| Chain sequence(s) |
A: GPVPPSTALRELIEELVNITQAPLCNGSMVWSINAGMYCAALESLINVSGCSAIEKTQRMLSGFCPHSLHVRDTKIEVAQFVKDLLLHLKKLFREGQF
C: QPPVTNLSVSVENLCTVIWTWNPPEGASSNCSLWYFSHFGQDKKIAPETRRSIEVPLNERICLQVGSQCILVEKCISPPEGPESAVTELQCIWHNLSYMKCSWLPGRPDTNYTLYYWHRSLEKIHQCENIFREGQYFGCSFDLTKHSVQIMVKDNAGKIKPSFNIVPLTSRVKPDPPHIKNLSFHNDDLYVQWENPQNFISRCLFYEVEVNNTETHNVFYVQEAKCENPEFERNVENTSCFMVPGVLPDTLNTVRIRVKTNKLCYEDDKLWSNWSQEMSIGKKRNS B: DPFKVLQEPTCVSDYMSISTCEWKMNGPTQCSTELRLLYQLVFLLSEAHTCIPENNGGAGCVCHLLMDDVVSADQYTLDLWAGQQLLWKGSFKPSEHVKPRAPGNLTVHTQVSDTLLLTWSNPYPPDNYLYNHLTYAVNIWSENDPADFRIYQVTYLEPSLRIAASTLKSGISYRARVRAWAQCYNTTWSEWSPSTKW input PDB |
| Selected Chain(s) | A,C,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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:39)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/1f775369a0e1b6b/tmp/folded.pdb (00:11:39)
[INFO] agg3D: pKa-ANI pKa not used for chain ['B'] res D-1. Residue not found on pKa
data. (00:14:51)
[INFO] agg3D: pKa-ANI pKa not used for chain ['B'] res D-1. Residue not found on pKa
data. (00:14:51)
[INFO] agg3D: pKa-ANI pKa not used for chain ['B'] res D-1. Residue not found on pKa
data. (00:14:51)
[INFO] agg3D: pKa-ANI pKa not used for chain ['B'] res D-1. Residue not found on pKa
data. (00:14:51)
[INFO] agg3D: pKa-ANI pKa not used for chain ['B'] res D-1. Residue not found on pKa
data. (00:14:52)
[INFO] agg3D: pKa-ANI pKa not used for chain ['B'] res D-1. Residue not found on pKa
data. (00:14:52)
[INFO] agg3D: pKa-ANI pKa not used for chain ['B'] res D-1. Residue not found on pKa
data. (00:14:52)
[INFO] agg3D: pKa-ANI pKa not used for chain ['B'] res D-1. Residue not found on pKa
data. (00:14:52)
[INFO] agg3D: pKa-ANI pKa not used for chain ['B'] res D-1. Residue not found on pKa
data. (00:14:53)
[INFO] agg3D: pKa-ANI pKa not used for chain ['B'] res D-1. Residue not found on pKa
data. (00:14:53)
[INFO] agg3D: pKa-ANI pKa not used for chain ['B'] res D-1. Residue not found on pKa
data. (00:14:53)
[INFO] Main: Simulation completed successfully. (00:15:49)
|
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 |
|---|---|---|---|---|
| 2 | G | A | -0.7240 | |
| 3 | P | A | -0.8069 | |
| 4 | V | A | -0.7013 | |
| 5 | P | A | -0.4964 | |
| 6 | P | A | -0.0061 | |
| 7 | S | A | 0.0292 | |
| 8 | T | A | 0.0000 | |
| 9 | A | A | 0.2288 | |
| 10 | L | A | 0.0000 | |
| 11 | R | A | 0.0000 | |
| 12 | E | A | 0.0000 | |
| 13 | L | A | 0.0000 | |
| 14 | I | A | 0.0000 | |
| 15 | E | A | -1.0675 | |
| 16 | E | A | -1.2061 | |
| 17 | L | A | 0.0000 | |
| 18 | V | A | -1.2279 | |
| 19 | N | A | -2.0436 | |
| 20 | I | A | -1.0063 | |
| 21 | T | A | -1.2704 | |
