Project name: f4e7e3d1e94af85

Status: done

Started: 2025-07-31 23:25:06
Chain sequence(s) A: MHMQININCKSIPTSFDVVCSNCEWTGVATLDYPENVKTLSVGGEINFTHNDETPKCPQCSVGYIYGKSGTYKRNSATNHMDRIGDYKE
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                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f4e7e3d1e94af85/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)
Show buried residues
Minimal score value
-3.5994
Maximal score value
1.3241
Average score
-0.9704
Total score value
-86.3665
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 0.7073
2 H A -0.0556
3 M A 0.6125
4 Q A 0.0536
5 I A 1.3241
6 N A 0.2104
7 I A 1.0932
8 N A -0.7740
9 C A -1.0185
10 K A -2.2817
11 S A -1.4827
12 I A -0.9819
13 P A -0.7777
14 T A 0.0000
15 S A -0.3791
16 F A 0.0000
17 D A -1.6353
18 V A 0.0000
19 V A -0.4232
20 C A 0.0000
21 S A -0.5782
22 N A -1.1037
23 C A -1.0415
24 E A -1.9385
25 W A -1.0049
26 T A -0.4364
27 G A 0.3435
28 V A 1.0216
29 A A 0.0000
30 T A -0.0538
31 L A -0.5043
32 D A -1.7688
33 Y A -1.0198
34 P A -1.3512
35 E A -2.1088
36 N A -1.6843
37 V A -1.1692
38 K A -2.3243
39 T A -1.3685
40 L A -0.5297
41 S A -0.8530
42 V A -1.1484
43 G A -1.7870
44 G A -1.7202
45 E A -2.6484
46 I A -1.6284
47 N A -1.8031
48 F A 0.0000
49 T A -2.4242
50 H A -2.8633
51 N A -3.1613
52 D A -3.5994
53 E A -3.5992
54 T A -2.2672
55 P A -2.0292
56 K A -1.6915
57 C A 0.0000
58 P A -0.9707
59 Q A -1.5432
60 C A -0.5416
61 S A -0.2623
62 V A 0.9819
63 G A 0.0000
64 Y A -0.3720
65 I A 0.0000
66 Y A 0.0000
67 G A 0.0000
68 K A -2.5566
69 S A -2.0156
70 G A 0.0000
71 T A -1.0084
72 Y A 0.0000
73 K A -1.9330
74 R A 0.0000
75 N A -1.4579
76 S A -0.9717
77 A A -0.3027
78 T A -0.4800
79 N A -0.8166
80 H A -1.1304
81 M A 0.0000
82 D A -1.7520
83 R A -1.7194
84 I A 0.4962
85 G A -0.7761
86 D A -2.2097
87 Y A -1.7562
88 K A -2.8525
89 E A -2.7628
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 -0.6447 2.864 View CSV PDB
4.5 -0.7326 2.864 View CSV PDB
5.0 -0.843 2.864 View CSV PDB
5.5 -0.9532 2.864 View CSV PDB
6.0 -1.0376 2.864 View CSV PDB
6.5 -1.0794 2.864 View CSV PDB
7.0 -1.0815 2.864 View CSV PDB
7.5 -1.06 2.864 View CSV PDB
8.0 -1.0265 2.864 View CSV PDB
8.5 -0.9833 2.864 View CSV PDB
9.0 -0.9278 2.864 View CSV PDB