| Chain sequence(s) | KDGKQYESVLMVSIDQLLDSMKEIGSNCLNNEFNFFKRHICDANKEGMFLFRAARKLRQFLKMNSTGDFDLHLLKVSEGTTILLNCTGQVKGQKKLNDLCFLKRLLQEIKTCWNKILMDYSFSCYSQLEVNGSQHSLTCAFEDPDVNTTNLEFEICGALVEVKCLNFRKLQEIYFIETKKFLLIGKSNICVKVGEKSLTCKKIDLTTIVKPEAPFDLSVVYREGANDFVVTFNTSHLQKKYVKVLMHDVAYRQEKDENKWTHVNLSSTKLTLLQRKLQPAAMYEIKVRSIPDHYFKGFWSEWSPSYYFRTPSAMDELIESTAEGIMLAKTSEAYLASKEFVTEEEKKMLESIKENTEAALSNLSEKSRAKAKAAADAAVAAGNTSEIAVPE input PDB |
| Selected Chain(s) | C |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| 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 C 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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:45)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/130adf4f1d224a/tmp/folded.pdb (00:07:45)
[INFO] Main: Simulation completed successfully. (00:09:46)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | K | A | -2.3166 | |
| 2 | D | A | -2.2455 | |
| 3 | G | A | -1.7204 | |
| 4 | K | A | -2.6146 | |
| 5 | Q | A | -1.8719 | |
| 6 | Y | A | 0.0000 | |
| 7 | E | A | -2.4354 | |
| 8 | S | A | -1.6622 | |
| 9 | V | A | 0.0000 | |
| 10 | L | A | 0.0000 | |
| 11 | M | A | -0.9542 | |
| 12 | V | A | 0.0000 | |
| 13 | S | A | 0.0000 | |
| 14 | I | A | 0.0000 | |
| 15 | D | A | -1.6303 | |
| 16 | Q | A | -1.6887 | |
| 17 | L | A | 0.0000 | |
| 18 | L | A | -1.8771 | |
| 19 | D | A | -2.5152 | |
| 20 | S | A | -1.6839 | |
| 21 | M | A | 0.0000 | |
| 22 | K | A | -3.0900 | |
| 23 | E | A | -3.0089 | |
| 24 | I | A | -1.6121 | |
| 25 | G | A | -1.3209 | |
| 26 | S | A | -1.3045 | |
| 27 | N | A | -1.3184 | |
| 28 | C | A | -0.3747 | |
| 29 | L | A | 0.1023 | |
| 30 | N | A | -1.4891 | |
| 31 | N | A | -1.9206 | |
| 32 | E | A | -2.2825 | |
| 33 | F | A | -2.0287 | |
| 34 | N | A | -2.6806 | |
| 35 | F | A | 0.0000 | |
| 36 | F | A | 0.0000 | |
| 37 | K | A | -2.9091 | |
| 38 | R | A | -2.6725 | |
| 39 | H | A | -1.4138 | |
| 40 | I | A | 0.1391 | |
| 41 | C | A | -0.4831 | |
| 42 | D | A | -1.6426 | |
| 43 | A | A | -1.4625 | |
| 44 | N | A | -2.1487 | |
| 45 | K | A | -2.1144 | |
| 46 | E | A | -1.1778 | |
| 47 | G | A | -0.8984 | |
| 48 | M | A | -0.4743 | |
| 49 | F | A | 0.0000 | |
| 50 | L | A | 0.0000 | |
| 51 | F | A | -0.2770 | |
| 52 | R | A | -1.1844 | |
| 53 | A | A | 0.0000 | |
| 54 | A | A | 0.0000 | |
| 55 | R | A | -2.0390 | |
| 56 | K | A | -1.7548 | |
| 57 | L | A | 0.0000 | |
