Project name: 28i

Status: done

Started: 2026-05-10 09:45:48
Chain sequence(s) A: GAALQADIQLVKTAFSVRGITITDDQALKVLQTAEELNVDTGTFIAQVAEEMEKGKSFDDALDAVATRLG
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4beba2649a347cf/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)
Show buried residues
Minimal score value
-3.7903
Maximal score value
1.1372
Average score
-1.2726
Total score value
-89.082
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 G A -0.3438
2 A A -0.3047
3 A A -0.3058
4 L A 0.0320
5 Q A -1.1543
6 A A -0.7533
7 D A -0.9863
8 I A 0.0000
9 Q A -1.4511
10 L A 0.2600
11 V A 0.0000
12 K A -0.8962
13 T A -0.0557
14 A A 0.2848
15 F A 0.0000
16 S A 0.2479
17 V A 1.1372
18 R A -0.6070
19 G A -0.5048
20 I A -0.5154
21 T A -0.4060
22 I A 0.0000
23 T A -1.9126
24 D A -3.2679
25 D A -2.9403
26 Q A -2.3861
27 A A 0.0000
28 L A -2.0210
29 K A -2.3676
30 V A 0.0000
31 L A 0.0000
32 Q A -2.7119
33 T A 0.0000
34 A A 0.0000
35 E A -3.7903
36 E A -3.2630
37 L A -2.1077
38 N A -2.7152
39 V A -1.7976
40 D A -2.2281
41 T A -1.6383
42 G A -0.9325
43 T A -0.7717
44 F A 0.0000
45 I A 0.0000
46 A A -0.4183
47 Q A -0.9300
48 V A 0.0000
49 A A 0.0000
50 E A -2.5593
51 E A -2.5884
52 M A -2.8977
53 E A -3.6138
54 K A -3.4186
55 G A -2.7998
56 K A -3.2113
57 S A -2.5311
58 F A -1.9632
59 D A -3.3166
60 D A -3.6692
61 A A 0.0000
62 L A 0.0000
63 D A -3.1406
64 A A -2.1684
65 V A 0.0000
66 A A -1.4828
67 T A -1.3619
68 R A -1.8876
69 L A -0.8916
70 G A -1.0575
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 likely a peptide. Results may be inaccurate. The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5931 1.6909 View CSV PDB
4.5 -0.7387 1.6062 View CSV PDB
5.0 -0.9157 1.5084 View CSV PDB
5.5 -1.1055 1.4053 View CSV PDB
6.0 -1.2871 1.3006 View CSV PDB
6.5 -1.4445 1.1954 View CSV PDB
7.0 -1.57 1.0904 View CSV PDB
7.5 -1.665 1.0451 View CSV PDB
8.0 -1.7348 1.0063 View CSV PDB
8.5 -1.7781 0.9717 View CSV PDB
9.0 -1.7875 0.9457 View CSV PDB