Project name: 60d7dc96ab748ad

Status: done

Started: 2025-12-26 14:16:59
Chain sequence(s) A: HMQFDFTVVDRIIDDHGAKQSATIAILQDIQEHYHYLPREIFNHLAKRLGMPSASIYSVATFYENFSL
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)
[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                                          (00:01:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/60d7dc96ab748ad/tmp/folded.pdb                (00:01:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:26)
Show buried residues
Minimal score value
-3.8396
Maximal score value
1.6566
Average score
-0.9705
Total score value
-65.9962
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 -0.7658
2 M A -0.1562
3 Q A -1.3844
4 F A -1.4101
5 D A -1.8279
6 F A -1.1486
7 T A -0.8653
8 V A -1.0503
9 V A 0.0000
10 D A -2.1085
11 R A -3.0147
12 I A -2.3785
13 I A 0.0000
14 D A -3.8396
15 D A -3.3923
16 H A -2.7137
17 G A -2.6552
18 A A -2.6424
19 K A -2.8169
20 Q A -2.0707
21 S A -1.2251
22 A A -0.9572
23 T A 0.0000
24 I A 0.4696
25 A A -0.1019
26 I A 0.0000
27 L A 0.0000
28 Q A -1.5779
29 D A -1.8752
30 I A 0.0000
31 Q A -1.6231
32 E A -2.8522
33 H A -2.0568
34 Y A -0.9561
35 H A -1.3006
36 Y A -0.0199
37 L A 0.0000
38 P A 0.0000
39 R A -2.2795
40 E A -2.9689
41 I A 0.0000
42 F A 0.0000
43 N A -2.4337
44 H A 0.0000
45 L A 0.0000
46 A A -1.6981
47 K A -2.4178
48 R A -2.1816
49 L A 0.0000
50 G A -1.5817
51 M A -1.2210
52 P A -0.7771
53 S A -0.8128
54 A A -0.1274
55 S A 0.0076
56 I A 0.0000
57 Y A 0.3761
58 S A 0.6762
59 V A 1.0797
60 A A 0.0000
61 T A 0.8431
62 F A 1.6566
63 Y A 0.2965
64 E A -1.6685
65 N A -1.6958
66 F A -0.2247
67 S A 0.2277
68 L A 1.2464
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 -0.7869 4.1358 View CSV PDB
4.5 -0.8767 4.0559 View CSV PDB
5.0 -0.9812 3.9511 View CSV PDB
5.5 -1.0826 3.8389 View CSV PDB
6.0 -1.1664 3.7365 View CSV PDB
6.5 -1.2263 3.6612 View CSV PDB
7.0 -1.2657 3.6201 View CSV PDB
7.5 -1.2939 3.6031 View CSV PDB
8.0 -1.3152 3.597 View CSV PDB
8.5 -1.3265 3.5948 View CSV PDB
9.0 -1.3233 3.5933 View CSV PDB