| 58 | R | A | -1.6677 | |
| 59 | Q | A | 0.0000 | |
| 60 | F | A | 0.0000 | |
| 61 | L | A | -0.4933 | |
| 62 | K | A | -0.8573 | |
| 63 | M | A | 0.1334 | |
| 64 | N | A | -1.2107 | |
| 65 | S | A | -1.0110 | |
| 66 | T | A | -1.2310 | |
| 67 | G | A | -1.3255 | |
| 68 | D | A | -1.8861 | |
| 69 | F | A | -0.4729 | |
| 70 | D | A | 0.0000 | |
| 71 | L | A | 0.0000 | |
| 72 | H | A | -0.7348 | |
| 73 | L | A | 0.0000 | |
| 74 | L | A | -0.5305 | |
| 75 | K | A | 0.0000 | |
| 76 | V | A | 0.0000 | |
| 77 | S | A | 0.0000 | |
| 78 | E | A | -0.5781 | |
| 79 | G | A | 0.0000 | |
| 80 | T | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | I | A | 0.2424 | |
| 83 | L | A | 0.0000 | |
| 84 | L | A | -0.2817 | |
| 85 | N | A | -0.9639 | |
| 86 | C | A | -0.2848 | |
| 87 | T | A | -0.5603 | |
| 88 | G | A | -1.0885 | |
| 89 | Q | A | -1.8763 | |
| 90 | V | A | -1.9651 | |
| 91 | K | A | -2.6664 | |
| 92 | G | A | -2.8444 | |
| 93 | Q | A | -3.3171 | |
| 94 | K | A | -3.2310 | |
| 95 | K | A | -3.3760 | |
| 96 | L | A | -2.2079 | |
| 97 | N | A | -2.0389 | |
| 98 | D | A | -1.7723 | |
| 99 | L | A | -0.3324 | |
| 100 | C | A | -0.4773 | |
| 101 | F | A | 0.0000 | |
| 102 | L | A | 0.0000 | |
| 103 | K | A | -1.0023 | |
| 104 | R | A | -0.8436 | |
| 105 | L | A | 0.0000 | |
| 106 | L | A | 0.0000 | |
| 107 | Q | A | -1.5952 | |
| 108 | E | A | -0.9215 | |
| 109 | I | A | 0.0000 | |
| 110 | K | A | -1.5000 | |
| 111 | T | A | -0.8699 | |
| 112 | C | A | 0.0000 | |
| 113 | W | A | 0.0000 | |
| 114 | N | A | -0.5125 | |
| 115 | K | A | -0.4185 | |
| 116 | I | A | 0.7077 | |
| 117 | L | A | 0.5527 | |
| 118 | M | A | 1.1692 | |
| 1 | D | B | -1.7672 | |
| 2 | Y | B | -0.5174 | |
| 3 | S | B | -0.4201 | |
| 4 | F | B | 0.0000 | |
| 5 | S | B | 0.0000 | |
| 6 | C | B | 0.0000 | |
| 7 | Y | B | 0.0753 | |
| 8 | S | B | 0.0000 | |
| 9 | Q | B | -0.5580 | |
| 10 | L | B | 0.0000 | |
| 11 | E | B | -1.4394 | |
| 12 | V | B | -0.8102 | |
| 13 | N | B | -1.6716 | |
| 14 | G | B | -1.3259 | |
| 15 | S | B | -1.5426 | |
| 16 | Q | B | -1.7352 | |
| 17 | H | B | 0.0000 | |
| 18 | S | B | 0.0000 | |
| 19 | L | B | 0.0000 | |
| 20 | T | B | 0.0000 | |
| 21 | C | B | 0.0000 | |
| 22 | A | B | 0.0000 | |
| 23 | F | B | 0.0000 | |
| 24 | E | B | -1.3423 | |
| 25 | D | B | -1.8718 | |
| 26 | P | B | -1.8952 | |
| 27 | D | B | -2.5199 | |
| 28 | V | B | -1.9539 | |