| 22 | Q | A | -1.4915 | |
| 26 | A | A | -0.3653 | |
| 27 | P | A | -0.6182 | |
| 28 | L | A | 0.0000 | |
| 29 | C | A | 0.0000 | |
| 30 | N | A | -1.4176 | |
| 31 | G | A | -1.1084 | |
| 32 | S | A | -0.6968 | |
| 33 | M | A | -0.4114 | |
| 34 | V | A | 0.0000 | |
| 35 | W | A | -0.4155 | |
| 36 | S | A | -0.1248 | |
| 37 | I | A | 0.7584 | |
| 38 | N | A | -0.8054 | |
| 41 | A | A | 0.2053 | |
| 42 | G | A | 0.3872 | |
| 43 | M | A | 1.2826 | |
| 44 | Y | A | 0.6557 | |
| 45 | C | A | 0.2534 | |
| 46 | A | A | 0.4131 | |
| 47 | A | A | 0.0000 | |
| 48 | L | A | 0.1242 | |
| 49 | E | A | -0.6422 | |
| 50 | S | A | 0.0000 | |
| 51 | L | A | 0.0000 | |
| 52 | I | A | 0.2560 | |
| 53 | N | A | -0.6351 | |
| 54 | V | A | -0.4716 | |
| 55 | S | A | -0.5700 | |
| 56 | G | A | -0.8896 | |
| 57 | C | A | -0.5223 | |
| 58 | S | A | -0.6365 | |
| 59 | A | A | -0.3765 | |
| 60 | I | A | 0.0000 | |
| 61 | E | A | -0.9109 | |
| 62 | K | A | -1.0459 | |
| 63 | T | A | 0.0000 | |
| 64 | Q | A | 0.0000 | |
| 65 | R | A | 0.0000 | |
| 66 | M | A | 0.0000 | |
| 67 | L | A | 0.0000 | |
| 68 | S | A | -0.2412 | |
| 69 | G | A | -0.4268 | |
| 70 | F | A | 0.5899 | |
| 71 | C | A | 0.1005 | |
| 72 | P | A | -0.6541 | |
| 73 | H | A | -1.0982 | |
| 82 | S | A | -0.6048 | |
| 83 | L | A | -0.2109 | |
| 84 | H | A | -0.4807 | |
| 85 | V | A | 0.3042 | |
| 86 | R | A | -1.6806 | |
| 87 | D | A | -2.3680 | |
| 88 | T | A | 0.0000 | |
| 89 | K | A | -0.7016 | |
| 90 | I | A | -0.3863 | |
| 91 | E | A | -1.0138 | |
| 92 | V | A | 0.0000 | |
| 93 | A | A | -1.1108 | |
| 94 | Q | A | -1.6851 | |
| 95 | F | A | 0.0000 | |
| 96 | V | A | 0.0000 | |
| 97 | K | A | -1.9834 | |
| 98 | D | A | -2.2971 | |
| 99 | L | A | -0.9595 | |
| 100 | L | A | 0.0000 | |
| 101 | L | A | -0.6354 | |
| 102 | H | A | -1.0030 | |
| 103 | L | A | 0.0000 | |
| 104 | K | A | 0.0000 | |
| 105 | K | A | -1.9392 | |
| 106 | L | A | -1.2814 | |
| 107 | F | A | 0.0000 | |
| 108 | R | A | -2.0287 | |
| 109 | E | A | -2.6273 | |
| 110 | G | A | -1.7125 | |
| 111 | Q | A | -0.8190 | |
| 112 | F | A | 1.2967 | |
| -1 | D | B | -2.0048 | |
| 0 | P | B | -1.3215 | |
| 1 | F | B | -0.4586 | |
| 2 | K | B | -1.3242 | |
| 3 | V | B | -0.8319 | |
| 4 | L | B | -0.8976 | |
| 5 | Q | B | -2.3197 | |
| 6 | E | B | -2.3851 | |
| 7 | P | B | -1.7016 | |
| 8 | T | B | -1.1271 | |
| 9 | C | B | 0.0000 | |
| 10 | V | B | -0.3719 | |
| 11 | S | B | 0.0000 | |
| 12 | D | B | -0.5130 | |
| 13 | Y | B | 0.0000 | |
| 14 | M | B | -0.1209 | |
| 15 | S | B | 0.1002 | |
| 16 | I | B | 0.7693 | |
| 17 | S | B | 0.0000 | |
| 18 | T | B | -0.0855 | |
| 19 | C | B | 0.0000 | |
