Project name: 366

Status: done

Started: 2026-05-09 19:02:54
Chain sequence(s) A: AALVASIEGNLETIAANNDTLKTTTDFDEAKAIVLTQKALIRSIIDDLNTLDAQNQDALVAEYSGKLEDAAAAIYTAIDESKLSEDDKAKLKDLLDTIPA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[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                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6326fe6a19ecc92/tmp/folded.pdb                (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:23)
Show buried residues
Minimal score value
-3.764
Maximal score value
1.3909
Average score
-1.3651
Total score value
-136.5092
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 A A 0.2800
2 A A 0.0888
3 L A -0.1076
4 V A -0.0342
5 A A -0.4838
6 S A -0.8900
7 I A 0.0000
8 E A -2.4979
9 G A -1.8353
10 N A -1.3561
11 L A -1.8408
12 E A -2.4258
13 T A -1.4411
14 I A 0.0000
15 A A -1.0659
16 A A -1.1236
17 N A -1.0933
18 N A 0.0000
19 D A -2.2442
20 T A -1.3670
21 L A 0.0000
22 K A -2.5148
23 T A -1.6867
24 T A 0.0000
25 T A -2.0734
26 D A -3.0930
27 F A -2.5712
28 D A -3.2145
29 E A -3.1860
30 A A 0.0000
31 K A -1.7863
32 A A -0.8673
33 I A 0.0000
34 V A 0.0000
35 L A 1.0647
36 T A 0.3436
37 Q A 0.0000
38 K A 0.3315
39 A A 0.0080
40 L A -0.1455
41 I A -0.4411
42 R A -1.1103
43 S A -1.1865
44 I A 0.0000
45 I A -0.7406
46 D A -2.3624
47 D A -1.5122
48 L A 0.0000
49 N A -2.6150
50 T A -2.0945
51 L A 0.0000
52 D A -3.7640
53 A A -2.5130
54 Q A -3.0233
55 N A -3.3683
56 Q A -2.7750
57 D A -3.0786
58 A A -1.5224
59 L A -1.1377
60 V A -1.7712
61 A A -1.4977
62 E A -2.1037
63 Y A 0.0000
64 S A -1.4698
65 G A -2.3158
66 K A -2.9099
67 L A 0.0000
68 E A -3.0657
69 D A -3.0422
70 A A -1.8066
71 A A -1.1506
72 A A -0.9762
73 A A -0.9426
74 I A 0.0000
75 Y A -0.3532
76 T A -0.9695
77 A A 0.0000
78 I A 0.0000
79 D A -3.2499
80 E A -3.3203
81 S A 0.0000
82 K A -3.0736
83 L A 0.0000
84 S A -2.6853
85 E A -3.6184
86 D A -3.3238
87 D A -3.2990
88 K A -3.2306
89 A A -2.8477
90 K A -3.3583
91 L A 0.0000
92 K A -2.4421
93 D A -3.1346
94 L A -1.4310
95 L A -1.0882
96 D A -2.1133
97 T A -0.3555
98 I A 1.3909
99 P A 0.7288
100 A A 0.3910
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 -0.2521 3.6892 View CSV PDB
4.5 -0.4394 3.6121 View CSV PDB
5.0 -0.676 3.5437 View CSV PDB
5.5 -0.9294 3.5445 View CSV PDB
6.0 -1.1702 3.5465 View CSV PDB
6.5 -1.3758 3.5502 View CSV PDB
7.0 -1.5379 3.5554 View CSV PDB
7.5 -1.6657 3.5613 View CSV PDB
8.0 -1.7716 3.5674 View CSV PDB
8.5 -1.8564 3.5737 View CSV PDB
9.0 -1.9077 3.5799 View CSV PDB