| 29 | N | B | -1.8621 | |
| 30 | T | B | -1.5135 | |
| 31 | T | B | -1.0652 | |
| 32 | N | B | -1.5898 | |
| 33 | L | B | 0.0000 | |
| 34 | E | B | -1.8413 | |
| 35 | F | B | 0.0000 | |
| 36 | E | B | -1.0114 | |
| 37 | I | B | 0.0000 | |
| 38 | C | B | -1.0098 | |
| 39 | G | B | -1.1664 | |
| 40 | A | B | -0.8867 | |
| 41 | L | B | 0.0000 | |
| 42 | V | B | 0.0000 | |
| 43 | E | B | -2.1176 | |
| 44 | V | B | -1.0975 | |
| 45 | K | B | -1.6960 | |
| 46 | C | B | -1.0210 | |
| 47 | L | B | -0.8738 | |
| 48 | N | B | -1.7836 | |
| 49 | F | B | 0.0000 | |
| 50 | R | B | -2.5832 | |
| 51 | K | B | -2.1771 | |
| 52 | L | B | -1.0585 | |
| 53 | Q | B | -2.0754 | |
| 54 | E | B | -2.2818 | |
| 55 | I | B | -1.2327 | |
| 56 | Y | B | 0.0000 | |
| 57 | F | B | -0.9637 | |
| 58 | I | B | 0.0000 | |
| 59 | E | B | -1.7347 | |
| 60 | T | B | 0.0000 | |
| 61 | K | B | -1.8030 | |
| 62 | K | B | -1.3183 | |
| 63 | F | B | 0.0000 | |
| 64 | L | B | 0.0000 | |
| 65 | L | B | 0.0000 | |
| 66 | I | B | 0.0000 | |
| 67 | G | B | -1.1529 | |
| 68 | K | B | -2.5594 | |
| 69 | S | B | 0.0000 | |
| 70 | N | B | -1.4778 | |
| 71 | I | B | 0.0000 | |
| 72 | C | B | -0.5303 | |
| 73 | V | B | 0.0000 | |
| 74 | K | B | -1.3382 | |
| 75 | V | B | -1.3109 | |
| 76 | G | B | -2.0404 | |
| 77 | E | B | -2.8424 | |
| 78 | K | B | -2.6132 | |
| 79 | S | B | -1.2711 | |
| 80 | L | B | -0.2450 | |
| 81 | T | B | -0.0822 | |
| 82 | C | B | -0.1353 | |
| 83 | K | B | -1.3235 | |
| 84 | K | B | -2.4861 | |
| 85 | I | B | 0.0000 | |
| 86 | D | B | -1.5955 | |
| 87 | L | B | 0.0000 | |
| 88 | T | B | 0.0000 | |
| 89 | T | B | -0.3798 | |
| 90 | I | B | 0.0000 | |
| 91 | V | B | 0.0000 | |
| 92 | K | B | 0.0000 | |
| 93 | P | B | 0.0000 | |
| 94 | E | B | -0.8938 | |
| 95 | A | B | 0.0000 | |
| 96 | P | B | 0.0000 | |
| 97 | F | B | -0.1404 | |
| 98 | D | B | -1.4908 | |
| 99 | L | B | 0.0000 | |
| 100 | S | B | -0.0743 | |
| 101 | V | B | 0.0000 | |
| 102 | V | B | 1.4440 | |
| 103 | Y | B | -0.2614 | |
| 104 | R | B | -1.8458 | |
| 105 | E | B | -2.7358 | |
| 106 | G | B | -1.9542 | |
| 107 | A | B | -1.5223 | |
| 108 | N | B | -2.3377 | |
| 109 | D | B | 0.0000 | |
| 110 | F | B | 0.0000 | |
| 111 | V | B | 0.1916 | |
| 112 | V | B | 0.0000 | |
| 113 | T | B | -0.8587 | |
| 114 | F | B | 0.0000 | |
| 115 | N | B | -1.2539 | |
| 116 | T | B | 0.0000 | |
| 117 | S | B | -0.4119 | |
