| Chain sequence(s) |
A: EKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQ
C: EKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQ B: EKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQEKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQ input PDB |
| Selected Chain(s) | A,B,C |
| 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 (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:51)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/13e89ddde4bf420/tmp/folded.pdb (00:07:51)
[INFO] Main: Simulation completed successfully. (00:10:51)
|
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 | -3.5712 | |
| 2 | K | A | -3.3540 | |
| 3 | T | A | -1.6002 | |
| 4 | L | A | -1.4273 | |
| 5 | C | A | 0.0000 | |
| 6 | D | A | -1.9100 | |
| 7 | V | A | -0.3683 | |
| 8 | C | A | 0.0000 | |
| 9 | L | A | -0.8929 | |
| 10 | K | A | -2.3187 | |
| 11 | E | A | -1.9440 | |
| 12 | C | A | 0.0000 | |
| 13 | S | A | -1.9080 | |
| 14 | E | A | -2.5362 | |
| 15 | F | A | 0.0000 | |
| 16 | S | A | -1.8546 | |
| 17 | A | A | -1.7376 | |
| 18 | A | A | -2.1742 | |
| 19 | L | A | 0.0000 | |
| 20 | N | A | -3.2604 | |
| 21 | E | A | -4.1321 | |
| 22 | L | A | 0.0000 | |
| 23 | K | A | -4.3952 | |
| 24 | E | A | -4.7387 | |
| 25 | D | A | -4.6025 | |
| 26 | L | A | 0.0000 | |
| 27 | E | A | -4.3349 | |
| 28 | T | A | -3.0361 | |
| 29 | N | A | -2.6738 | |
| 30 | A | A | -2.6542 | |
| 31 | K | A | -3.0160 | |
| 32 | E | A | -2.5687 | |
| 33 | L | A | 0.0000 | |
| 34 | A | A | -2.0359 | |
| 35 | G | A | -2.1769 | |
| 36 | M | A | 0.0000 | |
| 37 | K | A | -2.7500 | |
| 38 | K | A | -3.2404 | |
| 39 | N | A | -2.8924 | |
| 40 | N | A | -2.3275 | |
| 41 | N | A | -2.5086 | |
| 42 | A | A | -1.2095 | |
| 43 | V | A | 0.0000 | |
| 44 | A | A | 0.0000 | |
| 45 | F | A | 0.0000 | |
| 46 | Y | A | 0.0000 | |
| 47 | A | A | 0.0000 | |
| 48 | Y | A | -0.5613 | |
| 49 | L | A | 0.0000 | |
| 50 | S | A | -1.0050 | |
| 51 | K | A | -2.0182 | |
| 52 | S | A | -1.1404 | |
| 53 | L | A | -0.6754 | |
| 54 | P | A | -1.1597 | |
| 55 | L | A | 0.0000 | |
| 56 | N | A | -1.7104 | |
| 57 | S | A | -0.7299 | |
| 58 | V | A | -0.7100 | |
| 59 | S | A | -1.3708 | |
| 60 | K | A | -2.2045 | |
| 61 | H | A | -1.6751 | |
| 62 | T | A | -1.1393 | |
| 63 | T | A | -0.8714 | |
| 64 | L | A | 0.0000 | |
| 65 | K | A | -2.4468 | |
| 66 | Y | A | 0.0000 | |
| 67 | D | A | -1.6949 | |
| 68 | L | A | -0.1912 | |
| 69 | V | A | -0.0987 | |
| 70 | D | A | -0.7079 | |
| 71 | L | A | -0.3526 | |
| 72 | N | A | -0.7227 | |
| 73 | L | A | -0.5152 | |
| 74 | G | A | -1.1353 | |
