Project name: 9c7616de6a64873

Status: done

Started: 2025-10-25 22:36:44
Chain sequence(s) A: SLSPGERVTLSCRASQSVSSSYLAWYQQKPGQAPRLLIYGASSRATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGSLWTFGQGTK
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 globular. Max 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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9c7616de6a64873/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:41)
Show buried residues
Minimal score value
-2.8956
Maximal score value
2.0514
Average score
-0.6103
Total score value
-56.1507
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 S A 0.2293
2 L A 0.3741
3 S A -0.7572
4 P A -1.4459
5 G A -2.0268
6 E A -2.6306
7 R A -2.8537
8 V A -1.1969
9 T A -0.3966
10 L A -0.1563
11 S A -0.9121
12 C A 0.0000
13 R A -2.7286
14 A A -1.6862
15 S A -1.4384
16 Q A -1.8278
17 S A -1.3328
18 V A -0.7272
19 S A -0.1881
20 S A -0.2312
21 S A 0.2635
22 Y A 1.0963
23 L A 0.0000
24 A A 0.0000
25 W A 0.0000
26 Y A -0.0027
27 Q A 0.0000
28 Q A -1.2833
29 K A -1.3779
30 P A -0.9480
31 G A -1.3274
32 Q A -2.0005
33 A A -1.3145
34 P A -1.4040
35 R A -1.8571
36 L A -0.2805
37 L A 0.0000
38 I A 0.0000
39 Y A 0.7972
40 G A 0.2311
41 A A 0.0000
42 S A -0.4637
43 S A -0.4234
44 R A -1.0412
45 A A -0.4400
46 T A -0.3886
47 G A -0.7076
48 I A -0.8791
49 P A -1.2225
50 D A -2.2925
51 R A -1.8259
52 F A 0.0000
53 S A -0.7769
54 G A 0.0000
55 S A -0.6165
56 G A -1.1469
57 S A -1.0584
58 G A -1.2845
59 T A -1.9140
60 D A -2.5156
61 F A 0.0000
62 T A -0.8300
63 L A 0.0000
64 T A -0.6486
65 I A 0.0000
66 S A -2.1640
67 R A -2.8956
68 L A 0.0000
69 E A -1.7419
70 P A -1.1656
71 E A -1.7791
72 D A 0.0000
73 F A 0.2384
74 A A 0.0000
75 V A -0.5852
76 Y A 0.0000
77 Y A -0.1269
78 C A 0.0000
79 Q A 0.0000
80 Q A 1.1637
81 Y A 1.4008
82 G A 0.7193
83 S A 0.6358
84 L A 1.6840
85 W A 2.0514
86 T A 1.3683
87 F A 1.5119
88 G A -0.2972
89 Q A -0.9557
90 G A -0.8644
91 T A -1.1131
92 K A -1.4189
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5323 4.6897 View CSV PDB
4.5 -0.5755 4.6897 View CSV PDB
5.0 -0.6248 4.6897 View CSV PDB
5.5 -0.6737 4.6897 View CSV PDB
6.0 -0.7159 4.6897 View CSV PDB
6.5 -0.7474 4.6897 View CSV PDB
7.0 -0.7682 4.6897 View CSV PDB
7.5 -0.7815 4.6897 View CSV PDB
8.0 -0.7895 4.6896 View CSV PDB
8.5 -0.7915 4.6893 View CSV PDB
9.0 -0.7864 4.6886 View CSV PDB