Project name: 949607824d15ff4

Status: done

Started: 2025-12-26 07:11:21
Chain sequence(s) A: HMGVPLYIKIRQSLRENILNGSYKRGEKIPSEEELAAQYGVSRMTLRHSINDLIDEGLLYRRQGVGTFVAH
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.         (00:00:02)
[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                                          (00:01:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/949607824d15ff4/tmp/folded.pdb                (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:04)
Show buried residues
Minimal score value
-3.5638
Maximal score value
1.2722
Average score
-1.1104
Total score value
-78.8366
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 -0.4679
2 M A 0.6256
3 G A 0.5001
4 V A 1.2722
5 P A 1.0937
6 L A 1.2425
7 Y A 0.7524
8 I A 0.3577
9 K A -0.7928
10 I A 0.0000
11 R A -1.4924
12 Q A -1.9660
13 S A -1.5884
14 L A 0.0000
15 R A -2.0307
16 E A -2.3895
17 N A -1.7375
18 I A 0.0000
19 L A -0.5777
20 N A -1.5291
21 G A -1.6114
22 S A -1.3854
23 Y A -2.1487
24 K A -3.4561
25 R A -3.5638
26 G A -2.6805
27 E A -3.3204
28 K A -2.6865
29 I A 0.0000
30 P A -1.6537
31 S A -1.6757
32 E A -2.2186
33 E A -3.2903
34 E A -3.2814
35 L A 0.0000
36 A A 0.0000
37 A A -1.8989
38 Q A -1.9374
39 Y A -0.9951
40 G A -0.8045
41 V A -0.3002
42 S A -0.8020
43 R A -2.0053
44 M A -0.5585
45 T A -0.2473
46 L A 0.0000
47 R A -1.8265
48 H A -1.5900
49 S A 0.0000
50 I A 0.0000
51 N A -2.3094
52 D A -2.2642
53 L A 0.0000
54 I A -1.4466
55 D A -2.5423
56 E A -2.2282
57 G A -1.3978
58 L A 0.0000
59 L A 0.0000
60 Y A -1.1337
61 R A -1.7836
62 R A -2.0865
63 Q A -1.8157
64 G A -0.7949
65 V A 0.0843
66 G A -0.9508
67 T A 0.0000
68 F A 0.0000
69 V A 0.0000
70 A A -1.7340
71 H A -1.7672
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 -1.3428 2.0562 View CSV PDB
4.5 -1.4205 2.0584 View CSV PDB
5.0 -1.514 2.0649 View CSV PDB
5.5 -1.6008 2.0826 View CSV PDB
6.0 -1.6606 2.1226 View CSV PDB
6.5 -1.6811 2.1898 View CSV PDB
7.0 -1.6666 2.2761 View CSV PDB
7.5 -1.6331 2.3711 View CSV PDB
8.0 -1.592 2.4692 View CSV PDB
8.5 -1.5463 2.568 View CSV PDB
9.0 -1.4957 2.6657 View CSV PDB