Project name: 8c09de1408e0774

Status: done

Started: 2025-12-26 14:24:43
Chain sequence(s) A: HMSFSPEEAAKIRRELNHLAYITREVMIRYYFGGQSVSDIAKGLSIPQGTVKSRLSAGRNQMKKGLEA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:03:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8c09de1408e0774/tmp/folded.pdb                (00:03:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:12)
Show buried residues
Minimal score value
-3.6921
Maximal score value
2.3068
Average score
-0.9437
Total score value
-64.1704
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 H A -0.3073
2 M A 0.9660
3 S A 0.8120
4 F A 1.3485
5 S A -0.1656
6 P A -1.0238
7 E A -2.3437
8 E A -1.8003
9 A A -1.3460
10 A A -1.9528
11 K A -2.2627
12 I A -1.8152
13 R A -3.3203
14 R A -3.1667
15 E A 0.0000
16 L A 0.0000
17 N A -2.6348
18 H A -2.1768
19 L A 0.0000
20 A A 0.1163
21 Y A 0.9697
22 I A 0.7978
23 T A 0.0000
24 R A -0.3315
25 E A 0.0531
26 V A 0.0000
27 M A 0.0000
28 I A 1.2065
29 R A 0.2884
30 Y A 0.9903
31 Y A 2.0443
32 F A 2.3068
33 G A 0.5810
34 G A 0.1766
35 Q A -0.3344
36 S A -0.7840
37 V A -1.2891
38 S A -1.3622
39 D A -1.6930
40 I A 0.0000
41 A A 0.0000
42 K A -2.3151
43 G A -1.4397
44 L A -0.7545
45 S A -0.9103
46 I A -0.5681
47 P A -1.3258
48 Q A -2.3567
49 G A -1.8289
50 T A -1.4146
51 V A 0.0000
52 K A -2.5362
53 S A -1.8111
54 R A -1.9151
55 L A 0.0000
56 S A -1.5558
57 A A -1.6026
58 G A 0.0000
59 R A -2.5360
60 N A -3.1012
61 Q A -2.9158
62 M A 0.0000
63 K A -3.6921
64 K A -3.6542
65 G A -2.5018
66 L A -1.9301
67 E A -2.6809
68 A A -1.3709
Download PDB file
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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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.0883 4.9021 View CSV PDB
4.5 -1.129 4.9021 View CSV PDB
5.0 -1.1774 4.9021 View CSV PDB
5.5 -1.2142 4.9021 View CSV PDB
6.0 -1.2195 4.9021 View CSV PDB
6.5 -1.1856 4.9021 View CSV PDB
7.0 -1.1205 4.9021 View CSV PDB
7.5 -1.0375 4.9021 View CSV PDB
8.0 -0.9466 4.902 View CSV PDB
8.5 -0.8524 4.9016 View CSV PDB
9.0 -0.7571 4.9005 View CSV PDB