| Chain sequence(s) |
A: LMVKVLDAVRGSPAINVAVHVFRKLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVT
C: LMVKVLDAVRGSPAINVAVHVFRKLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVT B: LMVKVLDAVRGSPAINVAVHVFRKLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVT E: LMVKVLDAVRGSPAINVAVHVFRKLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVT D: LMVKVLDAVRGSPAINVAVHVFRKLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVT input PDB |
| Selected Chain(s) | A,C,B,E,D |
| 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] (00:00:13)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:13)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:13)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:13)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:14)
[INFO] FoldX: Starting FoldX energy minimization (00:00:14)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:16:16)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/c683ee12261fc49/tmp/folded.pdb (00:16:16)
[INFO] Main: Simulation completed successfully. (00:24:45)
|
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 |
|---|---|---|---|---|
| 12 | L | A | 0.9329 | |
| 13 | M | A | 0.9154 | |
| 14 | V | A | 0.0000 | |
| 15 | K | A | -1.0341 | |
| 16 | V | A | 0.0000 | |
| 17 | L | A | 0.0000 | |
| 18 | D | A | -1.2819 | |
| 19 | A | A | -1.0467 | |
| 20 | V | A | 0.0000 | |
| 21 | R | A | -2.1686 | |
| 22 | G | A | -1.3899 | |
| 23 | S | A | 0.0000 | |
| 24 | P | A | 0.0000 | |
| 25 | A | A | 0.0000 | |
| 26 | I | A | 0.0000 | |
| 27 | N | A | 0.0000 | |
| 28 | V | A | 0.0000 | |
| 29 | A | A | 0.0000 | |
| 30 | V | A | 0.0000 | |
| 31 | H | A | 0.0000 | |
| 32 | V | A | 0.0000 | |
| 33 | F | A | 0.0000 | |
| 34 | R | A | -2.4772 | |
| 35 | K | A | -3.2742 | |
| 58 | L | A | 0.8411 | |
| 59 | T | A | -0.0012 | |
| 60 | T | A | -0.7529 | |
| 61 | E | A | -2.1876 | |
| 62 | E | A | -2.8122 | |
| 63 | E | A | -1.9420 | |
| 64 | F | A | 0.0000 | |
| 65 | V | A | 0.0000 | |
| 66 | E | A | -0.8178 | |
| 67 | G | A | 0.0000 | |
| 68 | I | A | 0.0000 | |
| 69 | Y | A | 0.0000 | |
| 70 | K | A | 0.0000 | |
| 71 | V | A | 0.0000 | |
| 72 | E | A | -0.5812 | |
| 73 | I | A | 0.0000 | |
| 74 | D | A | 0.0000 | |
| 75 | T | A | -0.2116 | |
| 76 | K | A | 0.0000 | |
| 77 | S | A | -0.4003 | |
| 78 | Y | A | 0.0000 | |
| 79 | W | A | 0.0000 | |
| 80 | K | A | -1.3863 | |
| 81 | A | A | 0.0000 | |
| 82 | L | A | 0.0000 | |
| 83 | G | A | 0.0000 | |
| 84 | I | A | 1.5811 | |
| 85 | S | A | 0.3178 | |
| 86 | P | A | 0.0000 | |
| 87 | F | A | 0.0000 | |
| 88 | H | A | -1.2407 | |
| 89 | E | A | -2.0366 | |
| 90 | H | A | -2.5096 | |
| 91 | A | A | 0.0000 | |
| 92 | E | A | -2.5313 | |
| 93 | V | A | 0.0000 | |
| 94 | V | A | 0.7909 | |