| 75 | N | A | -1.5714 | |
| 76 | G | A | -1.3073 | |
| 77 | Y | A | 0.0000 | |
| 78 | D | A | -2.1309 | |
| 79 | K | A | -2.5600 | |
| 80 | Q | A | -2.5179 | |
| 81 | T | A | -1.6247 | |
| 82 | G | A | 0.0000 | |
| 83 | L | A | -0.9114 | |
| 84 | F | A | 0.0000 | |
| 85 | T | A | -1.6362 | |
| 86 | A | A | 0.0000 | |
| 87 | P | A | -1.9625 | |
| 88 | S | A | -2.7379 | |
| 89 | N | A | -2.9814 | |
| 90 | G | A | -1.6220 | |
| 91 | L | A | 0.0000 | |
| 92 | Y | A | 0.0000 | |
| 93 | V | A | 0.0000 | |
| 94 | F | A | 0.0000 | |
| 95 | N | A | 0.0000 | |
| 96 | V | A | 0.0000 | |
| 97 | A | A | 0.0000 | |
| 98 | T | A | 0.0000 | |
| 99 | G | A | 0.0000 | |
| 100 | A | A | 0.0000 | |
| 101 | Q | A | -1.3885 | |
| 102 | D | A | -2.2894 | |
| 103 | S | A | -1.8145 | |
| 104 | S | A | 0.0000 | |
| 105 | H | A | -0.8790 | |
| 106 | S | A | 0.0000 | |
| 107 | C | A | 0.0000 | |
| 108 | L | A | 0.0000 | |
| 109 | E | A | 0.0000 | |
| 110 | L | A | 0.0000 | |
| 111 | A | A | 0.0000 | |
| 112 | V | A | 0.0000 | |
| 113 | N | A | -1.2430 | |
| 114 | G | A | -0.2227 | |
| 115 | V | A | 1.3197 | |
| 116 | V | A | 0.6863 | |
| 117 | K | A | 0.0304 | |
| 118 | D | A | 0.0000 | |
| 119 | L | A | 0.0000 | |
| 120 | T | A | 0.0000 | |
| 121 | W | A | 0.0000 | |
| 122 | A | A | 0.0000 | |
| 123 | D | A | 0.0000 | |
| 124 | S | A | 0.0000 | |
| 125 | M | A | -1.7444 | |
| 126 | D | A | -2.4456 | |
| 127 | H | A | -2.6602 | |
| 128 | V | A | 0.0000 | |
| 129 | D | A | -2.2708 | |
| 130 | R | A | -1.1925 | |
| 131 | A | A | -0.5238 | |
| 132 | F | A | 0.0000 | |
| 133 | A | A | 0.0000 | |
| 134 | T | A | 0.0000 | |
| 135 | T | A | 0.0000 | |
| 136 | A | A | 0.0093 | |
| 137 | T | A | 0.0000 | |
| 138 | P | A | 0.0000 | |
| 139 | M | A | 0.0000 | |
| 140 | S | A | -0.6824 | |
| 141 | L | A | 0.0000 | |
| 142 | N | A | -3.1936 | |
| 143 | E | A | -3.6329 | |
| 144 | N | A | -3.0901 | |
| 145 | D | A | -2.5498 | |
| 146 | K | A | -1.8828 | |
| 147 | V | A | 0.0000 | |
| 148 | L | A | -0.1704 | |
| 149 | A | A | 0.0000 | |
| 150 | R | A | -0.9570 | |
| 151 | L | A | 0.0000 | |
| 152 | G | A | 0.0000 | |
| 153 | E | A | -1.4755 | |
| 154 | A | A | -1.0117 | |
| 155 | H | A | -1.0265 | |
| 156 | G | A | -1.1470 | |
| 157 | G | A | -1.6313 | |
| 158 | N | A | -2.1320 | |
| 159 | E | A | -1.6722 | |
| 160 | L | A | 0.0000 | |
| 161 | E | A | 0.0000 | |
| 162 | S | A | 0.0000 | |
| 163 | N | A | -1.6108 | |
| 164 | K | A | -1.9672 | |
| 165 | Y | A | -0.8974 | |
| 166 | L | A | 0.0000 | |
| 167 | R | A | -0.8789 | |
| 168 | T | A | 0.0000 | |
