Project name: 1680

Status: done

Started: 2026-02-09 18:55:20
Chain sequence(s) A: SCCGGGSCATCSGACTGCGSCTGCTTCTGSTDCANATTCTSSTSCTSATTCTGSSSCAGATACTGSAGCPGT
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                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dcfab4b720ab02a/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:11)
Show buried residues
Minimal score value
-1.6043
Maximal score value
0.0
Average score
-0.4562
Total score value
-32.844
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 -0.5200
2 C A -0.1824
3 C A 0.0000
4 G A -0.9063
5 G A -1.1507
6 G A -1.0954
7 S A -0.8440
8 C A 0.0000
9 A A -0.1516
10 T A -0.1002
11 C A -0.0586
12 S A -0.4139
13 G A -0.2913
14 A A -0.1094
15 C A 0.0000
16 T A -0.6236
17 G A -0.9749
18 C A 0.0000
19 G A -1.1820
20 S A -1.0174
21 C A 0.0000
22 T A -0.9001
23 G A -0.7167
24 C A 0.0000
25 T A -0.5539
26 T A -0.3580
27 C A 0.0000
28 T A -0.4987
29 G A -0.7925
30 S A 0.0000
31 T A -0.9754
32 D A -1.5188
33 C A 0.0000
34 A A -1.1108
35 N A -1.6043
36 A A 0.0000
37 T A -0.5127
38 T A -0.2884
39 C A 0.0000
40 T A -0.4671
41 S A -0.6797
42 S A 0.0000
43 T A -0.6821
44 S A -0.8062
45 C A 0.0000
46 T A -0.7596
47 S A -0.7918
48 A A 0.0000
49 T A -0.2132
50 T A -0.1418
51 C A 0.0000
52 T A -0.4553
53 G A -0.7541
54 S A 0.0000
55 S A -0.4540
56 S A -0.5698
57 C A 0.0000
58 A A -0.4803
59 G A -0.5896
60 A A 0.0000
61 T A -0.2436
62 A A -0.1143
63 C A -0.3076
64 T A -0.3661
65 G A -0.6856
66 S A -0.5672
67 A A -0.4224
68 G A -0.6372
69 C A -0.4952
70 P A -0.6339
71 G A -0.6847
72 T A -0.3896
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 0.0362 2.2608 View CSV PDB
4.5 0.0305 2.2608 View CSV PDB
5.0 0.0213 2.2608 View CSV PDB
5.5 0.0096 2.2608 View CSV PDB
6.0 -0.003 2.2608 View CSV PDB
6.5 -0.0161 2.2608 View CSV PDB
7.0 -0.0293 2.2608 View CSV PDB
7.5 -0.0425 2.2608 View CSV PDB
8.0 -0.0556 2.2608 View CSV PDB
8.5 -0.0684 2.2608 View CSV PDB
9.0 -0.0804 2.2608 View CSV PDB