Project name: 5c3c20bacf7b930

Status: done

Started: 2026-06-07 11:21:10
Chain sequence(s) A: MVQIVYKGPGVQIVYKGPGVQIVYKGGHHHHHHENLYFQHAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5c3c20bacf7b930/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)
Show buried residues
Minimal score value
-3.3781
Maximal score value
1.6148
Average score
-1.0003
Total score value
-70.0187
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 M A 1.4318
2 V A 1.6148
3 Q A -0.1263
4 I A 0.0000
5 V A 0.2603
6 Y A -0.1755
7 K A -1.6871
8 G A -1.4353
9 P A -1.2574
10 G A -1.9630
11 V A -1.2766
12 Q A -0.8769
13 I A 0.0000
14 V A 0.2239
15 Y A 0.0000
16 K A -0.5291
17 G A -0.0743
18 P A -0.3610
19 G A -0.8553
20 V A -0.6696
21 Q A -0.9450
22 I A 0.4640
23 V A 1.3263
24 Y A 1.1855
25 K A -0.9610
26 G A -1.5025
27 G A -2.2527
28 H A -3.2882
29 H A -3.3781
30 H A -2.8734
31 H A -2.7356
32 H A -3.2390
33 H A -3.1925
34 E A -2.3451
35 N A -0.9892
36 L A 1.1979
37 Y A 1.2870
38 F A 0.0841
39 Q A -1.4198
40 H A -1.4973
41 A A -1.1159
42 E A -1.5145
43 G A -0.8407
44 T A -0.9056
45 F A -0.6639
46 T A -0.3531
47 S A -0.7808
48 D A -0.9639
49 V A 0.0000
50 S A -0.6123
51 S A -0.9785
52 Y A -1.3559
53 L A -1.0093
54 E A -2.1199
55 G A -2.0183
56 Q A -2.4028
57 A A -2.0925
58 A A -2.0666
59 K A -2.7164
60 E A -2.3906
61 F A 0.0000
62 I A 0.0000
63 A A -0.7544
64 W A -0.2916
65 L A 0.0000
66 V A -0.7731
67 R A -2.0727
68 G A -1.8728
69 R A -2.5105
70 G A -2.0109
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 -1.2075 1.9765 View CSV PDB
4.5 -1.2574 1.9769 View CSV PDB
5.0 -1.3164 1.9783 View CSV PDB
5.5 -1.3603 1.9822 View CSV PDB
6.0 -1.3624 1.9921 View CSV PDB
6.5 -1.3111 2.0112 View CSV PDB
7.0 -1.2268 2.0389 View CSV PDB
7.5 -1.1415 2.0713 View CSV PDB
8.0 -1.0668 2.1055 View CSV PDB
8.5 -0.9985 2.1403 View CSV PDB
9.0 -0.9317 2.175 View CSV PDB