Project name: 1_13

Status: done

Started: 2026-02-23 18:09:16
Chain sequence(s) A: PGCTGTGCSNCTGACTLDSSCTGCNTCTGSTNCSNATTCTSSTSCVSASTCTGSTSCSSATTCTGSTTCTTATACTSCNGNVGT
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:00:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cfaa2040fdf1f18/tmp/folded.pdb                (00:00:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)
Show buried residues
Minimal score value
-1.6464
Maximal score value
1.2863
Average score
-0.3138
Total score value
-26.363
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 P A -0.7930
2 G A -0.5645
3 C A -0.2794
4 T A 0.0797
5 G A 0.0941
6 T A -0.2071
7 G A -0.8696
8 C A 0.0000
9 S A -1.1854
10 N A -1.5545
11 C A 0.0000
12 T A -1.1116
13 G A -0.8793
14 A A -0.5808
15 C A 0.0000
16 T A 0.4799
17 L A 1.2863
18 D A 0.0000
19 S A -0.3681
20 S A -0.7415
21 C A 0.0000
22 T A -1.3612
23 G A -1.4362
24 C A 0.0000
25 N A -1.5567
26 T A -0.8668
27 C A 0.0000
28 T A 0.1125
29 G A 0.1749
30 S A 0.0000
31 T A -0.4422
32 N A -1.1857
33 C A 0.0000
34 S A -0.9258
35 N A -1.6464
36 A A 0.0000
37 T A -0.7141
38 T A -0.5489
39 C A 0.0000
40 T A -0.3984
41 S A -0.3737
42 S A 0.0000
43 T A -0.3842
44 S A -0.3856
45 C A 0.0000
46 V A 0.3145
47 S A -0.4121
48 A A 0.0000
49 S A -0.1276
50 T A -0.1763
51 C A 0.0000
52 T A -0.4237
53 G A -0.6936
54 S A 0.0000
55 T A -0.3332
56 S A -0.0765
57 C A 0.0000
58 S A -0.0535
59 S A -0.0919
60 A A 0.0000
61 T A -0.1705
62 T A -0.1053
63 C A 0.0000
64 T A -0.4655
65 G A -0.7835
66 S A 0.0000
67 T A -0.8537
68 T A -0.3387
69 C A 0.0000
70 T A 0.0115
71 T A 0.0918
72 A A 0.0000
73 T A 0.0774
74 A A -0.0509
75 C A -0.0844
76 T A -0.3193
77 S A -0.5869
78 C A -0.8741
79 N A -1.3440
80 G A -0.7595
81 N A -0.0354
82 V A 1.1538
83 G A 0.2647
84 T A 0.0167
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 -0.132 1.835 View CSV PDB
4.5 -0.132 1.835 View CSV PDB
5.0 -0.132 1.835 View CSV PDB
5.5 -0.132 1.835 View CSV PDB
6.0 -0.132 1.835 View CSV PDB
6.5 -0.132 1.835 View CSV PDB
7.0 -0.132 1.835 View CSV PDB
7.5 -0.132 1.835 View CSV PDB
8.0 -0.132 1.835 View CSV PDB
8.5 -0.132 1.835 View CSV PDB
9.0 -0.132 1.835 View CSV PDB