Project name: minibBR

Status: done

Started: 2026-04-08 16:35:19
Chain sequence(s) A: SALTALASQVVALYGAAIAASDSPLELATFIVSRLQAGELIFDDSDSAATIAAKKALSEQIRASGLSAAAIAAKAVELLG
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)
[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                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5f2dee181b2a6f5/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:01)
Show buried residues
Minimal score value
-3.0976
Maximal score value
1.4972
Average score
-0.4023
Total score value
-32.1824
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 S A -0.0633
2 A A 0.0958
3 L A 0.2273
4 T A -0.1065
5 A A -0.0774
6 L A 0.0000
7 A A 0.0000
8 S A 0.0149
9 Q A -0.2129
10 V A 0.0000
11 V A 0.5298
12 A A 0.3635
13 L A 0.5128
14 Y A 0.5346
15 G A 0.0000
16 A A 0.3541
17 A A 0.2902
18 I A 0.0000
19 A A 0.0813
20 A A -0.3091
21 S A -0.9621
22 D A -1.9343
23 S A -1.2387
24 P A -0.3064
25 L A -0.0844
26 E A -0.9657
27 L A 0.1974
28 A A 0.0000
29 T A 0.5822
30 F A 1.4972
31 I A 0.8835
32 V A 0.0000
33 S A -0.1669
34 R A -0.4349
35 L A 0.0000
36 Q A -1.8287
37 A A -1.5027
38 G A -1.9006
39 E A -1.5818
40 L A 0.0102
41 I A 1.4801
42 F A 0.2605
43 D A -1.9705
44 D A -2.5408
45 S A -1.8148
46 D A -1.4338
47 S A -0.6768
48 A A 0.0568
49 A A -0.0009
50 T A -0.1153
51 I A 0.2785
52 A A -0.1795
53 A A -0.4118
54 K A -0.4592
55 K A -1.8655
56 A A -1.4902
57 L A 0.0000
58 S A 0.0000
59 E A -3.0976
60 Q A -2.2807
61 I A 0.0000
62 R A -2.6005
63 A A -1.5556
64 S A -1.0538
65 G A -0.7530
66 L A -0.1839
67 S A -0.2836
68 A A -0.0892
69 A A 0.1241
70 A A 0.0449
71 I A 0.0000
72 A A 0.0000
73 A A -0.3012
74 K A -0.4623
75 A A 0.0000
76 V A -0.1691
77 E A -1.1860
78 L A 0.2402
79 L A 0.2827
80 G A -0.4730
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.3139 3.825 View CSV PDB
4.5 0.2204 3.7349 View CSV PDB
5.0 0.1035 3.6201 View CSV PDB
5.5 -0.0217 3.4996 View CSV PDB
6.0 -0.1391 3.392 View CSV PDB
6.5 -0.235 3.3154 View CSV PDB
7.0 -0.3032 3.2751 View CSV PDB
7.5 -0.3484 3.2588 View CSV PDB
8.0 -0.3785 3.2532 View CSV PDB
8.5 -0.3958 3.2514 View CSV PDB
9.0 -0.3985 3.2508 View CSV PDB