| 20 | E | B | -2.0392 | |
| 21 | W | B | 0.0000 | |
| 22 | K | B | -2.4830 | |
| 23 | M | B | 0.0000 | |
| 24 | N | B | -1.9129 | |
| 25 | G | B | -1.2897 | |
| 26 | P | B | -1.2096 | |
| 27 | T | B | 0.0000 | |
| 28 | Q | B | -2.1654 | |
| 29 | C | B | 0.0000 | |
| 30 | S | B | -1.1033 | |
| 31 | T | B | -0.9340 | |
| 32 | E | B | -0.9971 | |
| 33 | L | B | 0.0000 | |
| 34 | R | B | -0.2201 | |
| 35 | L | B | 0.0000 | |
| 36 | L | B | -0.1197 | |
| 37 | Y | B | 0.0000 | |
| 38 | Q | B | -0.5326 | |
| 39 | L | B | 0.4795 | |
| 40 | V | B | 1.2869 | |
| 41 | F | B | 1.5511 | |
| 42 | L | B | 2.4391 | |
| 43 | L | B | 2.1750 | |
| 44 | S | B | 0.5329 | |
| 45 | E | B | -1.3284 | |
| 46 | A | B | -0.9881 | |
| 47 | H | B | -0.8758 | |
| 48 | T | B | 0.1797 | |
| 49 | C | B | 0.0000 | |
| 50 | I | B | 1.2323 | |
| 51 | P | B | 0.0000 | |
| 52 | E | B | -2.4781 | |
| 53 | N | B | -2.8944 | |
| 54 | N | B | -2.4001 | |
| 55 | G | B | -1.6111 | |
| 56 | G | B | -1.6397 | |
| 57 | A | B | -1.4221 | |
| 58 | G | B | -2.0740 | |
| 59 | C | B | 0.0000 | |
| 60 | V | B | -1.2961 | |
| 61 | C | B | 0.0000 | |
| 62 | H | B | -0.0599 | |
| 63 | L | B | 0.0000 | |
| 64 | L | B | 1.1689 | |
| 65 | M | B | -0.0492 | |
| 66 | D | B | -1.5198 | |
| 67 | D | B | -1.0785 | |
| 68 | V | B | 0.0000 | |
| 69 | V | B | 0.0000 | |
| 70 | S | B | -0.3838 | |
| 71 | A | B | -0.3619 | |
| 72 | D | B | 0.0000 | |
| 73 | Q | B | -0.6635 | |
| 74 | Y | B | 0.0000 | |
| 75 | T | B | -0.5125 | |
| 76 | L | B | 0.0000 | |
| 77 | D | B | -0.5466 | |
| 78 | L | B | 0.0000 | |
| 79 | W | B | 0.1120 | |
| 80 | A | B | -0.4673 | |
| 81 | G | B | -1.3176 | |
| 82 | Q | B | -1.4328 | |
| 83 | Q | B | -0.5690 | |
| 84 | L | B | 1.3296 | |
| 85 | L | B | 1.6141 | |
| 86 | W | B | -0.1665 | |
| 87 | K | B | -1.1918 | |
| 88 | G | B | -1.1373 | |
| 89 | S | B | -0.8168 | |
| 90 | F | B | 0.0000 | |
| 91 | K | B | -1.1345 | |
| 92 | P | B | 0.0000 | |
| 93 | S | B | 0.0000 | |
| 94 | E | B | -1.5238 | |
| 95 | H | B | -1.4721 | |
| 96 | V | B | 0.0000 | |
| 97 | K | B | -1.5042 | |
| 98 | P | B | 0.0000 | |
| 99 | R | B | -1.3326 | |
| 100 | A | B | -1.2222 | |
| 101 | P | B | 0.0000 | |
| 102 | G | B | -0.9663 | |
| 103 | N | B | -1.3601 | |
| 104 | L | B | -0.6132 | |
| 105 | T | B | -0.5515 | |
| 106 | V | B | -0.2410 | |
| 107 | H | B | -0.6447 | |
| 108 | T | B | -0.5138 | |
| 109 | Q | B | -0.1845 | |
| 110 | V | B | 0.9070 | |
| 111 | S | B | -0.5556 | |
| 112 | D | B | -1.4552 | |
| 113 | T | B | -0.7577 | |
| 114 | L | B | 0.0000 | |
| 115 | L | B | -0.0256 | |
| 116 | L | B | 0.0000 | |
| 117 | T | B | -0.5481 | |
| 118 | W | B | 0.0000 | |
