Project name: bee085594472016

Status: done

Started: 2026-06-10 19:08:47
Chain sequence(s) A: MEQGQDTPWTQSTEHTNIQKRGSGQQTQRLEHPNSTRLMDHYLRIMSPVGTHKQIVYWKQWLSLKNPTQGSLKTRVLKRWKLFNKQEWIN
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:02:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bee085594472016/tmp/folded.pdb                (00:02:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:06)
Show buried residues
Minimal score value
-3.4409
Maximal score value
2.2526
Average score
-1.0982
Total score value
-98.8405
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 -0.4274
2 E A -2.6094
3 Q A -2.8226
4 G A -2.4923
5 Q A -2.8270
6 D A -2.9194
7 T A -1.5645
8 P A -1.0482
9 W A -0.3392
10 T A -0.9964
11 Q A -1.7897
12 S A -1.0856
13 T A -1.3630
14 E A -2.6172
15 H A -2.3936
16 T A -2.1804
17 N A -2.3020
18 I A -1.2579
19 Q A -2.6508
20 K A -3.4409
21 R A -3.0936
22 G A -2.3094
23 S A -2.9326
24 G A -2.9366
25 Q A -2.8379
26 Q A -2.5814
27 T A -1.9495
28 Q A -2.8100
29 R A -2.7147
30 L A -1.1592
31 E A -2.7320
32 H A -2.6862
33 P A -2.0008
34 N A -2.4511
35 S A -1.7341
36 T A -1.5607
37 R A -2.1093
38 L A -0.4838
39 M A 0.3997
40 D A -0.7638
41 H A -0.3656
42 Y A 1.7416
43 L A 1.5283
44 R A 0.2134
45 I A 2.2526
46 M A 2.1890
47 S A 1.0085
48 P A 0.2591
49 V A 0.7004
50 G A -0.4008
51 T A -0.2969
52 H A -0.8068
53 K A -1.4088
54 Q A -0.9684
55 I A 0.6371
56 V A 0.6022
57 Y A 0.9860
58 W A 0.9799
59 K A -0.5384
60 Q A -0.1454
61 W A 0.8677
62 L A 0.0219
63 S A -0.6982
64 L A 0.2354
65 K A -1.6556
66 N A -2.0684
67 P A -0.9970
68 T A -1.2478
69 Q A -2.2840
70 G A -1.7969
71 S A -0.8706
72 L A -0.1444
73 K A -1.6549
74 T A -1.2604
75 R A -1.7649
76 V A 0.1212
77 L A -0.1316
78 K A -1.8659
79 R A -1.4039
80 W A 0.1827
81 K A -1.6692
82 L A -0.5547
83 F A 0.2690
84 N A -0.9450
85 K A -1.7196
86 Q A -1.3732
87 E A -1.7555
88 W A 0.2116
89 I A 0.5625
90 N A -1.0433
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 -1.0557 3.3336 View CSV PDB
4.5 -1.1041 3.2359 View CSV PDB
5.0 -1.1557 3.0785 View CSV PDB
5.5 -1.1832 2.8945 View CSV PDB
6.0 -1.1654 2.7354 View CSV PDB
6.5 -1.098 2.6851 View CSV PDB
7.0 -0.9908 2.7989 View CSV PDB
7.5 -0.8577 3.078 View CSV PDB
8.0 -0.7112 3.3662 View CSV PDB
8.5 -0.5579 3.6562 View CSV PDB
9.0 -0.4 3.9431 View CSV PDB