Project name: d590ba78479a056

Status: done

Started: 2025-12-26 12:00:22
Chain sequence(s) A: HMDLVDQVYRAMIDAISDGSLAPGQRLTQEELANQLAVSRQPVLQALRLLKKDGLIQDAPGRGVLVA
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 globular. Max 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                                          (00:02:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d590ba78479a056/tmp/folded.pdb                (00:02:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:27)
Show buried residues
Minimal score value
-3.6234
Maximal score value
0.0
Average score
-1.352
Total score value
-90.5834
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 -1.0954
2 M A -0.9541
3 D A -1.5940
4 L A -0.3762
5 V A -0.4480
6 D A -1.1540
7 Q A -1.0581
8 V A 0.0000
9 Y A -0.7725
10 R A -1.3719
11 A A -0.9827
12 M A 0.0000
13 I A -0.7853
14 D A -2.2573
15 A A -1.4531
16 I A -0.9111
17 S A -1.4759
18 D A -2.4422
19 G A -1.5525
20 S A -1.1148
21 L A -0.9256
22 A A -0.8980
23 P A -0.7549
24 G A -1.2809
25 Q A -1.5400
26 R A -2.6780
27 L A 0.0000
28 T A -1.7612
29 Q A -2.0568
30 E A -2.2871
31 E A -3.0050
32 L A 0.0000
33 A A 0.0000
34 N A -2.6645
35 Q A -2.0986
36 L A -0.9639
37 A A -0.8088
38 V A -0.5627
39 S A -1.3301
40 R A -2.7972
41 Q A -1.9044
42 P A 0.0000
43 V A 0.0000
44 L A -1.2238
45 Q A -1.3886
46 A A 0.0000
47 L A 0.0000
48 R A -2.9368
49 L A -1.9980
50 L A 0.0000
51 K A -3.6234
52 K A -3.6211
53 D A -3.3131
54 G A -2.3627
55 L A -0.9294
56 I A 0.0000
57 Q A -2.9042
58 D A -3.0033
59 A A 0.0000
60 P A -1.6185
61 G A -1.7861
62 R A -2.6762
63 G A -2.3323
64 V A 0.0000
65 L A -1.8951
66 V A 0.0000
67 A A -0.8540
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.1165 1.6117 View CSV PDB
4.5 -1.2309 1.6117 View CSV PDB
5.0 -1.357 1.6117 View CSV PDB
5.5 -1.4824 1.6117 View CSV PDB
6.0 -1.5961 1.6117 View CSV PDB
6.5 -1.6914 1.6117 View CSV PDB
7.0 -1.7699 1.6117 View CSV PDB
7.5 -1.8358 1.6117 View CSV PDB
8.0 -1.8879 1.6117 View CSV PDB
8.5 -1.9202 1.6117 View CSV PDB
9.0 -1.9276 1.6117 View CSV PDB