Project name: 1131

Status: done

Started: 2026-02-09 18:51:42
Chain sequence(s) A: SCCSGSSCSTCSGACTGCGSCTGCTTCTGSTDCANATTCTGSSSCTSASTCTGSTSCTNATTCTGSSNCSNATACTTSTGCPGT
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                                          (00:00:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/332be0c7b5b664f/tmp/folded.pdb                (00:00:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)
Show buried residues
Minimal score value
-2.1122
Maximal score value
0.0
Average score
-0.5924
Total score value
-49.7608
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 -0.1461
2 C A -0.0575
3 C A 0.0000
4 S A -0.6262
5 G A -0.9304
6 S A -0.8035
7 S A -0.8425
8 C A 0.0000
9 S A -0.5384
10 T A -0.1789
11 C A -0.0736
12 S A -0.4032
13 G A -0.2353
14 A A -0.1225
15 C A 0.0000
16 T A -0.6479
17 G A -1.0696
18 C A 0.0000
19 G A -1.2414
20 S A -1.0934
21 C A 0.0000
22 T A -1.0463
23 G A -0.7885
24 C A 0.0000
25 T A -0.4888
26 T A -0.3438
27 C A 0.0000
28 T A -0.6167
29 G A -0.9828
30 S A 0.0000
31 T A -1.2404
32 D A -1.8648
33 C A 0.0000
34 A A -1.1928
35 N A -1.6402
36 A A 0.0000
37 T A -0.6292
38 T A -0.3137
39 C A 0.0000
40 T A -0.6013
41 G A -0.9632
42 S A 0.0000
43 S A -0.8469
44 S A -1.0018
45 C A 0.0000
46 T A -1.1676
47 S A -1.0756
48 A A 0.0000
49 S A -0.8343
50 T A -0.3506
51 C A 0.0000
52 T A -0.5441
53 G A -0.8877
54 S A 0.0000
55 T A -0.7502
56 S A -0.9397
57 C A 0.0000
58 T A -1.6299
59 N A -2.0288
60 A A 0.0000
61 T A -0.8258
62 T A -0.4327
63 C A 0.0000
64 T A -0.3861
65 G A -0.7096
66 S A 0.0000
67 S A -1.0907
68 N A -1.9964
69 C A 0.0000
70 S A -1.8006
71 N A -2.1122
72 A A 0.0000
73 T A -0.5140
74 A A -0.1742
75 C A -0.3125
76 T A -0.1768
77 T A -0.3151
78 S A -0.6442
79 T A -0.8413
80 G A -1.4005
81 C A 0.0000
82 P A -1.0902
83 G A -0.6970
84 T A -0.4608
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 -0.3043 1.4014 View CSV PDB
4.5 -0.3129 1.4014 View CSV PDB
5.0 -0.3247 1.4014 View CSV PDB
5.5 -0.3381 1.4014 View CSV PDB
6.0 -0.3521 1.4014 View CSV PDB
6.5 -0.3663 1.4014 View CSV PDB
7.0 -0.3806 1.4014 View CSV PDB
7.5 -0.3948 1.4014 View CSV PDB
8.0 -0.4088 1.4014 View CSV PDB
8.5 -0.4222 1.4014 View CSV PDB
9.0 -0.434 1.4014 View CSV PDB