| 118 | H | B | 0.0000 | |
| 119 | L | B | 0.3063 | |
| 120 | Q | B | -1.0755 | |
| 121 | K | B | -1.1853 | |
| 122 | K | B | -1.5642 | |
| 123 | Y | B | 0.0000 | |
| 124 | V | B | 0.0000 | |
| 125 | K | B | -0.9749 | |
| 126 | V | B | -0.0712 | |
| 127 | L | B | 0.0000 | |
| 128 | M | B | 0.0000 | |
| 129 | H | B | 0.0000 | |
| 130 | D | B | 0.0000 | |
| 131 | V | B | 0.0000 | |
| 132 | A | B | 0.0000 | |
| 133 | Y | B | 0.0000 | |
| 134 | R | B | -1.8156 | |
| 135 | Q | B | -2.6626 | |
| 136 | E | B | -3.1425 | |
| 137 | K | B | -3.6765 | |
| 138 | D | B | -3.7414 | |
| 139 | E | B | -4.0285 | |
| 140 | N | B | -3.3191 | |
| 141 | K | B | -2.9464 | |
| 142 | W | B | -1.4399 | |
| 143 | T | B | -0.5807 | |
| 144 | H | B | 0.0000 | |
| 145 | V | B | 0.0000 | |
| 146 | N | B | 0.0000 | |
| 147 | L | B | 0.0000 | |
| 148 | S | B | -0.3941 | |
| 149 | S | B | -0.8138 | |
| 150 | T | B | -1.2475 | |
| 151 | K | B | -1.9428 | |
| 152 | L | B | 0.0000 | |
| 153 | T | B | -0.0680 | |
| 154 | L | B | 0.0000 | |
| 155 | L | B | -1.1924 | |
| 156 | Q | B | -2.4166 | |
| 157 | R | B | -3.1180 | |
| 158 | K | B | -2.8693 | |
| 159 | L | B | 0.0000 | |
| 160 | Q | B | -2.3047 | |
| 161 | P | B | -1.6100 | |
| 162 | A | B | -0.8040 | |
| 163 | A | B | 0.0000 | |
| 164 | M | B | -1.1571 | |
| 165 | Y | B | 0.0000 | |
| 166 | E | B | 0.0000 | |
| 167 | I | B | 0.0000 | |
| 168 | K | B | 0.0815 | |
| 169 | V | B | 0.0000 | |
| 170 | R | B | 0.0000 | |
| 171 | S | B | 0.0000 | |
| 172 | I | B | 0.0000 | |
| 173 | P | B | 0.0000 | |
| 174 | D | B | -1.4019 | |
| 175 | H | B | -1.2439 | |
| 176 | Y | B | -0.9385 | |
| 177 | F | B | 0.0000 | |
| 178 | K | B | -1.0336 | |
| 179 | G | B | 0.0000 | |
| 180 | F | B | 0.0000 | |
| 181 | W | B | 0.0000 | |
| 182 | S | B | 0.0000 | |
| 183 | E | B | -1.4796 | |
| 184 | W | B | -0.4649 | |
| 185 | S | B | 0.0000 | |
| 186 | P | B | -0.2383 | |
| 187 | S | B | 0.1504 | |
| 188 | Y | B | 0.5393 | |
| 189 | Y | B | 0.6539 | |
| 190 | F | B | 0.0000 | |
| 191 | R | B | -1.6420 | |
| 192 | T | B | 0.0000 | |
| 193 | P | B | -1.1754 | |
| 1 | S | C | -1.3748 | |
| 2 | A | C | -1.1124 | |
| 3 | M | C | 0.0000 | |
| 4 | D | C | -2.3800 | |
| 5 | E | C | -1.7882 | |
| 6 | L | C | 0.0000 | |
| 7 | I | C | -1.5159 | |
| 8 | E | C | -1.7865 | |
| 9 | S | C | 0.0000 | |
| 10 | T | C | 0.0000 | |
| 11 | A | C | 0.0000 | |
| 12 | E | C | -0.8244 | |