| 119 | S | B | -0.8083 | |
| 120 | N | B | -0.7173 | |
| 121 | P | B | -0.5172 | |
| 122 | Y | B | 0.0000 | |
| 123 | P | B | -0.7818 | |
| 124 | P | B | -1.1595 | |
| 125 | D | B | -2.1623 | |
| 126 | N | B | -1.0167 | |
| 127 | Y | B | -0.5112 | |
| 128 | L | B | 0.0000 | |
| 129 | Y | B | -0.2491 | |
| 130 | N | B | -0.8425 | |
| 131 | H | B | -0.5353 | |
| 132 | L | B | 0.0000 | |
| 133 | T | B | 0.0000 | |
| 134 | Y | B | 0.0000 | |
| 135 | A | B | 0.0000 | |
| 136 | V | B | 0.0000 | |
| 137 | N | B | 0.3460 | |
| 138 | I | B | 0.0000 | |
| 139 | W | B | -0.5359 | |
| 140 | S | B | 0.0000 | |
| 141 | E | B | -2.5870 | |
| 142 | N | B | -2.8465 | |
| 143 | D | B | -2.8465 | |
| 144 | P | B | -1.7912 | |
| 145 | A | B | -1.0788 | |
| 146 | D | B | -1.4579 | |
| 147 | F | B | 0.7472 | |
| 148 | R | B | 0.4857 | |
| 149 | I | B | 1.5799 | |
| 150 | Y | B | 0.4393 | |
| 151 | Q | B | -0.0504 | |
| 152 | V | B | 0.0000 | |
| 153 | T | B | -0.3824 | |
| 154 | Y | B | 0.0000 | |
| 155 | L | B | -0.3673 | |
| 156 | E | B | -1.4999 | |
| 157 | P | B | -0.8630 | |
| 158 | S | B | -0.5634 | |
| 159 | L | B | 0.0000 | |
| 160 | R | B | -0.4394 | |
| 161 | I | B | 0.0000 | |
| 162 | A | B | -0.4965 | |
| 163 | A | B | -0.9030 | |
| 164 | S | B | -0.7705 | |
| 165 | T | B | -0.5203 | |
| 166 | L | B | -0.8564 | |
| 167 | K | B | -1.9155 | |
| 168 | S | B | -1.1537 | |
| 169 | G | B | -0.9977 | |
| 170 | I | B | -0.9578 | |
| 171 | S | B | -1.1103 | |
| 172 | Y | B | 0.0000 | |
| 173 | R | B | -1.4223 | |
| 174 | A | B | 0.0000 | |
| 175 | R | B | -0.8473 | |
| 176 | V | B | 0.0000 | |
| 177 | R | B | -0.9275 | |
| 178 | A | B | 0.0000 | |
| 179 | W | B | -0.7586 | |
| 180 | A | B | 0.0000 | |
| 181 | Q | B | -1.4238 | |
| 182 | C | B | 0.0000 | |
| 183 | Y | B | 0.0000 | |
| 184 | N | B | -1.8492 | |
| 185 | T | B | 0.0000 | |
| 186 | T | B | -0.8091 | |
| 187 | W | B | -0.6819 | |
| 188 | S | B | 0.0000 | |
| 189 | E | B | -2.0536 | |
| 190 | W | B | -1.0215 | |
| 191 | S | B | 0.0000 | |
| 192 | P | B | -0.8475 | |
| 193 | S | B | -0.9793 | |
| 194 | T | B | -1.1810 | |
| 195 | K | B | -1.8738 | |
| 196 | W | B | -0.4607 | |
| 32 | Q | C | -0.9419 | |
| 33 | P | C | -0.7206 | |
| 34 | P | C | -0.3082 | |
| 35 | V | C | 0.0000 | |
| 36 | T | C | -1.5233 | |
| 37 | N | C | -1.6843 | |
| 38 | L | C | 0.0000 | |
| 39 | S | C | -1.0403 | |
| 40 | V | C | -0.1036 | |
| 41 | S | C | 0.1338 | |
| 42 | V | C | 0.0894 | |
| 43 | E | C | -1.4223 | |
| 44 | N | C | -1.3671 | |
| 45 | L | C | -0.2047 | |
| 46 | C | C | 0.0000 | |
| 47 | T | C | -0.5550 | |
| 48 | V | C | 0.0000 | |
| 49 | I | C | -0.2918 | |
| 50 | W | C | 0.0000 | |