| 95 | F | A | 0.0000 | |
| 96 | T | A | 0.2048 | |
| 97 | A | A | 0.0000 | |
| 98 | N | A | -0.7817 | |
| 99 | D | A | 0.0000 | |
| 100 | S | A | -0.5505 | |
| 101 | G | A | -0.5330 | |
| 102 | P | A | -0.6633 | |
| 103 | R | A | 0.0000 | |
| 104 | R | A | -1.1354 | |
| 105 | Y | A | 0.0000 | |
| 106 | T | A | 0.0000 | |
| 107 | I | A | 0.0000 | |
| 108 | A | A | 0.0000 | |
| 109 | A | A | 0.0000 | |
| 110 | L | A | 0.0000 | |
| 111 | L | A | 0.0000 | |
| 112 | S | A | 0.0000 | |
| 113 | P | A | 0.0000 | |
| 114 | Y | A | 0.0000 | |
| 115 | S | A | 0.0000 | |
| 116 | Y | A | 1.3124 | |
| 117 | S | A | 0.0000 | |
| 118 | T | A | 0.2106 | |
| 119 | T | A | 0.0000 | |
| 120 | A | A | 0.3686 | |
| 121 | V | A | 0.0000 | |
| 122 | V | A | 1.3715 | |
| 123 | T | A | 0.5431 | |
| 12 | L | B | 1.4141 | |
| 13 | M | B | 1.0828 | |
| 14 | V | B | 0.0000 | |
| 15 | K | B | -1.0859 | |
| 16 | V | B | 0.0000 | |
| 17 | L | B | 0.0000 | |
| 18 | D | B | -1.6017 | |
| 19 | A | B | -1.3005 | |
| 20 | V | B | 0.0000 | |
| 21 | R | B | -2.3879 | |
| 22 | G | B | -1.4978 | |
| 23 | S | B | 0.0000 | |
| 24 | P | B | 0.0000 | |
| 25 | A | B | 0.0000 | |
| 26 | I | B | 0.0000 | |
| 27 | N | B | 0.0000 | |
| 28 | V | B | 0.0000 | |
| 29 | A | B | 0.0000 | |
| 30 | V | B | 0.0000 | |
| 31 | H | B | 0.0000 | |
| 32 | V | B | 0.0000 | |
| 33 | F | B | 0.0000 | |
| 34 | R | B | -2.5584 | |
| 35 | K | B | -3.1848 | |
| 58 | L | B | 1.3366 | |
| 59 | T | B | 0.1918 | |
| 60 | T | B | -0.9859 | |
| 61 | E | B | -2.3738 | |
| 62 | E | B | -2.8295 | |
| 63 | E | B | -1.9780 | |
| 64 | F | B | 0.0000 | |
| 65 | V | B | 0.0000 | |
| 66 | E | B | -0.5114 | |
| 67 | G | B | 0.0000 | |
| 68 | I | B | 0.0000 | |
| 69 | Y | B | 0.0000 | |
| 70 | K | B | 0.0000 | |
| 71 | V | B | 0.0000 | |
| 72 | E | B | -0.4447 | |
| 73 | I | B | 0.0000 | |
| 74 | D | B | 0.0000 | |
| 75 | T | B | -0.6728 | |
| 76 | K | B | 0.0000 | |
| 77 | S | B | -0.7728 | |
| 78 | Y | B | 0.0000 | |
| 79 | W | B | 0.0000 | |
| 80 | K | B | -1.1392 | |
| 81 | A | B | 0.0000 | |
| 82 | L | B | 0.0000 | |
| 83 | G | B | 0.0000 | |
| 84 | I | B | 1.6378 | |
| 85 | S | B | 0.5200 | |
| 86 | P | B | 0.0000 | |
| 87 | F | B | 0.0000 | |
| 88 | H | B | -1.7540 | |
| 89 | E | B | -2.8111 | |
| 90 | H | B | -2.9794 | |
| 91 | A | B | 0.0000 | |
| 92 | E | B | -2.0866 | |
| 93 | V | B | 0.0000 | |
| 94 | V | B | 1.4633 | |
| 95 | F | B | 0.0000 | |
| 96 | T | B | 0.5547 | |
| 97 | A | B | 0.0000 | |
| 98 | N | B | -1.0113 | |
| 99 | D | B | 0.0000 | |
| 100 | S | B | -0.9400 | |
| 101 | G | B | -0.6801 | |
| 102 | P | B | -1.0790 | |
| 103 | R | B | 0.0000 | |
| 104 | R | B | -1.4150 | |
| 105 | Y | B | 0.0000 | |
| 106 | T | B | 0.0000 | |
| 107 | I | B | 0.0000 | |