| 13 | G | C | 0.0000 | |
| 14 | I | C | 0.0000 | |
| 15 | M | C | 0.0000 | |
| 16 | L | C | 0.0000 | |
| 17 | A | C | -1.6477 | |
| 18 | K | C | -1.7641 | |
| 19 | T | C | 0.0000 | |
| 20 | S | C | 0.0000 | |
| 21 | E | C | -2.1590 | |
| 22 | A | C | -0.9741 | |
| 23 | Y | C | -0.6857 | |
| 24 | L | C | 0.0000 | |
| 25 | A | C | -0.5152 | |
| 26 | S | C | -0.6963 | |
| 27 | K | C | -0.7864 | |
| 28 | E | C | -1.1113 | |
| 29 | F | C | 0.8313 | |
| 30 | V | C | -0.1813 | |
| 31 | T | C | -1.2809 | |
| 32 | E | C | -3.2277 | |
| 33 | E | C | -3.5551 | |
| 34 | E | C | 0.0000 | |
| 35 | K | C | -3.7786 | |
| 36 | K | C | -4.1204 | |
| 37 | M | C | 0.0000 | |
| 38 | L | C | 0.0000 | |
| 39 | E | C | -3.9205 | |
| 40 | S | C | 0.0000 | |
| 41 | I | C | 0.0000 | |
| 42 | K | C | -3.3665 | |
| 43 | E | C | -3.4333 | |
| 44 | N | C | 0.0000 | |
| 45 | T | C | 0.0000 | |
| 46 | E | C | -2.7164 | |
| 47 | A | C | -1.5934 | |
| 48 | A | C | 0.0000 | |
| 49 | L | C | -1.3627 | |
| 50 | S | C | -1.0305 | |
| 51 | N | C | -0.7585 | |
| 52 | L | C | 0.0000 | |
| 53 | S | C | -1.8851 | |
| 54 | E | C | -3.0986 | |
| 55 | K | C | -3.3508 | |
| 56 | S | C | 0.0000 | |
| 57 | R | C | -2.6275 | |
| 58 | A | C | -2.3914 | |
| 59 | K | C | -3.0006 | |
| 60 | A | C | 0.0000 | |
| 61 | K | C | -2.6031 | |
| 62 | A | C | -1.6701 | |
| 63 | A | C | -1.3817 | |
| 64 | A | C | 0.0000 | |
| 65 | D | C | -2.1310 | |
| 66 | A | C | -0.9205 | |
| 67 | A | C | -0.8694 | |
| 68 | V | C | -0.4452 | |
| 69 | A | C | -0.4364 | |
| 70 | A | C | -1.0515 | |
| 71 | G | C | -0.5430 | |
| 72 | N | C | 0.0000 | |
| 73 | T | C | -0.3564 | |
| 74 | S | C | 0.0000 | |
| 75 | E | C | -0.7028 | |
| 76 | I | C | 0.0000 | |
| 77 | A | C | -0.4190 | |
| 78 | V | C | -0.5330 | |
| 79 | P | C | -1.3126 | |
| 80 | E | C | -1.8212 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.8576 | 3.4417 | View | CSV | PDB |
| 4.5 | -0.9274 | 3.2816 | View | CSV | PDB |
| 5.0 | -1.0133 | 3.0524 | View | CSV | PDB |
| 5.5 | -1.0974 | 2.7952 | View | CSV | PDB |
| 6.0 | -1.1587 | 2.5558 | View | CSV | PDB |
| 6.5 | -1.1807 | 2.3812 | View | CSV | PDB |
| 7.0 | -1.162 | 2.2996 | View | CSV | PDB |
| 7.5 | -1.115 | 2.2936 | View | CSV | PDB |
| 8.0 | -1.0526 | 2.3261 | View | CSV | PDB |
| 8.5 | -0.9802 | 2.3733 | View | CSV | PDB |
| 9.0 | -0.899 | 2.4251 | 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