Project name: 148

Status: done

Started: 2026-02-09 18:17:03
Chain sequence(s) A: SCCSGSSCSTCTTACTGCGSCTGCTTCTGSTNCSNATTCTGSTSCTSATTCTGSSSCSSATACTSSSGCPGT
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 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                                          (00:00:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/55478b4171d5b2/tmp/folded.pdb                 (00:00:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)
Show buried residues
Minimal score value
-1.6376
Maximal score value
0.3186
Average score
-0.3843
Total score value
-27.6689
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 -0.0583
2 C A 0.3186
3 C A -0.0109
4 S A -0.5014
5 G A -0.6667
6 S A -0.6638
7 S A -0.6975
8 C A 0.0000
9 S A -0.4306
10 T A -0.2057
11 C A 0.0000
12 T A -0.2264
13 T A -0.1069
14 A A -0.0157
15 C A 0.0000
16 T A -0.5406
17 G A -0.9420
18 C A 0.0000
19 G A -0.7896
20 S A -0.7138
21 C A 0.0000
22 T A -0.9324
23 G A -0.9529
24 C A 0.0000
25 T A -0.5278
26 T A -0.2825
27 C A 0.0000
28 T A -0.5882
29 G A -0.9229
30 S A 0.0000
31 T A -0.7431
32 N A -1.0215
33 C A 0.0000
34 S A -1.1143
35 N A -1.6376
36 A A 0.0000
37 T A -0.4993
38 T A -0.2847
39 C A 0.0000
40 T A -0.5360
41 G A -0.8559
42 S A 0.0000
43 T A -0.6106
44 S A -0.6862
45 C A 0.0000
46 T A -0.7428
47 S A -0.8155
48 A A 0.0000
49 T A -0.1952
50 T A -0.0812
51 C A 0.0000
52 T A -0.3629
53 G A -0.6851
54 S A 0.0000
55 S A -0.4751
56 S A -0.5598
57 C A 0.0000
58 S A -0.6679
59 S A -0.5090
60 A A 0.0000
61 T A -0.1308
62 A A 0.0433
63 C A -0.0086
64 T A -0.1554
65 S A -0.4135
66 S A -0.4557
67 S A -0.4915
68 G A -0.6272
69 C A 0.0000
70 P A -0.6775
71 G A -0.6950
72 T A -0.5153
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 -0.3161 1.2803 View CSV PDB
4.5 -0.3161 1.2803 View CSV PDB
5.0 -0.3161 1.2803 View CSV PDB
5.5 -0.3161 1.2803 View CSV PDB
6.0 -0.3161 1.2803 View CSV PDB
6.5 -0.3161 1.2803 View CSV PDB
7.0 -0.3161 1.2803 View CSV PDB
7.5 -0.3161 1.2803 View CSV PDB
8.0 -0.3161 1.2803 View CSV PDB
8.5 -0.3161 1.2803 View CSV PDB
9.0 -0.3161 1.2803 View CSV PDB