Project name: 1229

Status: done

Started: 2026-02-09 18:52:54
Chain sequence(s) A: GCSGGNCTASTGACTGCGSCTGCTTCTGSTDCASAATCTGSTSCTNATTCTGSSNCTNATTCTGSSSCSGATACTTSAGCPGS
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/16980dc88cd7d08/tmp/folded.pdb                (00:00:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:26)
Show buried residues
Minimal score value
-1.9742
Maximal score value
0.0342
Average score
-0.543
Total score value
-45.0666
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 G A -0.4609
2 C A -0.5432
3 S A -0.8464
4 G A -1.1338
5 G A -1.3955
6 N A -1.8540
7 C A 0.0000
8 T A -0.7171
9 A A -0.2938
10 S A -0.4345
11 T A -0.3721
12 G A -0.3542
13 A A -0.2776
14 C A 0.0000
15 T A -0.6882
16 G A -1.1294
17 C A 0.0000
18 G A -1.3965
19 S A -1.2689
20 C A 0.0000
21 T A -0.7705
22 G A -0.5751
23 C A 0.0000
24 T A -0.2968
25 T A -0.2205
26 C A 0.0000
27 T A -0.5931
28 G A -0.9403
29 S A 0.0000
30 T A -1.1611
31 D A -1.6703
32 C A 0.0000
33 A A -0.9923
34 S A -0.8491
35 A A 0.0000
36 A A -0.3866
37 T A -0.2663
38 C A 0.0000
39 T A -0.5625
40 G A -0.9295
41 S A 0.0000
42 T A -0.8473
43 S A -1.0113
44 C A 0.0000
45 T A -1.4344
46 N A -1.8177
47 A A 0.0000
48 T A -0.7509
49 T A -0.4195
50 C A 0.0000
51 T A -0.5057
52 G A -0.8212
53 S A 0.0000
54 S A -0.6702
55 N A -1.2387
56 C A 0.0000
57 T A -1.3713
58 N A -1.9742
59 A A 0.0000
60 T A -0.4954
61 T A -0.2310
62 C A 0.0000
63 T A -0.2911
64 G A -0.5867
65 S A 0.0000
66 S A -0.5446
67 S A -0.8305
68 C A 0.0000
69 S A -1.0198
70 G A -1.0092
71 A A 0.0000
72 T A -0.1559
73 A A 0.0342
74 C A 0.0230
75 T A -0.0576
76 T A -0.2177
77 S A -0.3193
78 A A -0.3330
79 G A -0.7134
80 C A 0.0000
81 P A -0.7249
82 G A -0.7685
83 S A -0.5827
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 -0.0461 1.3566 View CSV PDB
4.5 -0.0535 1.3566 View CSV PDB
5.0 -0.0643 1.3566 View CSV PDB
5.5 -0.0769 1.3566 View CSV PDB
6.0 -0.0903 1.3566 View CSV PDB
6.5 -0.104 1.3566 View CSV PDB
7.0 -0.1177 1.3566 View CSV PDB
7.5 -0.1314 1.3566 View CSV PDB
8.0 -0.1449 1.3566 View CSV PDB
8.5 -0.158 1.3566 View CSV PDB
9.0 -0.1698 1.3566 View CSV PDB