Project name: f49255fd87d20f9

Status: done

Started: 2025-12-26 12:03:12
Chain sequence(s) A: HMLASLGMSQRQREVVTLLASGKTIKETAFQLGLSRKTVEHHKAMFREKFGIETDADLTKFAIKHGLTG
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 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                                          (00:04:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f49255fd87d20f9/tmp/folded.pdb                (00:04:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:46)
Show buried residues
Minimal score value
-3.4888
Maximal score value
0.3682
Average score
-1.0959
Total score value
-75.6154
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 -0.5813
2 M A 0.3216
3 L A 0.0414
4 A A -0.1216
5 S A 0.0042
6 L A 0.1652
7 G A -0.5719
8 M A 0.0000
9 S A -1.1407
10 Q A -1.8491
11 R A -1.5854
12 Q A -1.3461
13 R A -1.3045
14 E A -1.2324
15 V A 0.0000
16 V A 0.0000
17 T A -0.3147
18 L A -0.5413
19 L A -0.6740
20 A A -0.5616
21 S A -0.2735
22 G A -1.0125
23 K A -1.4572
24 T A -1.1694
25 I A -1.8433
26 K A -2.6082
27 E A -1.6765
28 T A 0.0000
29 A A 0.0000
30 F A 0.3163
31 Q A -0.7743
32 L A -0.1441
33 G A -0.2367
34 L A -0.6236
35 S A -1.6922
36 R A -3.4131
37 K A -3.4888
38 T A -2.2038
39 V A 0.0000
40 E A -3.0307
41 H A -2.2457
42 H A -1.6902
43 K A -2.0237
44 A A -1.7171
45 M A -1.3337
46 F A 0.0000
47 R A -2.7332
48 E A -3.1061
49 K A -2.6075
50 F A -1.4626
51 G A -2.0100
52 I A 0.0000
53 E A -2.8320
54 T A -2.3046
55 D A -2.7017
56 A A -1.8010
57 D A -2.0849
58 L A 0.0000
59 T A -1.1183
60 K A -1.7418
61 F A -0.9153
62 A A 0.0000
63 I A 0.3682
64 K A -1.3005
65 H A -0.6261
66 G A -0.4794
67 L A 0.0000
68 T A -0.2123
69 G A -0.3121
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 -1.3256 2.13 View CSV PDB
4.5 -1.3834 2.0973 View CSV PDB
5.0 -1.4533 2.0469 View CSV PDB
5.5 -1.5141 1.9957 View CSV PDB
6.0 -1.5441 1.9701 View CSV PDB
6.5 -1.5325 1.9902 View CSV PDB
7.0 -1.4809 2.0581 View CSV PDB
7.5 -1.3989 2.1617 View CSV PDB
8.0 -1.299 2.2842 View CSV PDB
8.5 -1.1881 2.4142 View CSV PDB
9.0 -1.0683 2.5455 View CSV PDB