Project name: 1291

Status: done

Started: 2026-02-09 18:53:20
Chain sequence(s) A: SCCSGSSCSTCTTACTGCGSCTGNTTCTGSTDCANATTCTGSTSCSNATTCTGSSSCSGATACTSSSGCPGT
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c5949cf11968715/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)
Show buried residues
Minimal score value
-2.0982
Maximal score value
0.6271
Average score
-0.4867
Total score value
-35.0448
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 0.0748
2 C A 0.6271
3 C A 0.0596
4 S A -0.4872
5 G A -0.6621
6 S A -0.6801
7 S A -0.7713
8 C A 0.0000
9 S A -0.4310
10 T A -0.1289
11 C A 0.0359
12 T A -0.1447
13 T A -0.0557
14 A A 0.0836
15 C A 0.0000
16 T A -0.4899
17 G A -0.9719
18 C A 0.0000
19 G A -0.9761
20 S A -0.9656
21 C A 0.0000
22 T A -1.1025
23 G A -1.1604
24 N A 0.0000
25 T A -0.4926
26 T A -0.3230
27 C A 0.0000
28 T A -0.6315
29 G A -0.9462
30 S A 0.0000
31 T A -1.0498
32 D A -1.6093
33 C A 0.0000
34 A A -1.6204
35 N A -2.0982
36 A A 0.0000
37 T A -0.8142
38 T A -0.4199
39 C A 0.0000
40 T A -0.5564
41 G A -0.8916
42 S A 0.0000
43 T A -0.7707
44 S A -1.0232
45 C A 0.0000
46 S A -1.4630
47 N A -1.9773
48 A A 0.0000
49 T A -0.6299
50 T A -0.2214
51 C A 0.0000
52 T A -0.3743
53 G A -0.7087
54 S A 0.0000
55 S A -0.5675
56 S A -0.8763
57 C A 0.0000
58 S A -1.0852
59 G A -1.0801
60 A A 0.0000
61 T A -0.2801
62 A A 0.0474
63 C A 0.0190
64 T A -0.1444
65 S A -0.4246
66 S A -0.4964
67 S A -0.5853
68 G A -0.8087
69 C A 0.0000
70 P A -0.7632
71 G A -0.7117
72 T A -0.5197
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 -0.2125 1.457 View CSV PDB
4.5 -0.2185 1.457 View CSV PDB
5.0 -0.2282 1.457 View CSV PDB
5.5 -0.2404 1.457 View CSV PDB
6.0 -0.2537 1.457 View CSV PDB
6.5 -0.2675 1.457 View CSV PDB
7.0 -0.2813 1.457 View CSV PDB
7.5 -0.2952 1.457 View CSV PDB
8.0 -0.309 1.457 View CSV PDB
8.5 -0.3225 1.457 View CSV PDB
9.0 -0.3351 1.457 View CSV PDB