | View | CSV | PDB |
| 9.0 | -0.9453 | 4.0369 | 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