Project name: f9da94146ef7b5d

Status: done

Started: 2025-12-26 05:01:38
Chain sequence(s) A: HMNRIFSKNELEAFNKLGLKPSMDINNIKVAYKKLVKKYHPDNNGGNKDYENKLKIINQAYADLKKSLDKI
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f9da94146ef7b5d/tmp/folded.pdb                (00:03:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:26)
Show buried residues
Minimal score value
-3.9075
Maximal score value
1.4587
Average score
-1.8481
Total score value
-131.2163
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 -0.9069
2 M A 0.1222
3 N A -0.6468
4 R A 0.1752
5 I A 1.4587
6 F A 0.1357
7 S A -0.9355
8 K A -2.3415
9 N A -2.8480
10 E A -1.9411
11 L A -1.7470
12 E A -2.9479
13 A A 0.0000
14 F A 0.0000
15 N A -2.8676
16 K A -2.3210
17 L A 0.0000
18 G A -1.6925
19 L A -1.6995
20 K A -2.0465
21 P A -1.0342
22 S A -0.6200
23 M A -0.4835
24 D A -1.3319
25 I A -1.1498
26 N A -1.8182
27 N A -2.0370
28 I A 0.0000
29 K A -2.2510
30 V A -0.6204
31 A A -1.2585
32 Y A -2.0061
33 K A -2.9169
34 K A -3.0525
35 L A -2.3472
36 V A -2.3861
37 K A -3.9075
38 K A -3.5220
39 Y A -3.0102
40 H A -2.9784
41 P A -2.8472
42 D A -3.3386
43 N A -3.3111
44 N A -2.9584
45 G A -2.0328
46 G A -2.4307
47 N A -3.2693
48 K A -3.7978
49 D A -3.5940
50 Y A -2.9111
51 E A -3.5050
52 N A -3.2820
53 K A -2.5772
54 L A -2.5576
55 K A -2.5301
56 I A -1.3867
57 I A 0.0000
58 N A -2.0341
59 Q A -2.2379
60 A A 0.0000
61 Y A -1.8943
62 A A -1.7510
63 D A -2.8597
64 L A 0.0000
65 K A -2.8771
66 K A -3.1358
67 S A -1.9649
68 L A 0.0000
69 D A -2.7179
70 K A -2.1057
71 I A 0.4731
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 -2.2847 2.1411 View CSV PDB
4.5 -2.374 2.1377 View CSV PDB
5.0 -2.4669 2.1349 View CSV PDB
5.5 -2.528 2.1371 View CSV PDB
6.0 -2.5134 2.1513 View CSV PDB
6.5 -2.4005 2.183 View CSV PDB
7.0 -2.2115 2.2298 View CSV PDB
7.5 -1.9841 2.2845 View CSV PDB
8.0 -1.7392 2.3422 View CSV PDB
8.5 -1.4807 2.4009 View CSV PDB
9.0 -1.2059 2.4594 View CSV PDB