| 108 | A | B | 0.0000 | |
| 109 | A | B | 0.0000 | |
| 110 | L | B | 0.0000 | |
| 111 | L | B | 0.0000 | |
| 112 | S | B | 0.0000 | |
| 113 | P | B | 0.0000 | |
| 114 | Y | B | 0.0000 | |
| 115 | S | B | 0.0000 | |
| 116 | Y | B | 1.2736 | |
| 117 | S | B | 0.0000 | |
| 118 | T | B | 0.3046 | |
| 119 | T | B | 0.0000 | |
| 120 | A | B | 0.6191 | |
| 121 | V | B | 0.0000 | |
| 122 | V | B | 1.6294 | |
| 123 | T | B | 0.8889 | |
| 12 | L | C | 1.2584 | |
| 13 | M | C | 1.1716 | |
| 14 | V | C | 0.0000 | |
| 15 | K | C | -0.7185 | |
| 16 | V | C | 0.0000 | |
| 17 | L | C | 0.0000 | |
| 18 | D | C | -1.2857 | |
| 19 | A | C | -1.2918 | |
| 20 | V | C | 0.0000 | |
| 21 | R | C | -2.9598 | |
| 22 | G | C | -1.8893 | |
| 23 | S | C | 0.0000 | |
| 24 | P | C | 0.0000 | |
| 25 | A | C | 0.0000 | |
| 26 | I | C | 0.0000 | |
| 27 | N | C | 0.0000 | |
| 28 | V | C | 0.0000 | |
| 29 | A | C | 0.0000 | |
| 30 | V | C | 0.0000 | |
| 31 | H | C | 0.0000 | |
| 32 | V | C | 0.0000 | |
| 33 | F | C | 0.0000 | |
| 34 | R | C | -2.7071 | |
| 35 | K | C | -3.6134 | |
| 58 | L | C | 0.7686 | |
| 59 | T | C | -0.1684 | |
| 60 | T | C | -1.2285 | |
| 61 | E | C | -2.6391 | |
| 62 | E | C | -3.1875 | |
| 63 | E | C | -2.4591 | |
| 64 | F | C | 0.0000 | |
| 65 | V | C | 0.0000 | |
| 66 | E | C | -0.8729 | |
| 67 | G | C | 0.0000 | |
| 68 | I | C | 0.0000 | |
| 69 | Y | C | 0.0000 | |
| 70 | K | C | 0.0000 | |
| 71 | V | C | 0.0000 | |
| 72 | E | C | -0.9021 | |
| 73 | I | C | 0.0000 | |
| 74 | D | C | 0.0000 | |
| 75 | T | C | -0.5204 | |
| 76 | K | C | 0.0000 | |
| 77 | S | C | -0.4880 | |
| 78 | Y | C | 0.0000 | |
| 79 | W | C | 0.0000 | |
| 80 | K | C | -1.2255 | |
| 81 | A | C | 0.0000 | |
| 82 | L | C | 0.0000 | |
| 83 | G | C | 0.0000 | |
| 84 | I | C | 1.7812 | |
| 85 | S | C | 0.5823 | |
| 86 | P | C | 0.0000 | |
| 87 | F | C | 0.0000 | |
| 88 | H | C | -1.5097 | |
| 89 | E | C | -2.3927 | |
| 90 | H | C | -3.2836 | |
| 91 | A | C | 0.0000 | |
| 92 | E | C | -2.9569 | |
| 93 | V | C | 0.0000 | |
| 94 | V | C | 0.9502 | |
| 95 | F | C | 0.0000 | |
| 96 | T | C | 0.2392 | |
| 97 | A | C | 0.0000 | |
| 98 | N | C | -1.0203 | |
| 99 | D | C | 0.0000 | |
| 100 | S | C | -0.7574 | |
| 101 | G | C | -0.7834 | |
| 102 | P | C | -1.0359 | |
| 103 | R | C | 0.0000 | |
| 104 | R | C | -1.3672 | |
| 105 | Y | C | 0.0000 | |
| 106 | T | C | 0.0000 | |
| 107 | I | C | 0.0000 | |
| 108 | A | C | 0.0000 | |
| 109 | A | C | 0.0000 | |
| 110 | L | C | 0.0000 | |
| 111 | L | C | 0.0000 | |
| 112 | S | C | 0.0000 | |
| 113 | P | C | 0.0000 | |
| 114 | Y | C | 0.0000 | |
| 115 | S | C | 0.0000 | |
| 116 | Y | C | 1.3847 | |
| 117 | S | C | 0.0000 | |
| 118 | T | C | 0.3484 | |
| 119 | T | C | 0.0000 | |
| 120 | A | C | 0.7715 | |
