Project name: 1776

Status: done

Started: 2026-02-09 19:09:15
Chain sequence(s) A: SCCSGSSCTTCTGACTGCGSCSGNTTCTGSTDCANATTCTGSSNCSSATTCTGSSSCTSASTCTGSTSCSSATACTSSSGCPGS
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4717c0e7157076d/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)
Show buried residues
Minimal score value
-1.6944
Maximal score value
0.5264
Average score
-0.3955
Total score value
-33.2195
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 0.0713
2 C A 0.5264
3 C A -0.0163
4 S A -0.5640
5 G A -0.6948
6 S A -0.7088
7 S A -0.6733
8 C A 0.0000
9 T A -0.3183
10 T A -0.0903
11 C A 0.0518
12 T A -0.0658
13 G A -0.0316
14 A A 0.0323
15 C A 0.0000
16 T A -0.4430
17 G A -0.8157
18 C A 0.0000
19 G A -0.8205
20 S A -0.7085
21 C A 0.0000
22 S A -1.0488
23 G A -0.9949
24 N A 0.0000
25 T A -0.5144
26 T A -0.3668
27 C A 0.0000
28 T A -0.5900
29 G A -0.9047
30 S A 0.0000
31 T A -0.8847
32 D A -1.2031
33 C A 0.0000
34 A A -1.1990
35 N A -1.6944
36 A A 0.0000
37 T A -0.4945
38 T A -0.2976
39 C A 0.0000
40 T A -0.5526
41 G A -0.8763
42 S A 0.0000
43 S A -0.8517
44 N A -1.1464
45 C A 0.0000
46 S A -0.8453
47 S A -0.8339
48 A A 0.0000
49 T A -0.4132
50 T A -0.1873
51 C A 0.0000
52 T A -0.5141
53 G A -0.8312
54 S A 0.0000
55 S A -0.6583
56 S A -0.6444
57 C A 0.0000
58 T A -0.5481
59 S A -0.4814
60 A A 0.0000
61 S A -0.2533
62 T A -0.0886
63 C A 0.0000
64 T A -0.3494
65 G A -0.6893
66 S A 0.0000
67 T A -0.5245
68 S A -0.6320
69 C A 0.0000
70 S A -0.6457
71 S A -0.5335
72 A A 0.0000
73 T A -0.1716
74 A A 0.0855
75 C A 0.0129
76 T A -0.1189
77 S A -0.4215
78 S A -0.4668
79 S A -0.5720
80 G A -0.7303
81 C A -0.4517
82 P A -0.6289
83 G A -0.7043
84 S A -0.4894
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 -0.3201 1.2905 View CSV PDB
4.5 -0.325 1.2905 View CSV PDB
5.0 -0.3305 1.2905 View CSV PDB
5.5 -0.3363 1.2905 View CSV PDB
6.0 -0.3422 1.2905 View CSV PDB
6.5 -0.3481 1.2905 View CSV PDB
7.0 -0.354 1.2905 View CSV PDB
7.5 -0.3598 1.2905 View CSV PDB
8.0 -0.3654 1.2905 View CSV PDB
8.5 -0.3702 1.2905 View CSV PDB
9.0 -0.3738 1.2905 View CSV PDB