Project name: 2f8af22ecae5185

Status: done

Started: 2026-05-12 11:25:38
Chain sequence(s) A: SSVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTATN
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                                          (00:00:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2f8af22ecae5185/tmp/folded.pdb                (00:00:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)
Show buried residues
Minimal score value
-3.5107
Maximal score value
1.9515
Average score
-0.4187
Total score value
-37.6854
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 -0.0141
2 S A 0.2428
3 V A 0.4235
4 Q A -0.4985
5 T A -0.1379
6 A A -0.1418
7 A A 0.0848
8 T A 0.2116
9 S A 0.2597
10 W A 0.3703
11 G A 0.1820
12 T A 0.5198
13 V A 1.2592
14 P A 0.7067
15 S A 0.0777
16 I A 0.4047
17 R A 0.0084
18 V A 0.0822
19 Y A 0.0000
20 T A -1.0851
21 A A 0.0000
22 N A -2.2377
23 N A -2.4253
24 G A -2.8770
25 K A -3.5107
26 I A 0.0000
27 T A -1.3838
28 E A 0.0000
29 R A -0.6813
30 C A 0.0000
31 W A -0.0884
32 D A -0.7038
33 G A -0.6598
34 K A -1.6013
35 G A -0.6202
36 W A 0.2743
37 Y A 0.3504
38 T A -0.1353
39 G A -0.3323
40 A A -0.4485
41 F A 0.0000
42 N A -1.8583
43 E A -1.5928
44 P A -2.2763
45 G A 0.0000
46 D A -3.3746
47 N A -2.5344
48 V A 0.0000
49 S A -0.3230
50 V A 0.1395
51 T A 0.0758
52 S A 0.4258
53 W A 1.2871
54 L A 1.6783
55 V A 1.9515
56 G A 0.6498
57 S A 0.3215
58 A A 0.5037
59 I A 0.5826
60 H A 0.2512
61 I A 0.0000
62 R A -0.3408
63 V A 0.0000
64 Y A 0.0778
65 A A 0.0000
66 S A -1.2525
67 T A -1.4991
68 G A -1.1990
69 T A -0.7736
70 T A -0.5402
71 T A -0.3271
72 T A -0.2709
73 E A -0.2881
74 W A -0.5829
75 C A 0.0000
76 W A -0.9641
77 D A -1.2849
78 G A -1.5311
79 N A -1.8245
80 G A -1.0415
81 W A -0.9723
82 T A -1.1454
83 K A -1.5816
84 G A -0.6168
85 A A 0.0229
86 Y A 0.5943
87 T A 0.1815
88 A A -0.2029
89 T A -0.7071
90 N A -1.3982
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 -0.0185 2.5585 View CSV PDB
4.5 -0.0491 2.5369 View CSV PDB
5.0 -0.0838 2.514 View CSV PDB
5.5 -0.1175 2.4991 View CSV PDB
6.0 -0.1437 2.5089 View CSV PDB
6.5 -0.1565 2.5218 View CSV PDB
7.0 -0.155 2.5327 View CSV PDB
7.5 -0.1433 2.5386 View CSV PDB
8.0 -0.125 2.541 View CSV PDB
8.5 -0.1009 2.5418 View CSV PDB
9.0 -0.0706 2.5421 View CSV PDB