Project name: bfd4396971e7234

Status: done

Started: 2026-04-20 06:51:25
Chain sequence(s) A: GVVAAAEKTKQGGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVK
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:04)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:00:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bfd4396971e7234/tmp/folded.pdb                (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:52)
Show buried residues
Minimal score value
-3.3616
Maximal score value
3.2087
Average score
0.0363
Total score value
2.6533
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
14 G A 0.9127
15 V A 2.6193
16 V A 2.7805
17 A A 1.6850
18 A A 0.2915
19 A A -1.1763
20 E A -2.9337
21 K A -3.2892
22 T A -2.5827
23 K A -3.0681
24 Q A -2.4452
25 G A -1.6098
36 G A 0.8730
37 V A 2.7875
38 L A 3.2007
39 Y A 3.2087
40 V A 2.5186
41 G A 0.3524
42 S A -0.3986
43 K A -1.9065
44 T A -2.0610
45 K A -2.8667
46 E A -2.0927
47 G A -0.1811
48 V A 1.6128
49 V A 1.5290
50 H A 0.3353
51 G A 0.5153
52 V A 1.7613
53 A A 0.9996
54 T A 1.1825
55 V A 1.4470
56 A A -0.7419
57 E A -2.4688
58 K A -3.1856
59 T A -2.8250
60 K A -3.3616
61 E A -3.0851
62 Q A -1.4258
63 V A 0.3329
64 T A 0.2603
65 N A 0.0145
66 V A 1.0477
67 G A 0.3376
68 G A 0.3225
69 A A 1.2427
70 V A 1.9562
71 V A 1.9313
72 T A 1.3256
73 G A 1.4330
74 V A 1.9160
75 T A 1.1800
76 A A 1.4029
77 V A 1.6626
78 A A 0.1412
79 Q A -1.5001
80 K A -2.3022
81 T A -0.7597
82 V A 0.0019
83 E A -1.8451
84 G A -1.6828
85 A A -1.6429
86 G A -0.7614
87 S A 0.4626
88 I A 1.7609
89 A A 1.5388
90 A A 1.0767
91 A A 1.1895
92 T A 0.0709
93 G A 0.1258
94 F A 2.0044
95 V A 1.7620
96 K A -0.2603
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.0947 3.8428 View CSV PDB
4.5 0.0499 3.8467 View CSV PDB
5.0 -0.0079 3.8584 View CSV PDB
5.5 -0.0568 3.8902 View CSV PDB
6.0 -0.069 3.9607 View CSV PDB
6.5 -0.0275 4.0769 View CSV PDB
7.0 0.0613 4.2243 View CSV PDB
7.5 0.1786 4.3858 View CSV PDB
8.0 0.3088 4.5522 View CSV PDB
8.5 0.4433 4.7196 View CSV PDB
9.0 0.5776 4.8856 View CSV PDB