| 51 | T | C | -1.5455 | |
| 52 | W | C | 0.0000 | |
| 53 | N | C | -2.2037 | |
| 54 | P | C | -1.3812 | |
| 55 | P | C | -1.5918 | |
| 56 | E | C | -2.3836 | |
| 57 | G | C | -1.8706 | |
| 58 | A | C | -1.0525 | |
| 59 | S | C | -0.8768 | |
| 60 | S | C | -0.8149 | |
| 61 | N | C | -0.8990 | |
| 62 | C | C | 0.1621 | |
| 63 | S | C | 0.4020 | |
| 64 | L | C | 0.6870 | |
| 65 | W | C | 0.6705 | |
| 66 | Y | C | 0.0000 | |
| 67 | F | C | -0.0526 | |
| 68 | S | C | 0.0000 | |
| 69 | H | C | -0.9531 | |
| 70 | F | C | -0.9561 | |
| 71 | G | C | -1.0845 | |
| 74 | Q | C | -1.6861 | |
| 75 | D | C | -1.4608 | |
| 76 | K | C | -1.2155 | |
| 77 | K | C | -0.7746 | |
| 78 | I | C | -0.3536 | |
| 79 | A | C | 0.0000 | |
| 80 | P | C | -1.0555 | |
| 81 | E | C | -2.5274 | |
| 82 | T | C | -1.9041 | |
| 83 | R | C | -2.5797 | |
| 84 | R | C | -1.3382 | |
| 85 | S | C | -0.6293 | |
| 86 | I | C | -0.0720 | |
| 87 | E | C | -0.3865 | |
| 88 | V | C | -0.2518 | |
| 89 | P | C | -0.8577 | |
| 90 | L | C | 0.0000 | |
| 91 | N | C | -2.6932 | |
| 92 | E | C | -3.2128 | |
| 93 | R | C | -2.7885 | |
| 94 | I | C | -1.2251 | |
| 95 | C | C | -0.8657 | |
| 96 | L | C | 0.0000 | |
| 97 | Q | C | -0.6604 | |
| 98 | V | C | 0.0000 | |
| 99 | G | C | 0.0000 | |
| 100 | S | C | 0.3396 | |
| 101 | Q | C | 0.0421 | |
| 102 | C | C | 0.6533 | |
| 112 | I | C | 2.1431 | |
| 113 | L | C | 1.4609 | |
| 114 | V | C | -0.1344 | |
| 115 | E | C | -1.9332 | |
| 116 | K | C | -1.8302 | |
| 117 | C | C | -0.8960 | |
| 118 | I | C | -0.2863 | |
| 119 | S | C | -1.3786 | |
| 120 | P | C | -1.8122 | |
| 121 | P | C | -1.9449 | |
| 122 | E | C | -3.0756 | |
| 123 | G | C | -2.4433 | |
| 125 | P | C | -2.5125 | |
| 126 | E | C | -2.8640 | |
| 127 | S | C | -2.3755 | |
| 128 | A | C | -1.9982 | |
| 129 | V | C | 0.0000 | |
| 130 | T | C | -1.3998 | |
| 131 | E | C | -1.7753 | |
| 132 | L | C | -0.8641 | |
| 133 | Q | C | -0.9466 | |
| 134 | C | C | 0.0000 | |
| 135 | I | C | 0.0000 | |
| 136 | W | C | 0.0000 | |
| 137 | H | C | -0.9232 | |
| 138 | N | C | -1.0608 | |
| 139 | L | C | 0.0000 | |
| 140 | S | C | -0.9936 | |
| 141 | Y | C | -0.7861 | |
| 142 | M | C | 0.0000 | |
| 143 | K | C | -0.7449 | |
| 144 | C | C | 0.0000 | |
| 145 | S | C | -0.5119 | |
| 146 | W | C | 0.0000 | |
| 147 | L | C | -0.6156 | |
| 148 | P | C | -1.2107 | |
| 149 | G | C | -1.9162 | |
| 150 | R | C | -2.4607 | |
| 154 | P | C | -1.5512 | |
| 155 | D | C | -2.2055 | |
| 156 | T | C | -2.0164 | |
| 157 | N | C | -2.0663 | |
| 158 | Y | C | -0.7761 | |
| 159 | T | C | 0.0000 | |
| 160 | L | C | 0.0000 | |
| 161 | Y | C | -0.2895 | |
| 162 | Y | C | -0.0915 | |
