Project name: 207

Status: done

Started: 2026-05-09 17:08:50
Chain sequence(s) A: VNAADEDGTTPLHLAAGGGHLEVVEVLLAHGADVNAADKIDGTTPLGLAIMGRHFEVAEVLLAHGADVNANVDQFGTTQGLIFQALKAAA
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                                         (00:00:00)
[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                                          (00:00:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5e5770ae02618c2/tmp/folded.pdb                (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:01)
Show buried residues
Minimal score value
-3.6525
Maximal score value
1.3305
Average score
-0.5949
Total score value
-53.5426
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 V A 0.7249
2 N A -0.8231
3 A A -0.3220
4 A A -1.5710
5 D A -3.3624
6 E A -3.6525
7 D A -3.2458
8 G A -2.3323
9 T A -1.3444
10 T A 0.0000
11 P A 0.4190
12 L A 0.0000
13 H A 0.0000
14 L A 1.3284
15 A A 0.0000
16 A A 0.0000
17 G A -0.0717
18 G A -0.5253
19 G A -1.1854
20 H A -1.4043
21 L A -1.2715
22 E A -1.3903
23 V A 0.2356
24 V A 0.0000
25 E A -0.9160
26 V A 0.8569
27 L A 0.2869
28 L A 0.0000
29 A A -0.2401
30 H A -0.7699
31 G A -0.7657
32 A A 0.0000
33 D A -1.6393
34 V A -1.2726
35 N A -1.2617
36 A A -0.8963
37 A A -1.1376
38 D A -1.8421
39 K A -2.3311
40 I A -0.1334
41 D A -1.6757
42 G A -1.2636
43 T A -0.7134
44 T A 0.0000
45 P A 0.0000
46 L A 0.0000
47 G A 0.1417
48 L A 0.4781
49 A A 0.0000
50 I A 0.0000
51 M A 0.6505
52 G A -0.5719
53 R A -1.6762
54 H A -1.7094
55 F A -1.7123
56 E A -2.4219
57 V A 0.0000
58 A A 0.0000
59 E A -1.8417
60 V A -1.3714
61 L A 0.0000
62 L A -0.6471
63 A A -0.5835
64 H A -1.2204
65 G A -1.0139
66 A A 0.0000
67 D A -1.5113
68 V A -0.0437
69 N A -1.1470
70 A A -1.2158
71 N A -1.7070
72 V A -0.2268
73 D A -0.8476
74 Q A -0.6888
75 F A 1.0585
76 G A 0.0426
77 T A 0.3396
78 T A 0.3620
79 Q A 0.0000
80 G A 0.6564
81 L A 1.3305
82 I A 1.2291
83 F A 0.1116
84 Q A -0.5252
85 A A 0.0612
86 L A -0.0723
87 K A -0.8876
88 A A -0.4086
89 A A -0.1932
90 A A -0.2510
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 0.0131 3.7765 View CSV PDB
4.5 -0.0886 3.7135 View CSV PDB
5.0 -0.2088 3.6502 View CSV PDB
5.5 -0.331 3.5868 View CSV PDB
6.0 -0.4404 3.5241 View CSV PDB
6.5 -0.5262 3.4633 View CSV PDB
7.0 -0.5865 3.4078 View CSV PDB
7.5 -0.6281 3.3641 View CSV PDB
8.0 -0.6556 3.3375 View CSV PDB
8.5 -0.6691 3.3255 View CSV PDB
9.0 -0.6689 3.3211 View CSV PDB