Project name: 01_622

Status: done

Started: 2026-02-23 18:07:59
Chain sequence(s) A: SCCSGSSCSSCSGACTGCGSCSGCTTCTGSSGCANATTCTGSSSCTTATTCTGSTSCTNATTCTGSSSCTGATACTGSTGCPGT
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)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:00:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5e2e5e6aed39904/tmp/folded.pdb                (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)
Show buried residues
Minimal score value
-1.6923
Maximal score value
0.5286
Average score
-0.4429
Total score value
-37.2023
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 S A 0.0525
2 C A 0.5286
3 C A -0.0008
4 S A -0.4566
5 G A -0.6411
6 S A -0.7343
7 S A -0.6496
8 C A 0.0000
9 S A -0.5976
10 S A -0.5342
11 C A 0.0000
12 S A -0.3736
13 G A -0.1011
14 A A 0.0320
15 C A 0.0000
16 T A -0.4887
17 G A -0.9885
18 C A 0.0000
19 G A -0.8569
20 S A -0.7343
21 C A 0.0000
22 S A -0.8832
23 G A -0.9996
24 C A 0.0000
25 T A -0.4220
26 T A -0.2282
27 C A 0.0000
28 T A -0.6484
29 G A -1.0271
30 S A 0.0000
31 S A -0.7549
32 G A -0.5548
33 C A 0.0000
34 A A -0.8677
35 N A -1.6023
36 A A 0.0000
37 T A -0.4588
38 T A -0.2801
39 C A 0.0000
40 T A -0.6031
41 G A -0.9900
42 S A 0.0000
43 S A -0.6434
44 S A -0.4603
45 C A 0.0000
46 T A -0.8633
47 T A -1.1298
48 A A 0.0000
49 T A -0.5296
50 T A -0.2443
51 C A 0.0000
52 T A -0.6022
53 G A -1.0256
54 S A 0.0000
55 T A -0.5744
56 S A -0.4579
57 C A 0.0000
58 T A -0.8831
59 N A -1.6923
60 A A 0.0000
61 T A -0.4753
62 T A -0.2767
63 C A 0.0000
64 T A -0.5581
65 G A -0.9740
66 S A 0.0000
67 S A -0.6739
68 S A -0.5351
69 C A 0.0000
70 T A -0.8192
71 G A -1.1523
72 A A 0.0000
73 T A -0.3950
74 A A -0.0508
75 C A -0.2878
76 T A -0.3734
77 G A -0.7787
78 S A -0.7059
79 T A -0.4961
80 G A -0.5767
81 C A -0.4898
82 P A -0.5977
83 G A -0.6436
84 T A -0.3716
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.2676 1.5604 View CSV PDB
4.5 -0.2676 1.5604 View CSV PDB
5.0 -0.2676 1.5604 View CSV PDB
5.5 -0.2676 1.5604 View CSV PDB
6.0 -0.2676 1.5604 View CSV PDB
6.5 -0.2676 1.5604 View CSV PDB
7.0 -0.2676 1.5604 View CSV PDB
7.5 -0.2676 1.5604 View CSV PDB
8.0 -0.2676 1.5604 View CSV PDB
8.5 -0.2676 1.5604 View CSV PDB
9.0 -0.2676 1.5604 View CSV PDB