| 163 | W | C | -0.6214 | |
| 164 | H | C | -1.1399 | |
| 165 | R | C | -1.6951 | |
| 166 | S | C | -1.3733 | |
| 167 | L | C | -1.4664 | |
| 168 | E | C | -2.6210 | |
| 169 | K | C | -2.5195 | |
| 170 | I | C | -0.9453 | |
| 171 | H | C | -1.3688 | |
| 172 | Q | C | -1.6748 | |
| 173 | C | C | 0.0000 | |
| 174 | E | C | -2.2769 | |
| 175 | N | C | -1.8120 | |
| 176 | I | C | -0.0456 | |
| 177 | F | C | -0.7542 | |
| 178 | R | C | -2.3724 | |
| 179 | E | C | -2.9417 | |
| 180 | G | C | -2.1713 | |
| 181 | Q | C | -1.9142 | |
| 182 | Y | C | -1.3239 | |
| 183 | F | C | -0.4786 | |
| 184 | G | C | 0.0000 | |
| 185 | C | C | 0.0000 | |
| 186 | S | C | -0.9144 | |
| 187 | F | C | 0.0000 | |
| 188 | D | C | -1.8121 | |
| 189 | L | C | 0.0000 | |
| 190 | T | C | -1.2567 | |
| 191 | K | C | -1.7382 | |
| 200 | H | C | -1.2731 | |
| 201 | S | C | -0.7196 | |
| 202 | V | C | 0.0000 | |
| 203 | Q | C | 0.0000 | |
| 204 | I | C | 0.0000 | |
| 205 | M | C | 0.0000 | |
| 206 | V | C | 0.0000 | |
| 207 | K | C | -1.2760 | |
| 208 | D | C | 0.0000 | |
| 209 | N | C | -2.0646 | |
| 210 | A | C | -1.5328 | |
| 211 | G | C | -2.1721 | |
| 212 | K | C | -2.7002 | |
| 213 | I | C | 0.0000 | |
| 214 | K | C | -2.4874 | |
| 215 | P | C | -1.3469 | |
| 216 | S | C | 0.0000 | |
| 217 | F | C | 0.0000 | |
| 218 | N | C | -0.1850 | |
| 219 | I | C | 0.1850 | |
| 220 | V | C | 0.0000 | |
| 221 | P | C | -0.3915 | |
| 222 | L | C | -0.2893 | |
| 223 | T | C | -0.6592 | |
| 224 | S | C | -1.0347 | |
| 225 | R | C | -1.1869 | |
| 226 | V | C | 0.0000 | |
| 227 | K | C | -1.4155 | |
| 228 | P | C | 0.0000 | |
| 229 | D | C | -2.3435 | |
| 230 | P | C | -1.9217 | |
| 231 | P | C | 0.0000 | |
| 232 | H | C | -2.0763 | |
| 233 | I | C | 0.0000 | |
| 234 | K | C | -1.6530 | |
| 235 | N | C | -1.0820 | |
| 236 | L | C | 0.0439 | |
| 237 | S | C | -0.1877 | |
| 238 | F | C | -0.4109 | |
| 239 | H | C | -1.5418 | |
| 240 | N | C | -2.0750 | |
| 241 | D | C | -2.0667 | |
| 242 | D | C | -1.3562 | |
| 243 | L | C | 0.0000 | |
| 244 | Y | C | -0.0919 | |
| 245 | V | C | 0.0000 | |
| 246 | Q | C | 0.0000 | |
| 247 | W | C | 0.0000 | |
| 248 | E | C | -1.4514 | |
| 249 | N | C | 0.0000 | |
| 250 | P | C | 0.0000 | |
| 251 | Q | C | -1.4948 | |
| 252 | N | C | -0.9344 | |
| 253 | F | C | 0.0000 | |
| 254 | I | C | 1.1349 | |
| 255 | S | C | -0.1172 | |
| 256 | R | C | -0.4425 | |
| 257 | C | C | 0.0000 | |
| 258 | L | C | 0.0000 | |
| 259 | F | C | -0.4200 | |
| 260 | Y | C | 0.0000 | |
| 261 | E | C | 0.0000 | |
| 262 | V | C | 0.0000 | |
| 263 | E | C | -0.6422 | |
| 264 | V | C | 0.0000 | |
| 265 | N | C | -1.6944 | |
