Project name: 737_01

Status: done

Started: 2026-02-23 18:08:16
Chain sequence(s) A: SCCSGSSCSSCSGACTGCGSCSGCTTCTGSTDCSSATTCTGSSSCTSATTCTGSTSCTSATTCTGSSSCTGATACTGSTGCPGS
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                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fffbe90417c775f/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)
Show buried residues
Minimal score value
-1.2144
Maximal score value
0.191
Average score
-0.3734
Total score value
-31.3689
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 -0.0978
2 C A 0.1910
3 C A -0.0539
4 S A -0.5080
5 G A -0.5649
6 S A -0.6256
7 S A -0.7139
8 C A 0.0000
9 S A -0.4742
10 S A -0.4889
11 C A 0.0000
12 S A -0.4036
13 G A -0.2289
14 A A -0.0976
15 C A 0.0000
16 T A -0.5091
17 G A -0.9283
18 C A 0.0000
19 G A -0.8930
20 S A -0.9183
21 C A 0.0000
22 S A -0.7663
23 G A -0.7472
24 C A 0.0000
25 T A -0.3023
26 T A -0.2167
27 C A 0.0000
28 T A -0.6879
29 G A -1.0313
30 S A 0.0000
31 T A -0.9655
32 D A -1.2144
33 C A 0.0000
34 S A -0.6348
35 S A -0.5470
36 A A 0.0000
37 T A -0.2821
38 T A -0.1694
39 C A 0.0000
40 T A -0.5897
41 G A -0.9609
42 S A 0.0000
43 S A -0.7499
44 S A -0.6927
45 C A 0.0000
46 T A -0.5248
47 S A -0.4941
48 A A 0.0000
49 T A -0.2542
50 T A -0.1621
51 C A 0.0000
52 T A -0.6072
53 G A -0.9690
54 S A 0.0000
55 T A -0.5518
56 S A -0.5078
57 C A 0.0000
58 T A -0.4260
59 S A -0.5765
60 A A 0.0000
61 T A -0.2595
62 T A -0.1401
63 C A 0.0000
64 T A -0.4779
65 G A -0.9527
66 S A 0.0000
67 S A -0.6318
68 S A -0.4297
69 C A 0.0000
70 T A -0.4280
71 G A -0.6322
72 A A 0.0000
73 T A -0.2134
74 A A -0.0190
75 C A -0.1507
76 T A -0.2496
77 G A -0.7110
78 S A -0.5857
79 T A -0.4612
80 G A -0.5172
81 C A -0.0871
82 P A -0.4601
83 G A -0.5753
84 S A -0.4401
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 -0.2703 2.3615 View CSV PDB
4.5 -0.2769 2.3615 View CSV PDB
5.0 -0.2849 2.3615 View CSV PDB
5.5 -0.2935 2.3615 View CSV PDB
6.0 -0.3022 2.3615 View CSV PDB
6.5 -0.3111 2.3615 View CSV PDB
7.0 -0.3199 2.3615 View CSV PDB
7.5 -0.3287 2.3615 View CSV PDB
8.0 -0.3372 2.3615 View CSV PDB
8.5 -0.345 2.3615 View CSV PDB
9.0 -0.3512 2.3615 View CSV PDB