| 169 | S | A | 0.0000 | |
| 170 | F | A | 0.0000 | |
| 171 | S | A | 0.0000 | |
| 172 | G | A | 0.0000 | |
| 173 | F | A | 0.0000 | |
| 174 | K | A | 0.0000 | |
| 175 | V | A | 0.0000 | |
| 176 | Q | A | -1.4095 | |
| 1 | E | B | -3.4676 | |
| 2 | K | B | -3.1881 | |
| 3 | T | B | -1.3533 | |
| 4 | L | B | -1.2611 | |
| 5 | C | B | 0.0000 | |
| 6 | D | B | -1.4078 | |
| 7 | V | B | -0.2370 | |
| 8 | C | B | 0.0000 | |
| 9 | L | B | -0.6546 | |
| 10 | K | B | -2.2667 | |
| 11 | E | B | -2.0879 | |
| 12 | C | B | 0.0000 | |
| 13 | S | B | -1.8364 | |
| 14 | E | B | -2.6082 | |
| 15 | F | B | 0.0000 | |
| 16 | S | B | -1.8759 | |
| 17 | A | B | -1.7602 | |
| 18 | A | B | 0.0000 | |
| 19 | L | B | 0.0000 | |
| 20 | N | B | -3.2583 | |
| 21 | E | B | -4.1469 | |
| 22 | L | B | 0.0000 | |
| 23 | K | B | -4.3817 | |
| 24 | E | B | -4.7571 | |
| 25 | D | B | -4.6503 | |
| 26 | L | B | 0.0000 | |
| 27 | E | B | -4.3667 | |
| 28 | T | B | -3.0996 | |
| 29 | N | B | -2.7446 | |
| 30 | A | B | -2.6790 | |
| 31 | K | B | -3.0759 | |
| 32 | E | B | -2.6851 | |
| 33 | L | B | 0.0000 | |
| 34 | A | B | -2.0963 | |
| 35 | G | B | -2.1923 | |
| 36 | M | B | -2.3343 | |
| 37 | K | B | -2.9324 | |
| 38 | K | B | -3.4031 | |
| 39 | N | B | -3.1443 | |
| 40 | N | B | -2.4742 | |
| 41 | N | B | -2.6203 | |
| 42 | A | B | -1.2682 | |
| 43 | V | B | 0.0000 | |
| 44 | A | B | 0.0000 | |
| 45 | F | B | 0.0000 | |
| 46 | Y | B | 0.0000 | |
| 47 | A | B | 0.0000 | |
| 48 | Y | B | -0.5525 | |
| 49 | L | B | 0.0000 | |
| 50 | S | B | -0.8311 | |
| 51 | K | B | -1.9959 | |
| 52 | S | B | -1.1480 | |
| 53 | L | B | -0.6490 | |
| 54 | P | B | -1.1515 | |
| 55 | L | B | 0.0000 | |
| 56 | N | B | -1.7097 | |
| 57 | S | B | -0.7255 | |
| 58 | V | B | -0.6911 | |
| 59 | S | B | -1.3207 | |
| 60 | K | B | -2.1067 | |
| 61 | H | B | -1.6119 | |
| 62 | T | B | -1.1121 | |
| 63 | T | B | -0.8688 | |
| 64 | L | B | 0.0000 | |
| 65 | K | B | -2.4399 | |
| 66 | Y | B | 0.0000 | |
| 67 | D | B | -1.6042 | |
| 68 | L | B | -0.1518 | |
| 69 | V | B | -0.0248 | |
| 70 | D | B | -0.6450 | |
| 71 | L | B | -0.3387 | |
| 72 | N | B | -0.7236 | |
| 73 | L | B | -0.5645 | |
| 74 | G | B | -1.1650 | |
| 75 | N | B | -1.5899 | |
| 76 | G | B | -1.3000 | |
| 77 | Y | B | 0.0000 | |
| 78 | D | B | -2.0610 | |
| 79 | K | B | -2.4372 | |
| 80 | Q | B | -2.4573 | |
| 81 | T | B | -1.5920 | |
| 82 | G | B | 0.0000 | |
| 83 | L | B | -0.7544 | |
| 84 | F | B | 0.0000 | |
| 85 | T | B | -1.6210 | |
| 86 | A | B | 0.0000 | |
| 87 | P | B | -1.9439 | |
| 88 | S | B | -2.7300 | |
| 89 | N | B | -3.0314 | |
