Project name: b18e6e4ed1cb6fb

Status: done

Started: 2026-02-25 09:59:32
Chain sequence(s) A: MTILSTFTSFSNPPKLNKSSFSSSTGSSLSMGSNSFAWGGGWGGFGGPKGGSFNVDIAGNLIWGVYGFIRGGVGLVKWRGLQKGCKQP
B: QQQQQQQQQQQQQQQQQQQQQQQ
input PDB
Selected Chain(s) A,B
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 all 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                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b18e6e4ed1cb6fb/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:19)
Show buried residues
Minimal score value
-3.7007
Maximal score value
2.1309
Average score
-1.0691
Total score value
-118.6653
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 1.0648
2 T A 0.8974
3 I A 0.9574
4 L A 1.4380
5 S A 0.8599
6 T A 0.6815
7 F A 0.1768
8 T A -0.2714
9 S A -0.5507
10 F A 0.0000
11 S A -1.6227
12 N A -1.9485
13 P A -1.9650
14 P A -1.9394
15 K A -3.1013
16 L A 0.0000
17 N A -2.9481
18 K A -2.8876
19 S A -1.7671
20 S A -0.7876
21 F A -0.0029
22 S A -0.3286
23 S A -0.4703
24 S A -0.4336
25 T A -0.6088
26 G A -0.7242
27 S A -0.4854
28 S A -0.2905
29 L A 0.2535
30 S A -0.6145
31 M A 0.0000
32 G A -1.8126
33 S A -1.6433
34 N A -1.9248
35 S A -0.9850
36 F A -0.2739
37 A A -0.2784
38 W A -0.3950
39 G A -0.9710
40 G A -0.9115
41 G A -1.3128
42 W A 0.0000
43 G A -1.3779
44 G A -1.0736
45 F A 0.0000
46 G A -0.0186
47 G A -0.7794
48 P A -1.2747
49 K A -2.3435
50 G A -1.8257
51 G A -1.4145
52 S A -1.0254
53 F A 0.0000
54 N A -0.8961
55 V A 0.0000
56 D A -0.8948
57 I A 0.0000
58 A A -1.1696
59 G A 0.0000
60 N A -1.8415
61 L A -0.8507
62 I A 0.0000
63 W A 0.0000
64 G A 0.0000
65 V A 0.0000
66 Y A -0.1884
67 G A 0.8332
68 F A 2.1309
69 I A 2.0503
70 R A -0.3578
71 G A -0.3162
72 G A 0.8385
73 V A 1.7102
74 G A 0.7702
75 L A 1.0772
76 V A 0.0000
77 K A -0.7446
78 W A -1.2806
79 R A -2.1024
80 G A -1.8100
81 L A 0.0000
82 Q A -1.7816
83 K A -2.2260
84 G A -1.4027
85 C A -1.6200
86 K A -2.6227
87 Q A -2.1469
88 P A -1.2900
1 Q B -2.1066
2 Q B -2.5088
3 Q B -2.6994
4 Q B -2.6418
5 Q B -2.1455
6 Q B 0.0000
7 Q B -2.8223
8 Q B -3.3375
9 Q B -3.7007
10 Q B -3.0921
11 Q B -3.5584
12 Q B -3.4512
13 Q B -3.2561
14 Q B -3.6431
15 Q B -2.9337
16 Q B -2.3087
17 Q B -2.5959
18 Q B -3.0456
19 Q B -2.7935
20 Q B -2.9604
21 Q B -2.8904
22 Q B -2.8456
23 Q B -2.1354
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 -0.9076 4.5571 View CSV PDB
4.5 -0.9092 4.5573 View CSV PDB
5.0 -0.9094 4.5581 View CSV PDB
5.5 -0.9038 4.5602 View CSV PDB
6.0 -0.8859 4.5653 View CSV PDB
6.5 -0.8515 4.5745 View CSV PDB
7.0 -0.804 4.5868 View CSV PDB
7.5 -0.7499 4.6007 View CSV PDB
8.0 -0.6932 4.6153 View CSV PDB
8.5 -0.6357 4.6299 View CSV PDB
9.0 -0.5779 4.6445 View CSV PDB