Project name: 1517

Status: done

Started: 2026-02-09 19:08:19
Chain sequence(s) A: SCCSGSSCTTCTGACTGCGSCTSCATCTGSTDCSSASTCTGSTNCTNATTCTGSTACSSANTCTGSSSCAGATACTSSSGCPGT
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                                          (00:00:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d5f469e5cf219e7/tmp/folded.pdb                (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)
Show buried residues
Minimal score value
-1.6236
Maximal score value
0.4036
Average score
-0.436
Total score value
-36.6255
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 -0.0044
2 C A 0.4036
3 C A 0.0670
4 S A -0.4075
5 G A -0.6360
6 S A -0.6264
7 S A -0.5749
8 C A 0.0000
9 T A -0.2677
10 T A -0.0695
11 C A 0.0477
12 T A -0.1260
13 G A -0.1043
14 A A 0.0580
15 C A 0.0000
16 T A -0.4170
17 G A -0.8168
18 C A 0.0000
19 G A -0.6462
20 S A -0.5576
21 C A 0.0000
22 T A -0.5287
23 S A -0.3635
24 C A 0.0000
25 A A -0.1835
26 T A -0.1701
27 C A 0.0000
28 T A -0.6005
29 G A -0.8931
30 S A 0.0000
31 T A -0.8275
32 D A -1.0052
33 C A 0.0000
34 S A -1.0175
35 S A -0.8848
36 A A 0.0000
37 S A -0.5897
38 T A -0.3398
39 C A 0.0000
40 T A -0.5522
41 G A -0.8806
42 S A 0.0000
43 T A -0.7769
44 N A -1.1862
45 C A 0.0000
46 T A -1.1609
47 N A -1.6236
48 A A 0.0000
49 T A -1.0028
50 T A -0.6563
51 C A 0.0000
52 T A -0.5214
53 G A -0.8338
54 S A 0.0000
55 T A -0.5767
56 A A -0.6902
57 C A 0.0000
58 S A -1.0053
59 S A -1.1787
60 A A 0.0000
61 N A -1.4523
62 T A -0.7124
63 C A 0.0000
64 T A -0.3756
65 G A -0.6888
66 S A 0.0000
67 S A -0.5317
68 S A -0.6424
69 C A 0.0000
70 A A -0.7701
71 G A -1.0040
72 A A 0.0000
73 T A -0.6065
74 A A -0.3577
75 C A -0.3178
76 T A -0.1793
77 S A -0.4286
78 S A -0.5098
79 S A -0.6243
80 G A -0.8022
81 C A 0.0000
82 P A -0.6979
83 G A -0.7087
84 T A -0.4879
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 -0.2442 1.9977 View CSV PDB
4.5 -0.2503 1.9977 View CSV PDB
5.0 -0.2567 1.9977 View CSV PDB
5.5 -0.2631 1.9977 View CSV PDB
6.0 -0.2696 1.9977 View CSV PDB
6.5 -0.276 1.9977 View CSV PDB
7.0 -0.2824 1.9977 View CSV PDB
7.5 -0.2885 1.9977 View CSV PDB
8.0 -0.2938 1.9977 View CSV PDB
8.5 -0.2976 1.9977 View CSV PDB
9.0 -0.2996 1.9977 View CSV PDB