Project name: d6edfc5b601c0bc

Status: done

Started: 2026-06-25 23:56:24
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGEAEAKPLGLAGKPVEAEAKGPLGFVAPFPEAEAKGPQGGHK
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 partially or entirely disordered. Average 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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d6edfc5b601c0bc/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:41)
Show buried residues
Minimal score value
-2.944
Maximal score value
4.067
Average score
-0.1779
Total score value
-14.0573
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 M A -0.4603
2 K A -2.0608
3 K A -2.4932
4 K A -1.8044
5 I A 0.3518
6 I A 1.0670
7 S A 0.7210
8 A A 1.6416
9 I A 3.4940
10 L A 3.9187
11 M A 3.6577
12 S A 3.0664
13 T A 3.1684
14 V A 4.0670
15 I A 3.9603
16 L A 3.0958
17 S A 1.7558
18 A A 1.4908
19 A A 1.3036
20 A A 0.5642
21 P A 0.3797
22 L A 1.2353
23 S A 0.2184
24 G A -0.2410
25 A A -0.1553
26 S A -0.1538
27 A A 0.1213
28 A A 0.2971
29 C A 0.4210
30 T A 0.0317
31 G A -0.6529
32 S A -0.7725
33 T A -1.2451
34 Q A -2.0662
35 H A -2.0616
36 Q A -2.0802
37 C A -1.0194
38 G A -1.7515
39 E A -2.5582
40 A A -1.9679
41 E A -2.9440
42 A A -1.7396
43 K A -1.9340
44 P A -0.4697
45 L A 1.0808
46 G A 0.6928
47 L A 1.3610
48 A A 0.2914
49 G A -0.7867
50 K A -1.5940
51 P A -0.8361
52 V A -0.0069
53 E A -1.7395
54 A A -1.4258
55 E A -2.4277
56 A A -1.6619
57 K A -1.8470
58 G A -0.7079
59 P A 0.0060
60 L A 1.5598
61 G A 1.1774
62 F A 2.6812
63 V A 2.5252
64 A A 1.8124
65 P A 1.1049
66 F A 1.4681
67 P A -0.4848
68 E A -1.9515
69 A A -1.7190
70 E A -2.9057
71 A A -2.0771
72 K A -2.6827
73 G A -2.0284
74 P A -1.6588
75 Q A -2.1828
76 G A -1.8704
77 G A -1.9558
78 H A -2.3165
79 K A -2.3483
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.6526 6.1896 View CSV PDB
4.5 0.5894 6.1092 View CSV PDB
5.0 0.5225 5.9992 View CSV PDB
5.5 0.4812 5.8782 View CSV PDB
6.0 0.4913 5.7649 View CSV PDB
6.5 0.559 5.8105 View CSV PDB
7.0 0.6678 5.8705 View CSV PDB
7.5 0.7951 5.9355 View CSV PDB
8.0 0.9279 6.0021 View CSV PDB
8.5 1.0611 6.069 View CSV PDB
9.0 1.1913 6.1352 View CSV PDB