| 121 | V | C | 0.0000 | |
| 122 | V | C | 1.6404 | |
| 123 | T | C | 0.8465 | |
| 12 | L | D | 2.2510 | |
| 13 | M | D | 1.8535 | |
| 14 | V | D | 0.7183 | |
| 15 | K | D | -1.3880 | |
| 16 | V | D | -0.5593 | |
| 17 | L | D | -0.4640 | |
| 18 | D | D | -1.5658 | |
| 19 | A | D | -1.1061 | |
| 20 | V | D | 0.0000 | |
| 21 | R | D | -2.4389 | |
| 22 | G | D | -1.4453 | |
| 23 | S | D | -0.4429 | |
| 24 | P | D | -0.1680 | |
| 25 | A | D | 0.1976 | |
| 26 | I | D | 0.1412 | |
| 27 | N | D | -0.0838 | |
| 28 | V | D | 0.2021 | |
| 29 | A | D | 0.1857 | |
| 30 | V | D | -0.0802 | |
| 31 | H | D | -0.2154 | |
| 32 | V | D | 0.0000 | |
| 33 | F | D | -0.9174 | |
| 34 | R | D | -2.3782 | |
| 35 | K | D | -3.0517 | |
| 58 | L | D | 1.9358 | |
| 59 | T | D | 0.3555 | |
| 60 | T | D | -1.0069 | |
| 61 | E | D | -2.6868 | |
| 62 | E | D | -3.2134 | |
| 63 | E | D | -1.8044 | |
| 64 | F | D | -0.9006 | |
| 65 | V | D | -0.4625 | |
| 66 | E | D | -0.6541 | |
| 67 | G | D | 0.0000 | |
| 68 | I | D | 0.2307 | |
| 69 | Y | D | 0.2353 | |
| 70 | K | D | -0.3428 | |
| 71 | V | D | 0.0647 | |
| 72 | E | D | -0.6525 | |
| 73 | I | D | -0.1555 | |
| 74 | D | D | -0.6973 | |
| 75 | T | D | -0.9815 | |
| 76 | K | D | -1.6241 | |
| 77 | S | D | -0.9794 | |
| 78 | Y | D | -0.3594 | |
| 79 | W | D | -0.4626 | |
| 80 | K | D | -1.2065 | |
| 81 | A | D | -0.0764 | |
| 82 | L | D | 0.1401 | |
| 83 | G | D | 1.3422 | |
| 84 | I | D | 2.3555 | |
| 85 | S | D | 0.3919 | |
| 86 | P | D | -0.1990 | |
| 87 | F | D | -1.3401 | |
| 88 | H | D | -2.1582 | |
| 89 | E | D | -3.1991 | |
| 90 | H | D | -2.9475 | |
| 91 | A | D | -2.0978 | |
| 92 | E | D | -1.6282 | |
| 93 | V | D | 0.6919 | |
| 94 | V | D | 2.3685 | |
| 95 | F | D | 2.2373 | |
| 96 | T | D | 0.8282 | |
| 97 | A | D | -0.1280 | |
| 98 | N | D | -1.1853 | |
| 99 | D | D | -1.4337 | |
| 100 | S | D | -1.1127 | |
| 101 | G | D | -1.2053 | |
| 102 | P | D | -1.2293 | |
| 103 | R | D | -1.5834 | |
| 104 | R | D | -2.1241 | |
| 105 | Y | D | -0.6543 | |
| 106 | T | D | -0.1590 | |
| 107 | I | D | 0.5504 | |
| 108 | A | D | 0.4555 | |
| 109 | A | D | 0.0000 | |
| 110 | L | D | 0.9890 | |
| 111 | L | D | 0.8374 | |
| 112 | S | D | 0.3558 | |
| 113 | P | D | 0.1306 | |
| 114 | Y | D | 0.4763 | |
| 115 | S | D | 0.7466 | |
| 116 | Y | D | 1.5164 | |
| 117 | S | D | 0.6570 | |
| 118 | T | D | 0.2462 | |
| 119 | T | D | 0.1560 | |
| 120 | A | D | 0.7351 | |
| 121 | V | D | 1.2998 | |
| 122 | V | D | 2.1400 | |
| 123 | T | D | 0.9779 | |
| 12 | L | E | 1.8650 | |
| 13 | M | E | 1.8678 | |
| 14 | V | E | 1.1891 | |
| 15 | K | E | -0.5125 | |
| 16 | V | E | -0.3501 | |
| 17 | L | E | -0.6218 | |
| 18 | D | E | -1.8275 | |
| 19 | A | E | -1.2507 | |
| 20 | V | E | -1.4176 | |