| 90 | G | B | -1.6897 | |
| 91 | L | B | 0.0000 | |
| 92 | Y | B | 0.0000 | |
| 93 | V | B | 0.0000 | |
| 94 | F | B | 0.0000 | |
| 95 | N | B | 0.0000 | |
| 96 | V | B | 0.0000 | |
| 97 | A | B | 0.0000 | |
| 98 | T | B | 0.0000 | |
| 99 | G | B | 0.0000 | |
| 100 | A | B | 0.0000 | |
| 101 | Q | B | -1.3229 | |
| 102 | D | B | -2.1906 | |
| 103 | S | B | -1.9459 | |
| 104 | S | B | 0.0000 | |
| 105 | H | B | -0.8977 | |
| 106 | S | B | 0.0000 | |
| 107 | C | B | 0.0000 | |
| 108 | L | B | 0.0000 | |
| 109 | E | B | 0.0000 | |
| 110 | L | B | 0.0000 | |
| 111 | A | B | 0.0000 | |
| 112 | V | B | 0.0000 | |
| 113 | N | B | -1.2777 | |
| 114 | G | B | -0.2377 | |
| 115 | V | B | 1.2809 | |
| 116 | V | B | 0.5983 | |
| 117 | K | B | -0.0534 | |
| 118 | D | B | 0.0000 | |
| 119 | L | B | 0.0000 | |
| 120 | T | B | 0.0000 | |
| 121 | W | B | 0.0000 | |
| 122 | A | B | 0.0000 | |
| 123 | D | B | 0.0000 | |
| 124 | S | B | 0.0000 | |
| 125 | M | B | -2.0441 | |
| 126 | D | B | -2.8807 | |
| 127 | H | B | -2.7603 | |
| 128 | V | B | 0.0000 | |
| 129 | D | B | -2.2126 | |
| 130 | R | B | -1.1357 | |
| 131 | A | B | -0.5017 | |
| 132 | F | B | 0.0000 | |
| 133 | A | B | 0.0000 | |
| 134 | T | B | 0.0000 | |
| 135 | T | B | 0.0000 | |
| 136 | A | B | 0.0094 | |
| 137 | T | B | 0.0000 | |
| 138 | P | B | 0.0000 | |
| 139 | M | B | 0.0000 | |
| 140 | S | B | -0.7158 | |
| 141 | L | B | 0.0000 | |
| 142 | N | B | -3.1770 | |
| 143 | E | B | -3.5647 | |
| 144 | N | B | -3.0540 | |
| 145 | D | B | -2.5217 | |
| 146 | K | B | -1.8537 | |
| 147 | V | B | 0.0000 | |
| 148 | L | B | -0.1771 | |
| 149 | A | B | 0.0000 | |
| 150 | R | B | -0.9696 | |
| 151 | L | B | 0.0000 | |
| 152 | G | B | 0.0000 | |
| 153 | E | B | -1.4724 | |
| 154 | A | B | -1.0076 | |
| 155 | H | B | -1.0330 | |
| 156 | G | B | -1.1724 | |
| 157 | G | B | -1.8238 | |
| 158 | N | B | -2.1098 | |
| 159 | E | B | -1.4967 | |
| 160 | L | B | 0.0000 | |
| 161 | E | B | 0.0000 | |
| 162 | S | B | 0.0000 | |
| 163 | N | B | -1.6621 | |
| 164 | K | B | -2.0001 | |
| 165 | Y | B | -0.9135 | |
| 166 | L | B | 0.0000 | |
| 167 | R | B | -0.8811 | |
| 168 | T | B | 0.0000 | |
| 169 | S | B | 0.0000 | |
| 170 | F | B | 0.0000 | |
| 171 | S | B | 0.0000 | |
| 172 | G | B | 0.0000 | |
| 173 | F | B | 0.0000 | |
| 174 | K | B | 0.0000 | |
| 175 | V | B | 0.0000 | |
| 176 | Q | B | -1.5472 | |
| 1 | E | C | -3.5477 | |
| 2 | K | C | -3.1925 | |
| 3 | T | C | -1.4192 | |
| 4 | L | C | -1.3944 | |
| 5 | C | C | 0.0000 | |
| 6 | D | C | -1.4202 | |
| 7 | V | C | -0.2079 | |
