Project name: a71e07341676e6c

Status: done

Started: 2025-12-26 07:14:04
Chain sequence(s) A: HMKNRIILFNENYLTRVDLYLSNKLELSRSRISTLINSGNILVNNKKVKASKILKFNDEIIVNIPPVRA
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                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a71e07341676e6c/tmp/folded.pdb                (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:56)
Show buried residues
Minimal score value
-3.3098
Maximal score value
1.5292
Average score
-1.0243
Total score value
-70.6763
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 -1.1714
2 M A -0.9894
3 K A -2.7878
4 N A -2.6076
5 R A -1.8169
6 I A 0.7933
7 I A 0.0000
8 L A 0.1130
9 F A 0.0000
10 N A -1.7966
11 E A -1.3324
12 N A -1.1087
13 Y A 0.9471
14 L A 1.5292
15 T A 0.0000
16 R A -0.6169
17 V A 0.0000
18 D A 0.0000
19 L A -0.4096
20 Y A 0.0000
21 L A 0.0000
22 S A -2.0669
23 N A -2.6330
24 K A -2.5127
25 L A -1.7494
26 E A -2.7532
27 L A -1.8140
28 S A -1.8538
29 R A -2.5291
30 S A -1.6692
31 R A -1.8246
32 I A 0.0000
33 S A -1.5421
34 T A -1.1859
35 L A 0.0000
36 I A 0.0000
37 N A -1.7828
38 S A -0.9919
39 G A -1.4512
40 N A -0.8308
41 I A 0.0000
42 L A -1.7136
43 V A 0.0000
44 N A -2.1688
45 N A -2.7041
46 K A -3.2401
47 K A -3.3098
48 V A -2.2825
49 K A -2.3698
50 A A -1.6038
51 S A -0.9781
52 K A -1.3270
53 I A 0.1406
54 L A 0.0000
55 K A -1.2500
56 F A -0.6470
57 N A -1.7175
58 D A 0.0000
59 E A -0.9934
60 I A 0.0000
61 I A -0.5895
62 V A 0.0000
63 N A -1.2226
64 I A -0.9738
65 P A -0.5081
66 P A -0.1890
67 V A 0.7846
68 R A -1.0030
69 A A -0.3647
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 -1.7166 1.6541 View CSV PDB
4.5 -1.7306 1.643 View CSV PDB
5.0 -1.7501 1.6265 View CSV PDB
5.5 -1.7626 1.6138 View CSV PDB
6.0 -1.7474 1.6218 View CSV PDB
6.5 -1.6877 1.6649 View CSV PDB
7.0 -1.5848 1.7422 View CSV PDB
7.5 -1.4534 1.8422 View CSV PDB
8.0 -1.3081 1.9534 View CSV PDB
8.5 -1.1575 2.0686 View CSV PDB
9.0 -1.0061 2.184 View CSV PDB