| 21 | R | E | -2.6276 | |
| 22 | G | E | -1.9228 | |
| 23 | S | E | -0.8043 | |
| 24 | P | E | -0.3361 | |
| 25 | A | E | 0.4972 | |
| 26 | I | E | 0.6695 | |
| 27 | N | E | 0.3368 | |
| 28 | V | E | 0.8599 | |
| 29 | A | E | 1.0118 | |
| 30 | V | E | 1.4129 | |
| 31 | H | E | 1.0223 | |
| 32 | V | E | 0.8886 | |
| 33 | F | E | -0.9808 | |
| 34 | R | E | -2.8813 | |
| 35 | K | E | -3.4133 | |
| 58 | L | E | 1.1000 | |
| 59 | T | E | -0.2315 | |
| 60 | T | E | -1.4435 | |
| 61 | E | E | -3.5212 | |
| 62 | E | E | -3.8753 | |
| 63 | E | E | -3.2146 | |
| 64 | F | E | -1.9538 | |
| 65 | V | E | -1.0596 | |
| 66 | E | E | -1.5318 | |
| 67 | G | E | -0.9212 | |
| 68 | I | E | 0.2246 | |
| 69 | Y | E | 0.5269 | |
| 70 | K | E | -0.5357 | |
| 71 | V | E | -0.5143 | |
| 72 | E | E | -1.8154 | |
| 73 | I | E | -0.7182 | |
| 74 | D | E | -0.6065 | |
| 75 | T | E | -0.7593 | |
| 76 | K | E | -0.4459 | |
| 77 | S | E | -0.4182 | |
| 78 | Y | E | 0.0182 | |
| 79 | W | E | -0.3131 | |
| 80 | K | E | -1.3894 | |
| 81 | A | E | -0.0495 | |
| 82 | L | E | 0.5854 | |
| 83 | G | E | 1.1866 | |
| 84 | I | E | 2.4082 | |
| 85 | S | E | 0.8022 | |
| 86 | P | E | 0.4368 | |
| 87 | F | E | -0.4815 | |
| 88 | H | E | -1.2382 | |
| 89 | E | E | -2.7724 | |
| 90 | H | E | -2.9181 | |
| 91 | A | E | -2.1357 | |
| 92 | E | E | -2.0706 | |
| 93 | V | E | -0.0728 | |
| 94 | V | E | 1.5534 | |
| 95 | F | E | 0.0000 | |
| 96 | T | E | 0.0965 | |
| 97 | A | E | 0.0000 | |
| 98 | N | E | -1.5920 | |
| 99 | D | E | -1.0574 | |
| 100 | S | E | -0.9676 | |
| 101 | G | E | -0.7731 | |
| 102 | P | E | -1.2210 | |
| 103 | R | E | -1.7449 | |
| 104 | R | E | -2.2018 | |
| 105 | Y | E | -0.7647 | |
| 106 | T | E | -0.1098 | |
| 107 | I | E | 0.4148 | |
| 108 | A | E | 0.4973 | |
| 109 | A | E | 0.3082 | |
| 110 | L | E | 0.3811 | |
| 111 | L | E | 0.4525 | |
| 112 | S | E | 0.0000 | |
| 113 | P | E | 0.4011 | |
| 114 | Y | E | 0.9976 | |
| 115 | S | E | 0.0000 | |
| 116 | Y | E | 1.6305 | |
| 117 | S | E | 0.9652 | |
| 118 | T | E | 0.3241 | |
| 119 | T | E | 0.3705 | |
| 120 | A | E | 0.9743 | |
| 121 | V | E | 1.9084 | |
| 122 | V | E | 2.0664 | |
| 123 | T | E | 0.9433 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.3005 | 3.4805 | View | CSV | PDB |
| 4.5 | -0.3423 | 3.4805 | View | CSV | PDB |
| 5.0 | -0.3981 | 3.4805 | View | CSV | PDB |
| 5.5 | -0.4562 | 3.4805 | View | CSV | PDB |
| 6.0 | -0.5034 | 3.4805 | View | CSV | PDB |
| 6.5 | -0.5307 | 3.4805 | View | CSV | PDB |
| 7.0 | -0.5364 | 3.4805 | View | CSV | PDB |
| 7.5 | -0.5259 | 3.4805 | View | CSV | PDB |
| 8.0 | -0.5057 | 3.4805 | View | CSV | PDB |
| 8.5 | -0.4801 | 3.4805 | View | CSV | PDB |
| 9.0 | -0.4515 | 3.4804 | 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