Project name: 79dfe49d3d8f501

Status: done

Started: 2026-06-25 23:46:24
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGEAEAKGPLGKPVEAEAKGPLGFVAPFPEAEAKGPQGGHK
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/79dfe49d3d8f501/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:07)
Show buried residues
Minimal score value
-2.9568
Maximal score value
4.0596
Average score
-0.297
Total score value
-22.8683
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 -0.5010
2 K A -2.1222
3 K A -2.5838
4 K A -1.9272
5 I A 0.1173
6 I A 0.7167
7 S A 0.4780
8 A A 1.4129
9 I A 3.1991
10 L A 3.7677
11 M A 3.5685
12 S A 3.0562
13 T A 3.1153
14 V A 4.0596
15 I A 3.9767
16 L A 3.0975
17 S A 1.7579
18 A A 1.4865
19 A A 1.2735
20 A A 0.7694
21 P A 0.3883
22 L A 1.2031
23 S A 0.2149
24 G A -0.1462
25 A A -0.0706
26 S A -0.2254
27 A A 0.1850
28 A A 0.2568
29 C A 0.2536
30 T A -0.0981
31 G A -0.7610
32 S A -0.7757
33 T A -1.2786
34 Q A -1.9572
35 H A -2.1246
36 Q A -2.1395
37 C A -0.9632
38 G A -1.9512
39 E A -2.6156
40 A A -2.0414
41 E A -2.8736
42 A A -2.0555
43 K A -2.3956
44 G A -0.9076
45 P A -0.1878
46 L A 0.5441
47 G A -0.8834
48 K A -1.7693
49 P A -1.5381
50 V A -0.6566
51 E A -2.2024
52 A A -1.7289
53 E A -2.3862
54 A A -1.6082
55 K A -1.5360
56 G A -0.3749
57 P A 0.1127
58 L A 1.6225
59 G A 1.1052
60 F A 2.6309
61 V A 2.4863
62 A A 1.6735
63 P A 1.1443
64 F A 1.4667
65 P A -0.5171
66 E A -1.9501
67 A A -1.7304
68 E A -2.9568
69 A A -2.1085
70 K A -2.7278
71 G A -2.0329
72 P A -1.6931
73 Q A -2.2534
74 G A -1.9095
75 G A -1.9989
76 H A -2.3722
77 K A -2.3717
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 0.5374 6.2505 View CSV PDB
4.5 0.4686 6.1642 View CSV PDB
5.0 0.3969 6.0468 View CSV PDB
5.5 0.3526 5.918 View CSV PDB
6.0 0.3646 5.7978 View CSV PDB
6.5 0.4385 5.777 View CSV PDB
7.0 0.5555 5.8604 View CSV PDB
7.5 0.6931 5.9517 View CSV PDB
8.0 0.8381 6.0456 View CSV PDB
8.5 0.9845 6.1401 View CSV PDB
9.0 1.1281 6.2337 View CSV PDB