Project name: 808

Status: done

Started: 2026-02-09 18:48:03
Chain sequence(s) A: GCSGGSCSTCTGACTGCGSCTGATTCTGSTSCSSASTCTGSTACTTATTCTGSSSCTSATACTSSSGCPGA
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e5db1d19e30c09b/tmp/folded.pdb                (00:00:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)
Show buried residues
Minimal score value
-1.021
Maximal score value
0.0
Average score
-0.3667
Total score value
-26.0326
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 -0.6447
2 C A -0.4474
3 S A -0.7092
4 G A -1.0032
5 G A -1.0210
6 S A -0.8763
7 C A 0.0000
8 S A -0.5773
9 T A -0.3826
10 C A 0.0000
11 T A -0.3619
12 G A -0.2712
13 A A -0.1498
14 C A 0.0000
15 T A -0.7045
16 G A -1.0080
17 C A 0.0000
18 G A -0.9089
19 S A -0.6280
20 C A 0.0000
21 T A -0.4775
22 G A -0.5535
23 A A 0.0000
24 T A -0.3073
25 T A -0.2063
26 C A 0.0000
27 T A -0.5844
28 G A -0.9337
29 S A 0.0000
30 T A -0.5215
31 S A -0.3824
32 C A 0.0000
33 S A -0.4157
34 S A -0.4746
35 A A 0.0000
36 S A -0.2768
37 T A -0.1709
38 C A 0.0000
39 T A -0.5496
40 G A -0.8479
41 S A 0.0000
42 T A -0.4626
43 A A -0.2411
44 C A 0.0000
45 T A -0.3377
46 T A -0.2978
47 A A 0.0000
48 T A -0.1782
49 T A -0.1094
50 C A 0.0000
51 T A -0.4162
52 G A -0.7227
53 S A 0.0000
54 S A -0.5096
55 S A -0.4633
56 C A 0.0000
57 T A -0.5083
58 S A -0.3892
59 A A 0.0000
60 T A -0.1711
61 A A -0.0014
62 C A -0.1690
63 T A -0.2155
64 S A -0.4549
65 S A -0.5188
66 S A -0.6197
67 G A -0.7276
68 C A -0.5372
69 P A -0.6247
70 G A -0.6315
71 A A -0.3290
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 -0.1446 1.8601 View CSV PDB
4.5 -0.1446 1.8601 View CSV PDB
5.0 -0.1446 1.8601 View CSV PDB
5.5 -0.1446 1.8601 View CSV PDB
6.0 -0.1446 1.8601 View CSV PDB
6.5 -0.1446 1.8601 View CSV PDB
7.0 -0.1446 1.8601 View CSV PDB
7.5 -0.1446 1.8601 View CSV PDB
8.0 -0.1446 1.8601 View CSV PDB
8.5 -0.1446 1.8601 View CSV PDB
9.0 -0.1446 1.8601 View CSV PDB