| 8 | C | C | 0.0000 | |
| 9 | L | C | -0.7787 | |
| 10 | K | C | -2.2630 | |
| 11 | E | C | -2.0443 | |
| 12 | C | C | 0.0000 | |
| 13 | S | C | -1.9660 | |
| 14 | E | C | -2.5875 | |
| 15 | F | C | 0.0000 | |
| 16 | S | C | -1.7039 | |
| 17 | A | C | -1.6734 | |
| 18 | A | C | -2.1680 | |
| 19 | L | C | 0.0000 | |
| 20 | N | C | -3.2650 | |
| 21 | E | C | -4.1452 | |
| 22 | L | C | 0.0000 | |
| 23 | K | C | -4.4055 | |
| 24 | E | C | -4.7605 | |
| 25 | D | C | -4.6410 | |
| 26 | L | C | 0.0000 | |
| 27 | E | C | -4.3379 | |
| 28 | T | C | -3.0283 | |
| 29 | N | C | -2.6505 | |
| 30 | A | C | -2.6421 | |
| 31 | K | C | -2.9829 | |
| 32 | E | C | -2.4762 | |
| 33 | L | C | 0.0000 | |
| 34 | A | C | -2.0755 | |
| 35 | G | C | -2.1726 | |
| 36 | M | C | 0.0000 | |
| 37 | K | C | -2.9040 | |
| 38 | K | C | -3.3172 | |
| 39 | N | C | -2.9660 | |
| 40 | N | C | -2.3942 | |
| 41 | N | C | -2.5656 | |
| 42 | A | C | -1.2471 | |
| 43 | V | C | 0.0000 | |
| 44 | A | C | 0.0000 | |
| 45 | F | C | 0.0000 | |
| 46 | Y | C | 0.0000 | |
| 47 | A | C | 0.0000 | |
| 48 | Y | C | -0.6372 | |
| 49 | L | C | 0.0000 | |
| 50 | S | C | -0.8467 | |
| 51 | K | C | -2.0157 | |
| 52 | S | C | -1.1361 | |
| 53 | L | C | -0.6532 | |
| 54 | P | C | -1.1215 | |
| 55 | L | C | 0.0000 | |
| 56 | N | C | -1.6889 | |
| 57 | S | C | -0.7330 | |
| 58 | V | C | -0.7006 | |
| 59 | S | C | -1.3845 | |
| 60 | K | C | -2.1701 | |
| 61 | H | C | -1.4572 | |
| 62 | T | C | -1.0474 | |
| 63 | T | C | -0.8356 | |
| 64 | L | C | 0.0000 | |
| 65 | K | C | -2.4454 | |
| 66 | Y | C | 0.0000 | |
| 67 | D | C | -1.6864 | |
| 68 | L | C | -0.3163 | |
| 69 | V | C | -0.3244 | |
| 70 | D | C | -1.2257 | |
| 71 | L | C | -0.6266 | |
| 72 | N | C | -0.8676 | |
| 73 | L | C | -0.6264 | |
| 74 | G | C | -1.1629 | |
| 75 | N | C | -1.5943 | |
| 76 | G | C | -1.3043 | |
| 77 | Y | C | 0.0000 | |
| 78 | D | C | -2.0792 | |
| 79 | K | C | -2.4466 | |
| 80 | Q | C | -2.4610 | |
| 81 | T | C | -1.5969 | |
| 82 | G | C | 0.0000 | |
| 83 | L | C | -0.7534 | |
| 84 | F | C | 0.0000 | |
| 85 | T | C | -1.6527 | |
| 86 | A | C | 0.0000 | |
| 87 | P | C | -2.0119 | |
| 88 | S | C | -2.7932 | |
| 89 | N | C | -3.0820 | |
| 90 | G | C | -1.6699 | |
| 91 | L | C | 0.0000 | |
| 92 | Y | C | 0.0000 | |
| 93 | V | C | 0.0000 | |
| 94 | F | C | 0.0000 | |
| 95 | N | C | 0.0000 | |
| 96 | V | C | 0.0000 | |
| 97 | A | C | 0.0000 | |
| 98 | T | C | 0.0000 | |
| 99 | G | C | 0.0000 | |
| 100 | A | C | 0.0000 | |
| 101 | Q | C | -1.3003 | |
| 102 | D | C | -2.2020 | |
| 103 | S | C | -1.9042 | |
| 104 | S | C | 0.0000 | |
