Project name: 1744

Status: done

Started: 2026-02-09 19:08:59
Chain sequence(s) A: SCCSGSSCTTCTGACTGCGTCTGATTCTGSSSCTSATTCTGSTSCTNATTCTGSTACTNATTCTGSSNCTSATACTSCSGCPGV
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:00:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b1b8ecf28d78633/tmp/folded.pdb                (00:00:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)
Show buried residues
Minimal score value
-1.9442
Maximal score value
1.5068
Average score
-0.358
Total score value
-30.0754
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 0.0648
2 C A 0.6087
3 C A 0.1949
4 S A -0.3196
5 G A -0.5565
6 S A -0.5809
7 S A -0.4450
8 C A 0.0000
9 T A -0.2411
10 T A -0.2347
11 C A 0.0000
12 T A -0.2435
13 G A -0.2349
14 A A -0.0028
15 C A 0.0000
16 T A -0.3553
17 G A -0.7768
18 C A 0.0000
19 G A -0.6127
20 T A -0.4105
21 C A 0.0000
22 T A -0.3300
23 G A -0.5943
24 A A 0.0000
25 T A -0.2960
26 T A -0.2167
27 C A 0.0000
28 T A -0.5759
29 G A -0.9305
30 S A 0.0000
31 S A -0.5860
32 S A -0.3717
33 C A 0.0000
34 T A -0.6213
35 S A -0.9953
36 A A 0.0000
37 T A -0.4181
38 T A -0.2706
39 C A 0.0000
40 T A -0.5809
41 G A -0.9223
42 S A 0.0000
43 T A -0.4662
44 S A -0.4343
45 C A 0.0000
46 T A -1.1210
47 N A -1.9442
48 A A 0.0000
49 T A -0.6678
50 T A -0.4048
51 C A 0.0000
52 T A -0.5156
53 G A -0.8866
54 S A 0.0000
55 T A -0.6976
56 A A -0.6056
57 C A 0.0000
58 T A -1.2356
59 N A -1.9194
60 A A 0.0000
61 T A -0.6235
62 T A -0.2053
63 C A 0.0000
64 T A -0.3616
65 G A -0.8709
66 S A 0.0000
67 S A -0.8930
68 N A -1.2372
69 C A 0.0000
70 T A -0.8099
71 S A -0.7561
72 A A -0.7317
73 T A -0.3475
74 A A 0.0870
75 C A -0.0272
76 T A -0.1100
77 S A -0.3351
78 C A -0.4526
79 S A -0.5181
80 G A -0.6208
81 C A -0.1242
82 P A -0.1588
83 G A 0.2685
84 V A 1.5068
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 -0.1166 2.036 View CSV PDB
4.5 -0.1166 2.036 View CSV PDB
5.0 -0.1166 2.036 View CSV PDB
5.5 -0.1166 2.036 View CSV PDB
6.0 -0.1166 2.036 View CSV PDB
6.5 -0.1166 2.036 View CSV PDB
7.0 -0.1166 2.036 View CSV PDB
7.5 -0.1166 2.036 View CSV PDB
8.0 -0.1166 2.036 View CSV PDB
8.5 -0.1166 2.036 View CSV PDB
9.0 -0.1166 2.036 View CSV PDB