Project name: 6a6b6da2970efc9

Status: done

Started: 2026-05-29 11:37:02
Chain sequence(s) A: ADPEGESSDGEMSEFEKEMEKLLEILREKLAKDKSLSDYEKFLIEFRVYEDLEYLKLTRDYMDRRVFEEEYKKVLEVI
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6a6b6da2970efc9/tmp/folded.pdb                (00:02:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:48)
Show buried residues
Minimal score value
-3.9547
Maximal score value
1.5715
Average score
-1.7167
Total score value
-133.8987
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 A A -1.1068
2 D A -2.4722
3 P A -2.3742
4 E A -3.3307
5 G A -2.7182
6 E A -3.1994
7 S A -2.2982
8 S A -2.3226
9 D A -2.9033
10 G A -2.4327
11 E A -2.8445
12 M A -1.9704
13 S A -1.9966
14 E A -2.8787
15 F A -2.2999
16 E A -2.8534
17 K A -3.9547
18 E A -3.5726
19 M A -2.7368
20 E A -3.3241
21 K A -3.5637
22 L A -1.7906
23 L A 0.0000
24 E A -3.1607
25 I A -1.9312
26 L A 0.0000
27 R A -2.9321
28 E A -3.6936
29 K A -3.6085
30 L A 0.0000
31 A A -2.9185
32 K A -3.5882
33 D A -3.3203
34 K A -2.7109
35 S A -1.6459
36 L A -1.0701
37 S A -0.9540
38 D A -1.2676
39 Y A 0.6849
40 E A -0.1075
41 K A -0.2956
42 F A 1.5715
43 L A 0.9654
44 I A 0.9316
45 E A 0.3290
46 F A 0.2860
47 R A -1.4457
48 V A 0.0000
49 Y A -0.9890
50 E A -2.6120
51 D A -2.7382
52 L A 0.0000
53 E A -1.2078
54 Y A -0.1909
55 L A 0.0000
56 K A -0.6311
57 L A 1.0940
58 T A 0.1329
59 R A -1.3658
60 D A -1.7291
61 Y A -0.0314
62 M A -1.0812
63 D A -2.5674
64 R A -3.7252
65 R A -3.5076
66 V A -2.0972
67 F A 0.0000
68 E A -3.8052
69 E A -3.8022
70 E A -2.7735
71 Y A -2.7120
72 K A -3.2173
73 K A -3.3485
74 V A 0.0000
75 L A -0.9458
76 E A -1.5684
77 V A 0.5086
78 I A -0.1611
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 -1.5208 4.2931 View CSV PDB
4.5 -1.7561 4.1114 View CSV PDB
5.0 -2.0525 3.8965 View CSV PDB
5.5 -2.3604 3.672 View CSV PDB
6.0 -2.6241 3.4613 View CSV PDB
6.5 -2.7972 3.2869 View CSV PDB
7.0 -2.8653 3.1584 View CSV PDB
7.5 -2.8529 3.0664 View CSV PDB
8.0 -2.7923 3.0004 View CSV PDB
8.5 -2.6987 2.9626 View CSV PDB
9.0 -2.5775 2.9572 View CSV PDB