Project name: 3cf0a691a6c9222

Status: done

Started: 2025-12-26 14:15:06
Chain sequence(s) A: HMVAIRTQVYTLGQAETAAGVAQKYNMSVEALRKLNQLRTFAHGFDRLQPGDELDVPLSPLPKVHWHN
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3cf0a691a6c9222/tmp/folded.pdb                (00:02:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:49)
Show buried residues
Minimal score value
-3.6992
Maximal score value
2.0882
Average score
-0.8995
Total score value
-61.1628
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 H A 0.0708
2 M A 1.6268
3 V A 2.0882
4 A A 1.1906
5 I A 1.3005
6 R A -0.6827
7 T A 0.0613
8 Q A 0.3293
9 V A 1.2607
10 Y A 0.2870
11 T A -1.0045
12 L A 0.0000
13 G A -1.4749
14 Q A -1.7219
15 A A -1.0808
16 E A -1.3652
17 T A -1.3286
18 A A -1.5743
19 A A -1.0291
20 G A -1.3694
21 V A 0.0000
22 A A 0.0000
23 Q A -2.1187
24 K A -2.4139
25 Y A 0.0000
26 N A -1.4639
27 M A -1.0656
28 S A -1.1680
29 V A -1.4588
30 E A -2.5798
31 A A -1.9092
32 L A 0.0000
33 R A -3.6992
34 K A -3.2089
35 L A -1.4794
36 N A 0.0000
37 Q A -2.0043
38 L A -0.2409
39 R A -1.8679
40 T A -0.9569
41 F A -1.4149
42 A A -0.9330
43 H A -2.0288
44 G A -2.1469
45 F A 0.0000
46 D A -3.1264
47 R A -3.2190
48 L A -2.4213
49 Q A -2.4399
50 P A -1.7168
51 G A -1.6637
52 D A -1.9818
53 E A -2.0104
54 L A 0.0000
55 D A -0.4210
56 V A 0.0000
57 P A 0.0000
58 L A 1.2274
59 S A 0.1217
60 P A -0.6877
61 L A -0.1312
62 P A -0.6563
63 K A -1.0961
64 V A 0.6112
65 H A -0.5178
66 W A 0.1646
67 H A -1.0737
68 N A -1.5494
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 -0.9979 1.5383 View CSV PDB
4.5 -1.0491 1.5467 View CSV PDB
5.0 -1.1083 1.5695 View CSV PDB
5.5 -1.1559 1.6198 View CSV PDB
6.0 -1.1719 1.6961 View CSV PDB
6.5 -1.1523 1.7701 View CSV PDB
7.0 -1.112 1.816 View CSV PDB
7.5 -1.0665 1.836 View CSV PDB
8.0 -1.0202 1.8432 View CSV PDB
8.5 -0.9718 1.8456 View CSV PDB
9.0 -0.919 1.9837 View CSV PDB