Project name: 6cdc38f7ff12780

Status: done

Started: 2025-12-26 05:03:10
Chain sequence(s) A: HMSDNINKLNQLYLNGVLDKETYFISINKLGIDTSNEIFMNLFTLFSDKVLEIESYEKSLNNLINISN
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6cdc38f7ff12780/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:54)
Show buried residues
Minimal score value
-3.2532
Maximal score value
1.057
Average score
-1.0371
Total score value
-70.5205
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 -1.7492
2 M A -1.2626
3 S A -2.1865
4 D A -3.2532
5 N A -2.9695
6 I A 0.0000
7 N A -2.5630
8 K A -2.7926
9 L A -1.1568
10 N A 0.0000
11 Q A -1.0781
12 L A -0.1076
13 Y A -0.1425
14 L A 0.4745
15 N A -0.5079
16 G A -0.2654
17 V A 1.0570
18 L A -0.3934
19 D A -2.4598
20 K A -2.7291
21 E A -2.6164
22 T A -1.1688
23 Y A 0.0000
24 F A -0.9922
25 I A -0.1067
26 S A -0.6896
27 I A 0.0000
28 N A -1.5955
29 K A -1.9548
30 L A -1.2005
31 G A -1.4805
32 I A 0.0000
33 D A -1.4319
34 T A -0.9316
35 S A -0.9811
36 N A -1.2603
37 E A -1.6122
38 I A 0.1792
39 F A 0.0000
40 M A -0.5942
41 N A -0.9319
42 L A 0.0000
43 F A 0.0000
44 T A -0.3931
45 L A -0.2049
46 F A 0.0000
47 S A -1.0704
48 D A -1.9899
49 K A -1.8085
50 V A 0.4042
51 L A -0.5774
52 E A -2.0964
53 I A -1.5349
54 E A -2.6883
55 S A -1.7613
56 Y A 0.0000
57 E A -2.3683
58 K A -2.7221
59 S A -1.6845
60 L A 0.0000
61 N A -1.5685
62 N A -1.8102
63 L A 0.0000
64 I A -0.8857
65 N A -1.1601
66 I A 0.5354
67 S A -0.5583
68 N A -1.1226
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 -0.8266 1.6192 View CSV PDB
4.5 -0.954 1.5934 View CSV PDB
5.0 -1.1026 1.5671 View CSV PDB
5.5 -1.2479 1.5407 View CSV PDB
6.0 -1.3644 1.5143 View CSV PDB
6.5 -1.4312 1.4882 View CSV PDB
7.0 -1.446 1.463 View CSV PDB
7.5 -1.424 1.4402 View CSV PDB
8.0 -1.3786 1.4226 View CSV PDB
8.5 -1.3136 1.4123 View CSV PDB
9.0 -1.2304 1.4077 View CSV PDB