Project name: 1495

Status: done

Started: 2026-02-09 19:08:00
Chain sequence(s) A: SCCSGSSCTTCTGACTGCGSCTAATTCTGSTNCSSATTCTGSTTCTSAATCTGSTACSNANTCTGSSSCSGATACTSSSGCPGS
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4c1da638bf1682f/tmp/folded.pdb                (00:00:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)
Show buried residues
Minimal score value
-1.9076
Maximal score value
0.5398
Average score
-0.4259
Total score value
-35.7758
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 0.0438
2 C A 0.5398
3 C A 0.0106
4 S A -0.4343
5 G A -0.6828
6 S A -0.7085
7 S A -0.7199
8 C A 0.0000
9 T A -0.3214
10 T A -0.0693
11 C A 0.0000
12 T A -0.0585
13 G A 0.0288
14 A A 0.0859
15 C A 0.0000
16 T A -0.5383
17 G A -0.9594
18 C A 0.0000
19 G A -0.7936
20 S A -0.6899
21 C A 0.0000
22 T A -0.4846
23 A A -0.2744
24 A A 0.0000
25 T A -0.2198
26 T A -0.1739
27 C A 0.0000
28 T A -0.6214
29 G A -0.9237
30 S A 0.0000
31 T A -0.7986
32 N A -0.9783
33 C A 0.0000
34 S A -0.5523
35 S A -0.4847
36 A A 0.0000
37 T A -0.3472
38 T A -0.1516
39 C A 0.0000
40 T A -0.5729
41 G A -0.9072
42 S A 0.0000
43 T A -0.5333
44 T A -0.4455
45 C A 0.0000
46 T A -0.7287
47 S A -0.7239
48 A A 0.0000
49 A A -0.8567
50 T A -0.5958
51 C A 0.0000
52 T A -0.5433
53 G A -0.8592
54 S A 0.0000
55 T A -0.3674
56 A A -0.4242
57 C A 0.0000
58 S A -1.2768
59 N A -1.9076
60 A A 0.0000
61 N A -1.7132
62 T A -0.8174
63 C A 0.0000
64 T A -0.3859
65 G A -0.7366
66 S A 0.0000
67 S A -0.5238
68 S A -0.7295
69 C A 0.0000
70 S A -1.1854
71 G A -1.3687
72 A A 0.0000
73 T A -0.5889
74 A A -0.2753
75 C A -0.2052
76 T A -0.1545
77 S A -0.4335
78 S A -0.4899
79 S A -0.5854
80 G A -0.7926
81 C A -0.6377
82 P A -0.7584
83 G A -0.7569
84 S A -0.6170
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 -0.2693 1.2695 View CSV PDB
4.5 -0.2693 1.2695 View CSV PDB
5.0 -0.2693 1.2695 View CSV PDB
5.5 -0.2693 1.2695 View CSV PDB
6.0 -0.2693 1.2695 View CSV PDB
6.5 -0.2693 1.2695 View CSV PDB
7.0 -0.2693 1.2695 View CSV PDB
7.5 -0.2693 1.2695 View CSV PDB
8.0 -0.2693 1.2695 View CSV PDB
8.5 -0.2693 1.2695 View CSV PDB
9.0 -0.2693 1.2695 View CSV PDB