Project name: 12bd7d763937370

Status: done

Started: 2025-12-26 14:12:18
Chain sequence(s) A: HMQEINYFVRVHNTDLDGTKPVLISLTGIKGVGRHTAKFITETAGVDKKVLMGKLDEASVDRIREVV
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             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:03:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/12bd7d763937370/tmp/folded.pdb                (00:03:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:33)
Show buried residues
Minimal score value
-3.1812
Maximal score value
1.236
Average score
-1.0568
Total score value
-70.8072
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 -1.0906
2 M A -0.4988
3 Q A -2.1381
4 E A -2.4535
5 I A -1.0526
6 N A -1.1061
7 Y A 0.9713
8 F A 1.2360
9 V A 0.0000
10 R A -2.5845
11 V A 0.0000
12 H A -2.5186
13 N A -2.3268
14 T A -2.0186
15 D A -1.5986
16 L A 0.0000
17 D A -0.4670
18 G A 0.0000
19 T A -0.0680
20 K A -0.8194
21 P A -0.9632
22 V A 0.0000
23 L A -0.9213
24 I A -0.2823
25 S A 0.0000
26 L A 0.0000
27 T A -0.9598
28 G A -0.7834
29 I A -1.1439
30 K A -1.8633
31 G A -1.4079
32 V A -0.9355
33 G A -1.4676
34 R A -2.1964
35 H A -1.7474
36 T A -0.8279
37 A A 0.0000
38 K A -1.5985
39 F A 0.2211
40 I A 0.0000
41 T A 0.0000
42 E A -1.9480
43 T A -0.8591
44 A A 0.0000
45 G A -1.4736
46 V A 0.0000
47 D A -2.5427
48 K A -2.1102
49 K A -2.0544
50 V A -0.9986
51 L A -0.6325
52 M A 0.0000
53 G A 0.0000
54 K A -2.2249
55 L A -2.0063
56 D A -3.1592
57 E A -3.1812
58 A A -2.0212
59 S A 0.0000
60 V A 0.0000
61 D A -2.8453
62 R A -2.2813
63 I A 0.0000
64 R A -2.1669
65 E A -2.3429
66 V A -0.5551
67 V A 0.0074
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 -1.0636 3.5051 View CSV PDB
4.5 -1.161 3.386 View CSV PDB
5.0 -1.2698 3.2619 View CSV PDB
5.5 -1.3686 3.136 View CSV PDB
6.0 -1.4374 3.0099 View CSV PDB
6.5 -1.467 2.8846 View CSV PDB
7.0 -1.4621 2.7621 View CSV PDB
7.5 -1.4335 2.6474 View CSV PDB
8.0 -1.388 2.5505 View CSV PDB
8.5 -1.3256 2.4821 View CSV PDB
9.0 -1.2467 2.4435 View CSV PDB