Project name: 148

Status: done

Started: 2026-02-09 15:58:52
Chain sequence(s) A: SCCLGSSCSSCGGACTGCGSCTGCTTCTGSTDCANATTCTGSTSCTSASTCTGSSNCTTATTCTGSSSCSGATACTSSSGCPGS
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                                          (00:00:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6c06708d4fe55ad/tmp/folded.pdb                (00:00:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:34)
Show buried residues
Minimal score value
-1.6987
Maximal score value
1.2586
Average score
-0.3772
Total score value
-31.6844
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 0.4860
2 C A 0.8836
3 C A 0.7717
4 L A 1.2586
5 G A 0.1330
6 S A -0.3673
7 S A -0.4202
8 C A 0.0000
9 S A -0.5512
10 S A -0.3836
11 C A -0.1937
12 G A -0.6868
13 G A -0.2165
14 A A 0.1873
15 C A 0.0000
16 T A 0.0881
17 G A -0.4757
18 C A 0.0000
19 G A -0.7511
20 S A -0.9310
21 C A 0.0000
22 T A -1.1425
23 G A -1.1510
24 C A 0.0000
25 T A -0.5962
26 T A -0.3997
27 C A 0.0000
28 T A -0.4301
29 G A -0.9219
30 S A 0.0000
31 T A -1.0234
32 D A -1.5246
33 C A 0.0000
34 A A -1.2402
35 N A -1.6987
36 A A 0.0000
37 T A -0.4879
38 T A -0.3069
39 C A 0.0000
40 T A -0.5841
41 G A -0.9302
42 S A 0.0000
43 T A -0.8921
44 S A -1.0690
45 C A 0.0000
46 T A -0.8929
47 S A -0.8279
48 A A 0.0000
49 S A -0.3137
50 T A -0.1927
51 C A 0.0000
52 T A -0.5382
53 G A -0.8892
54 S A 0.0000
55 S A -0.8787
56 N A -1.1928
57 C A 0.0000
58 T A -0.6793
59 T A -0.5175
60 A A 0.0000
61 T A -0.2137
62 T A -0.1141
63 C A 0.0000
64 T A -0.4050
65 G A -0.7393
66 S A 0.0000
67 S A -0.7917
68 S A -0.8372
69 C A 0.0000
70 S A -0.7696
71 G A -0.6114
72 A A 0.0000
73 T A -0.1818
74 A A 0.0511
75 C A 0.0116
76 T A -0.1567
77 S A -0.4424
78 S A -0.4928
79 S A -0.5555
80 G A -0.7580
81 C A -0.3845
82 P A -0.6072
83 G A -0.7246
84 S A -0.4714
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 -0.1746 1.8213 View CSV PDB
4.5 -0.182 1.8213 View CSV PDB
5.0 -0.1916 1.8213 View CSV PDB
5.5 -0.2022 1.8213 View CSV PDB
6.0 -0.2132 1.8213 View CSV PDB
6.5 -0.2242 1.8213 View CSV PDB
7.0 -0.2353 1.8213 View CSV PDB
7.5 -0.2463 1.8213 View CSV PDB
8.0 -0.2571 1.8213 View CSV PDB
8.5 -0.2673 1.8213 View CSV PDB
9.0 -0.2759 1.8213 View CSV PDB