| 266 | N | C | -1.8535 | |
| 269 | T | C | -1.0599 | |
| 270 | E | C | -2.5578 | |
| 271 | T | C | -1.6973 | |
| 272 | H | C | -1.8740 | |
| 273 | N | C | -1.1387 | |
| 274 | V | C | 0.0822 | |
| 275 | F | C | 0.0000 | |
| 276 | Y | C | 0.3373 | |
| 277 | V | C | 0.0000 | |
| 278 | Q | C | -0.8043 | |
| 279 | E | C | -1.7714 | |
| 280 | A | C | 0.0000 | |
| 281 | K | C | -2.5618 | |
| 282 | C | C | -2.3145 | |
| 283 | E | C | -2.8480 | |
| 284 | N | C | -2.6030 | |
| 285 | P | C | -2.4931 | |
| 286 | E | C | -2.8084 | |
| 287 | F | C | -1.6508 | |
| 288 | E | C | -2.2030 | |
| 289 | R | C | -2.9144 | |
| 290 | N | C | -2.4857 | |
| 291 | V | C | -1.0217 | |
| 292 | E | C | -1.9162 | |
| 293 | N | C | -1.1843 | |
| 294 | T | C | -1.4390 | |
| 295 | S | C | 0.0000 | |
| 296 | C | C | -1.1138 | |
| 297 | F | C | 0.0000 | |
| 298 | M | C | 0.0790 | |
| 299 | V | C | 0.0000 | |
| 300 | P | C | 0.0000 | |
| 301 | G | C | -0.2223 | |
| 302 | V | C | -0.3743 | |
| 303 | L | C | -0.8112 | |
| 304 | P | C | -1.3227 | |
| 305 | D | C | -2.0067 | |
| 306 | T | C | -1.7986 | |
| 307 | L | C | -1.6066 | |
| 308 | N | C | 0.0000 | |
| 309 | T | C | -0.7681 | |
| 310 | V | C | 0.0000 | |
| 311 | R | C | -1.4751 | |
| 312 | I | C | 0.0000 | |
| 313 | R | C | -1.0068 | |
| 314 | V | C | 0.0000 | |
| 315 | K | C | 0.0000 | |
| 316 | T | C | 0.0000 | |
| 317 | N | C | 0.0000 | |
| 318 | K | C | -1.6157 | |
| 319 | L | C | -0.8187 | |
| 320 | C | C | 0.0000 | |
| 321 | Y | C | 0.0000 | |
| 322 | E | C | -1.5901 | |
| 323 | D | C | -1.8440 | |
| 324 | D | C | -2.1294 | |
| 325 | K | C | -2.2946 | |
| 326 | L | C | -1.2733 | |
| 327 | W | C | -0.9482 | |
| 328 | S | C | 0.0000 | |
| 329 | N | C | -1.7659 | |
| 330 | W | C | -1.5057 | |
| 331 | S | C | 0.0000 | |
| 332 | Q | C | -2.2720 | |
| 333 | E | C | -2.1364 | |
| 334 | M | C | -1.0413 | |
| 335 | S | C | -0.6270 | |
| 336 | I | C | -0.3107 | |
| 337 | G | C | -1.6347 | |
| 338 | K | C | -3.1920 | |
| 339 | K | C | -3.8275 | |
| 340 | R | C | -3.7951 | |
| 341 | N | C | -2.6827 | |
| 342 | S | C | -1.5398 |
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 | -0.4479 | 4.406 | View | CSV | PDB |
| 4.5 | -0.5082 | 4.3803 | View | CSV | PDB |
| 5.0 | -0.5856 | 4.338 | View | CSV | PDB |
| 5.5 | -0.6647 | 4.285 | View | CSV | PDB |
| 6.0 | -0.7295 | 4.2301 | View | CSV | PDB |
| 6.5 | -0.769 | 4.1818 | View | CSV | PDB |
| 7.0 | -0.7818 | 4.1482 | View | CSV | PDB |
| 7.5 | -0.7762 | 4.131 | View | CSV | PDB |
| 8.0 | -0.7611 | 4.1241 | View | CSV | PDB |
| 8.5 | -0.7402 | 4.1218 | View | CSV | PDB |
| 9.0 | -0.7132 | 4.121 | 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