Project name: 8f50c45e5219766

Status: done

Started: 2025-12-26 12:04:59
Chain sequence(s) A: HMIVYGRNVAFEYLKNYKKDIRKIIIQDGFNDKKLLSALENTKFDVIYKDKRYMDDLSNGVHQGIILDVM
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                                          (00:03:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8f50c45e5219766/tmp/folded.pdb                (00:03:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:52)
Show buried residues
Minimal score value
-3.272
Maximal score value
0.9369
Average score
-1.2206
Total score value
-85.4423
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 -0.3310
2 M A 0.8668
3 I A 0.8038
4 V A 0.5401
5 Y A 0.3200
6 G A 0.0000
7 R A -1.4023
8 N A -1.5972
9 V A -0.6492
10 A A 0.0000
11 F A -1.5215
12 E A -2.3289
13 Y A -1.8861
14 L A 0.0000
15 K A -2.8423
16 N A -2.6836
17 Y A -1.9425
18 K A -3.1088
19 K A -3.0293
20 D A -2.4149
21 I A 0.0000
22 R A -2.5483
23 K A -1.6424
24 I A 0.0000
25 I A 0.0000
26 I A 0.0000
27 Q A -2.1438
28 D A -2.6535
29 G A -1.9500
30 F A 0.0000
31 N A -2.4592
32 D A -2.4057
33 K A -2.9688
34 K A -2.9501
35 L A 0.0000
36 L A -1.8608
37 S A -2.0449
38 A A -1.6117
39 L A 0.0000
40 E A -2.8143
41 N A -2.5142
42 T A -2.2607
43 K A -2.5099
44 F A -2.3166
45 D A -2.0965
46 V A -0.1972
47 I A 0.4407
48 Y A 0.2023
49 K A -1.4210
50 D A -2.6366
51 K A -3.2720
52 R A -3.1363
53 Y A -1.5765
54 M A 0.0000
55 D A -2.6463
56 D A -2.6566
57 L A -1.0253
58 S A -0.7141
59 N A -1.3857
60 G A -0.4233
61 V A 0.9369
62 H A 0.0000
63 Q A -0.8731
64 G A 0.0000
65 I A 0.0000
66 I A 0.0000
67 L A 0.0000
68 D A 0.0000
69 V A 0.0000
70 M A -0.0999
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 -1.4515 1.1774 View CSV PDB
4.5 -1.5425 1.1016 View CSV PDB
5.0 -1.6497 0.9947 View CSV PDB
5.5 -1.7523 0.9057 View CSV PDB
6.0 -1.8246 0.8666 View CSV PDB
6.5 -1.8481 0.8807 View CSV PDB
7.0 -1.8254 0.9291 View CSV PDB
7.5 -1.773 0.9602 View CSV PDB
8.0 -1.7032 0.9815 View CSV PDB
8.5 -1.6178 0.9989 View CSV PDB
9.0 -1.5136 1.015 View CSV PDB