Project name: 1909

Status: done

Started: 2026-02-09 18:55:59
Chain sequence(s) A: GCSGGECLTSTGACTGCGACSGCTTCTGSTDCANATTCTGSTNCSSASTCTGSSNCTTATTCTGSSSCTGATACTSSSGCPGS
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dd599650619c2f6/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)
Show buried residues
Minimal score value
-1.7785
Maximal score value
0.8078
Average score
-0.4693
Total score value
-38.9553
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 G A -0.4811
2 C A -0.4820
3 S A -0.9765
4 G A -1.2799
5 G A -1.4306
6 E A -1.7785
7 C A 0.0000
8 L A 0.8078
9 T A 0.3029
10 S A -0.0854
11 T A -0.1756
12 G A -0.3467
13 A A -0.2512
14 C A 0.0000
15 T A -0.6898
16 G A -1.1855
17 C A 0.0000
18 G A -1.0935
19 A A -0.5862
20 C A 0.0000
21 S A -0.6275
22 G A -0.5555
23 C A 0.0000
24 T A -0.5935
25 T A -0.3857
26 C A 0.0000
27 T A -0.5794
28 G A -0.9402
29 S A 0.0000
30 T A -1.1443
31 D A -1.3970
32 C A 0.0000
33 A A -1.3194
34 N A -1.6826
35 A A 0.0000
36 T A -0.5167
37 T A -0.3099
38 C A 0.0000
39 T A -0.5567
40 G A -0.8789
41 S A 0.0000
42 T A -1.0283
43 N A -1.3963
44 C A 0.0000
45 S A -1.0151
46 S A -0.8763
47 A A 0.0000
48 S A -0.2987
49 T A -0.1788
50 C A 0.0000
51 T A -0.5274
52 G A -0.8394
53 S A 0.0000
54 S A -0.8607
55 N A -1.1931
56 C A 0.0000
57 T A -0.6377
58 T A -0.4619
59 A A 0.0000
60 T A -0.1787
61 T A -0.0750
62 C A 0.0000
63 T A -0.3634
64 G A -0.6832
65 S A 0.0000
66 S A -0.6911
67 S A -0.7447
68 C A 0.0000
69 T A -0.6276
70 G A -0.5375
71 A A 0.0000
72 T A -0.1587
73 A A 0.0264
74 C A 0.0089
75 T A -0.1213
76 S A -0.3935
77 S A -0.4412
78 S A -0.4857
79 G A -0.7045
80 C A -0.4389
81 P A -0.6348
82 G A -0.6995
83 S A -0.4785
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 -0.0524 1.8379 View CSV PDB
4.5 -0.0685 1.8379 View CSV PDB
5.0 -0.089 1.8379 View CSV PDB
5.5 -0.1112 1.8379 View CSV PDB
6.0 -0.1331 1.8379 View CSV PDB
6.5 -0.1527 1.8379 View CSV PDB
7.0 -0.1685 1.8379 View CSV PDB
7.5 -0.1812 1.8379 View CSV PDB
8.0 -0.1919 1.8379 View CSV PDB
8.5 -0.2007 1.8379 View CSV PDB
9.0 -0.2071 1.8379 View CSV PDB