Project name: 643

Status: done

Started: 2026-02-09 19:06:00
Chain sequence(s) A: SCCSGSSCTTCTGACTGCGSCTGCSTCTGSSNCASATTCTGSTNCTNATTCTGSSGCTSATTCTSSTSCSSATACTSSSGCPGS
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/55e7f03a738ed68/tmp/folded.pdb                (00:00:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)
Show buried residues
Minimal score value
-1.6688
Maximal score value
0.6101
Average score
-0.4074
Total score value
-34.2185
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 0.1347
2 C A 0.6101
3 C A 0.1300
4 S A -0.3796
5 G A -0.6517
6 S A -0.6873
7 S A -0.6227
8 C A 0.0000
9 T A -0.3351
10 T A -0.1168
11 C A 0.0000
12 T A -0.2406
13 G A -0.1250
14 A A -0.0141
15 C A 0.0000
16 T A -0.5601
17 G A -0.9684
18 C A 0.0000
19 G A -0.8419
20 S A -0.7152
21 C A 0.0000
22 T A -0.7619
23 G A -0.7372
24 C A 0.0000
25 S A -0.3707
26 T A -0.2473
27 C A 0.0000
28 T A -0.5861
29 G A -0.8999
30 S A 0.0000
31 S A -1.0432
32 N A -1.1948
33 C A 0.0000
34 A A -1.1051
35 S A -0.9833
36 A A 0.0000
37 T A -0.4696
38 T A -0.3064
39 C A 0.0000
40 T A -0.5066
41 G A -0.8272
42 S A 0.0000
43 T A -1.0521
44 N A -1.6688
45 C A 0.0000
46 T A -1.2413
47 N A -1.6103
48 A A 0.0000
49 T A -0.4866
50 T A -0.2854
51 C A 0.0000
52 T A -0.4289
53 G A -0.6774
54 S A 0.0000
55 S A -0.7544
56 G A -0.9934
57 C A 0.0000
58 T A -0.7912
59 S A -0.7722
60 A A 0.0000
61 T A -0.2782
62 T A -0.0598
63 C A 0.0000
64 T A -0.2626
65 S A -0.5121
66 S A 0.0000
67 T A -0.4878
68 S A -0.6837
69 C A 0.0000
70 S A -0.6176
71 S A -0.5326
72 A A 0.0000
73 T A -0.2139
74 A A 0.0179
75 C A 0.0311
76 T A -0.0840
77 S A -0.3488
78 S A -0.4017
79 S A -0.5434
80 G A -0.7268
81 C A -0.4805
82 P A -0.6355
83 G A -0.6756
84 S A -0.5379
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 -0.331 1.3627 View CSV PDB
4.5 -0.331 1.3627 View CSV PDB
5.0 -0.331 1.3627 View CSV PDB
5.5 -0.331 1.3627 View CSV PDB
6.0 -0.331 1.3627 View CSV PDB
6.5 -0.331 1.3627 View CSV PDB
7.0 -0.331 1.3627 View CSV PDB
7.5 -0.331 1.3627 View CSV PDB
8.0 -0.331 1.3627 View CSV PDB
8.5 -0.331 1.3627 View CSV PDB
9.0 -0.331 1.3627 View CSV PDB