Project name: fea0e8296eefa98

Status: done

Started: 2026-08-10 13:18:02
Chain sequence(s) A: MAHKQIYYSDKYFDEHYEYRHVMLPRELSKQVPKTHLMSEEEWRRLGVQQSLGWVHYMIHEPEPHILLFRRPLPKDQQK
input PDB
Selected Chain(s) A
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fea0e8296eefa98/tmp/folded.pdb                (00:02:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:09)
Show buried residues
Minimal score value
-3.6864
Maximal score value
1.4631
Average score
-1.1339
Total score value
-89.5809
Download the table (csv)

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 M A 0.5351
2 A A -0.6312
3 H A -2.2017
4 K A -2.8381
5 Q A -2.0364
6 I A 0.0000
7 Y A 0.0841
8 Y A -0.2144
9 S A -0.9772
10 D A -2.3772
11 K A -2.0027
12 Y A -0.1986
13 F A 0.1752
14 D A -1.5979
15 E A -3.1014
16 H A -2.5081
17 Y A -1.0313
18 E A 0.0000
19 Y A -0.5013
20 R A -1.1146
21 H A -0.5538
22 V A 0.0000
23 M A 0.1050
24 L A 0.0000
25 P A 0.0000
26 R A -3.0487
27 E A -2.5032
28 L A -1.8391
29 S A -2.0137
30 K A -2.9356
31 Q A -2.5467
32 V A 0.0000
33 P A -1.4566
34 K A -2.3027
35 T A -1.0137
36 H A -0.6047
37 L A 0.4948
38 M A 0.0000
39 S A -1.4793
40 E A -2.5634
41 E A -3.6084
42 E A -2.8661
43 W A 0.0000
44 R A -3.0987
45 R A -3.3477
46 L A 0.0000
47 G A -1.5440
48 V A 0.0000
49 Q A -1.4714
50 Q A -0.6874
51 S A 0.1830
52 L A 1.0340
53 G A 0.2261
54 W A 0.0000
55 V A 1.4631
56 H A 0.0000
57 Y A 1.2385
58 M A 1.1089
59 I A -0.2062
60 H A -1.0292
61 E A -2.3860
62 P A -1.5862
63 E A -1.6091
64 P A -1.6578
65 H A -1.5355
66 I A -0.1815
67 L A 0.0000
68 L A 0.6838
69 F A 0.0000
70 R A -0.1778
71 R A -0.2934
72 P A -1.2551
73 L A 0.0000
74 P A -2.2834
75 K A -3.5111
76 D A -3.6253
77 Q A -3.6604
78 Q A -3.6864
79 K A -3.4111
Download PDB file
View in 3Dmol

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 -1.2954 1.7971 View CSV PDB
4.5 -1.3886 1.5859 View CSV PDB
5.0 -1.4965 1.3597 View CSV PDB
5.5 -1.5946 1.1447 View CSV PDB
6.0 -1.6594 1.108 View CSV PDB
6.5 -1.6762 1.0938 View CSV PDB
7.0 -1.648 1.0838 View CSV PDB
7.5 -1.5904 1.0781 View CSV PDB
8.0 -1.5164 1.0757 View CSV PDB
8.5 -1.4303 1.0748 View CSV PDB
9.0 -1.3331 1.0742 View CSV PDB