Project name: 608a1298fe4550

Status: done

Started: 2025-12-26 05:05:06
Chain sequence(s) A: HMGVGNGTMVALNARSVEHIAELHALALQLGGRDEGAPGHRPQYGNGFHSAYVRDPDGNKLAFVYYAS
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 globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/608a1298fe4550/tmp/folded.pdb                 (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:02)
Show buried residues
Minimal score value
-3.4166
Maximal score value
1.7791
Average score
-0.5597
Total score value
-38.0627
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 -0.3808
2 M A 0.7806
3 G A 0.2959
4 V A 1.0756
5 G A -0.3681
6 N A -1.2714
7 G A -1.0034
8 T A -0.1263
9 M A 1.2847
10 V A 1.7791
11 A A 1.0301
12 L A 0.4383
13 N A -0.9443
14 A A 0.0000
15 R A -2.0368
16 S A -1.3164
17 V A -0.6658
18 E A -2.3084
19 H A -2.0984
20 I A 0.0000
21 A A -1.1864
22 E A -1.8501
23 L A -0.4634
24 H A 0.0000
25 A A -0.0996
26 L A 0.8076
27 A A 0.1179
28 L A -0.1488
29 Q A -0.0666
30 L A 0.9780
31 G A -0.4417
32 G A -1.5794
33 R A -3.0559
34 D A -3.4166
35 E A -3.1387
36 G A -1.6660
37 A A -0.8783
38 P A -0.9544
39 G A -0.4118
40 H A -0.7699
41 R A -1.0145
42 P A -1.1582
43 Q A -1.0815
44 Y A 0.3768
45 G A -0.4504
46 N A -1.2831
47 G A 0.0000
48 F A 0.4121
49 H A 0.2296
50 S A 0.0000
51 A A 0.0000
52 Y A -0.9405
53 V A 0.0000
54 R A -2.3684
55 D A -1.6740
56 P A -1.6227
57 D A -2.2969
58 G A -1.7242
59 N A -1.1348
60 K A -0.7661
61 L A 0.6098
62 A A 0.0000
63 F A 0.0000
64 V A 0.2185
65 Y A 0.1876
66 Y A 1.0869
67 A A 0.3186
68 S A 0.0726
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 -0.047 2.1275 View CSV PDB
4.5 -0.1223 2.1278 View CSV PDB
5.0 -0.2152 2.1286 View CSV PDB
5.5 -0.3127 2.1312 View CSV PDB
6.0 -0.4015 2.1379 View CSV PDB
6.5 -0.4708 2.1524 View CSV PDB
7.0 -0.5182 2.1753 View CSV PDB
7.5 -0.551 2.2035 View CSV PDB
8.0 -0.5751 2.2341 View CSV PDB
8.5 -0.5915 2.2654 View CSV PDB
9.0 -0.6017 2.2968 View CSV PDB