| 105 | H | C | -0.8509 | |
| 106 | S | C | 0.0000 | |
| 107 | C | C | 0.0000 | |
| 108 | L | C | 0.0000 | |
| 109 | E | C | 0.0000 | |
| 110 | L | C | 0.0000 | |
| 111 | A | C | 0.0000 | |
| 112 | V | C | 0.0000 | |
| 113 | N | C | -1.2536 | |
| 114 | G | C | -0.2020 | |
| 115 | V | C | 1.3594 | |
| 116 | V | C | 0.7656 | |
| 117 | K | C | 0.0761 | |
| 118 | D | C | 0.0000 | |
| 119 | L | C | 0.0000 | |
| 120 | T | C | 0.0000 | |
| 121 | W | C | 0.0000 | |
| 122 | A | C | 0.0000 | |
| 123 | D | C | 0.0000 | |
| 124 | S | C | 0.0000 | |
| 125 | M | C | -2.0094 | |
| 126 | D | C | -3.0147 | |
| 127 | H | C | -2.9235 | |
| 128 | V | C | 0.0000 | |
| 129 | D | C | -2.3183 | |
| 130 | R | C | -1.1758 | |
| 131 | A | C | -0.4949 | |
| 132 | F | C | 0.0000 | |
| 133 | A | C | 0.0000 | |
| 134 | T | C | 0.0000 | |
| 135 | T | C | 0.0000 | |
| 136 | A | C | 0.0093 | |
| 137 | T | C | 0.0000 | |
| 138 | P | C | 0.0000 | |
| 139 | M | C | 0.0000 | |
| 140 | S | C | -0.6877 | |
| 141 | L | C | 0.0000 | |
| 142 | N | C | -3.2779 | |
| 143 | E | C | -3.7812 | |
| 144 | N | C | -3.1612 | |
| 145 | D | C | -2.5797 | |
| 146 | K | C | -1.8769 | |
| 147 | V | C | 0.0000 | |
| 148 | L | C | -0.1589 | |
| 149 | A | C | 0.0000 | |
| 150 | R | C | -0.9347 | |
| 151 | L | C | 0.0000 | |
| 152 | G | C | 0.0000 | |
| 153 | E | C | -1.4629 | |
| 154 | A | C | -1.0154 | |
| 155 | H | C | -1.0669 | |
| 156 | G | C | -1.1501 | |
| 157 | G | C | -1.7283 | |
| 158 | N | C | -1.9464 | |
| 159 | E | C | -1.3984 | |
| 160 | L | C | 0.0000 | |
| 161 | E | C | 0.0000 | |
| 162 | S | C | 0.0000 | |
| 163 | N | C | -1.7125 | |
| 164 | K | C | -2.0851 | |
| 165 | Y | C | -0.9514 | |
| 166 | L | C | 0.0000 | |
| 167 | R | C | -0.8548 | |
| 168 | T | C | 0.0000 | |
| 169 | S | C | 0.0000 | |
| 170 | F | C | 0.0000 | |
| 171 | S | C | 0.0000 | |
| 172 | G | C | 0.0000 | |
| 173 | F | C | 0.0000 | |
| 174 | K | C | 0.0000 | |
| 175 | V | C | 0.0000 | |
| 176 | Q | C | -1.4595 |
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 | -1.0166 | 1.3097 | View | CSV | PDB |
| 4.5 | -1.0873 | 1.3101 | View | CSV | PDB |
| 5.0 | -1.1751 | 1.3114 | View | CSV | PDB |
| 5.5 | -1.2616 | 1.3152 | View | CSV | PDB |
| 6.0 | -1.3244 | 1.3245 | View | CSV | PDB |
| 6.5 | -1.3466 | 1.3419 | View | CSV | PDB |
| 7.0 | -1.3295 | 1.3663 | View | CSV | PDB |
| 7.5 | -1.2877 | 1.3943 | View | CSV | PDB |
| 8.0 | -1.2338 | 1.4237 | View | CSV | PDB |
| 8.5 | -1.1718 | 1.4535 | View | CSV | PDB |
| 9.0 | -1.1012 | 1.4832 | 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