Project name: 001_622

Status: done

Started: 2026-02-23 18:07:27
Chain sequence(s) A: SCCSGSSCSSCSGACTGCGSCSGCTTCTGSSGCANATTCTGSTSCTTATTCTGSTSCTNATTCTGSTSCTGATACTGSTGCPGT
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eae0f38373a659d/tmp/folded.pdb                (00:00:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:48)
Show buried residues
Minimal score value
-1.6876
Maximal score value
0.523
Average score
-0.4245
Total score value
-35.6585
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 0.1167
2 C A 0.5230
3 C A 0.0170
4 S A -0.4560
5 G A -0.8354
6 S A -0.7726
7 S A -0.6799
8 C A 0.0000
9 S A -0.5498
10 S A -0.4198
11 C A -0.2294
12 S A -0.3581
13 G A -0.2006
14 A A 0.0764
15 C A 0.0000
16 T A -0.3660
17 G A -0.7896
18 C A 0.0000
19 G A -0.8489
20 S A -0.7132
21 C A 0.0000
22 S A -0.8914
23 G A -1.1085
24 C A 0.0000
25 T A -0.4916
26 T A -0.2564
27 C A 0.0000
28 T A -0.5638
29 G A -0.9106
30 S A 0.0000
31 S A -0.6993
32 G A -0.4853
33 C A 0.0000
34 A A -0.8687
35 N A -1.6397
36 A A 0.0000
37 T A -0.5098
38 T A -0.2691
39 C A 0.0000
40 T A -0.5483
41 G A -0.8797
42 S A 0.0000
43 T A -0.5148
44 S A -0.3748
45 C A 0.0000
46 T A -0.8510
47 T A -1.0737
48 A A 0.0000
49 T A -0.5296
50 T A -0.1134
51 C A 0.0000
52 T A -0.5528
53 G A -0.8695
54 S A 0.0000
55 T A -0.4569
56 S A -0.3616
57 C A 0.0000
58 T A -0.8893
59 N A -1.6876
60 A A 0.0000
61 T A -0.4626
62 T A -0.2037
63 C A 0.0000
64 T A -0.5076
65 G A -0.8655
66 S A 0.0000
67 T A -0.5163
68 S A -0.4221
69 C A 0.0000
70 T A -0.7606
71 G A -1.0412
72 A A -0.7285
73 T A -0.4129
74 A A -0.0459
75 C A -0.1730
76 T A -0.2935
77 G A -0.6888
78 S A -0.5968
79 T A -0.5044
80 G A -0.6072
81 C A -0.4112
82 P A -0.5797
83 G A -0.5997
84 T A -0.3539
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 -0.129 2.2422 View CSV PDB
4.5 -0.129 2.2422 View CSV PDB
5.0 -0.129 2.2422 View CSV PDB
5.5 -0.129 2.2422 View CSV PDB
6.0 -0.129 2.2422 View CSV PDB
6.5 -0.129 2.2422 View CSV PDB
7.0 -0.129 2.2422 View CSV PDB
7.5 -0.129 2.2422 View CSV PDB
8.0 -0.129 2.2422 View CSV PDB
8.5 -0.129 2.2422 View CSV PDB
9.0 -0.129 2.2422 View CSV PDB