Project name: 0001622

Status: done

Started: 2026-02-23 18:06:45
Chain sequence(s) A: SCCSGSSCSGCSGACTGCGSCSGCTTCTGSSGCANATTCTGSTSCTTATTCTGSTSCTNATTCTGSTSCTGATACTGSTGCPGT
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                                          (00:00:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d79d32314df645/tmp/folded.pdb                 (00:00:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:54)
Show buried residues
Minimal score value
-1.5554
Maximal score value
0.4242
Average score
-0.436
Total score value
-36.6224
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 -0.1683
2 C A 0.0334
3 C A 0.4242
4 S A -0.2255
5 G A -0.3331
6 S A -0.5049
7 S A -0.4821
8 C A 0.0000
9 S A -0.6946
10 G A -0.8147
11 C A 0.0000
12 S A -0.5906
13 G A -0.4117
14 A A -0.0249
15 C A 0.0000
16 T A -0.2877
17 G A -0.5908
18 C A 0.0000
19 G A -0.6477
20 S A -0.6662
21 C A 0.0000
22 S A -1.0032
23 G A -1.2050
24 C A 0.0000
25 T A -0.5086
26 T A -0.3389
27 C A 0.0000
28 T A -0.5377
29 G A -0.9563
30 S A 0.0000
31 S A -0.6759
32 G A -0.5042
33 C A 0.0000
34 A A -0.8819
35 N A -1.5230
36 A A 0.0000
37 T A -0.5046
38 T A -0.2782
39 C A 0.0000
40 T A -0.5570
41 G A -0.9417
42 S A 0.0000
43 T A -0.5145
44 S A -0.4086
45 C A 0.0000
46 T A -0.8013
47 T A -1.0650
48 A A 0.0000
49 T A -0.5342
50 T A -0.2450
51 C A 0.0000
52 T A -0.5610
53 G A -0.9838
54 S A 0.0000
55 T A -0.4805
56 S A -0.4075
57 C A 0.0000
58 T A -0.8771
59 N A -1.5554
60 A A 0.0000
61 T A -0.4731
62 T A -0.2567
63 C A 0.0000
64 T A -0.5067
65 G A -0.9148
66 S A 0.0000
67 T A -0.5515
68 S A -0.5260
69 C A 0.0000
70 T A -0.8426
71 G A -1.1097
72 A A -0.7527
73 T A -0.4324
74 A A -0.0559
75 C A -0.2083
76 T A -0.3078
77 G A -0.7431
78 S A -0.6549
79 T A -0.5395
80 G A -0.6751
81 C A -0.5316
82 P A -0.6429
83 G A -0.6732
84 T A -0.3886
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 -0.1015 1.7569 View CSV PDB
4.5 -0.1015 1.7569 View CSV PDB
5.0 -0.1015 1.7569 View CSV PDB
5.5 -0.1015 1.7569 View CSV PDB
6.0 -0.1015 1.7569 View CSV PDB
6.5 -0.1015 1.7569 View CSV PDB
7.0 -0.1015 1.7569 View CSV PDB
7.5 -0.1015 1.7569 View CSV PDB
8.0 -0.1015 1.7569 View CSV PDB
8.5 -0.1015 1.7569 View CSV PDB
9.0 -0.1015 1.7569 View CSV PDB