Project name: 35r

Status: done

Started: 2026-05-10 14:32:34
Chain sequence(s) A: ASPAENLLEMLDLELSHLDAILSLIEGTAAPPSIFLEMAQETQARIDGILADLEALGAAVPAALQARYEALTARLDALKA
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                                          (00:00:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/63537d5c322bdd/tmp/folded.pdb                 (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)
Show buried residues
Minimal score value
-2.8578
Maximal score value
1.114
Average score
-0.8514
Total score value
-68.1116
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 -0.9523
2 S A -0.9716
3 P A -1.2376
4 A A -1.5130
5 E A -2.5052
6 N A -2.0152
7 L A -1.2792
8 L A -1.1684
9 E A -2.0563
10 M A -0.6669
11 L A 0.0000
12 D A -0.7531
13 L A 0.2991
14 E A -0.8215
15 L A 0.0000
16 S A -0.6861
17 H A -1.0639
18 L A 0.0000
19 D A -0.9052
20 A A -0.4454
21 I A 0.2284
22 L A 0.0000
23 S A -0.3834
24 L A 0.7036
25 I A 0.0000
26 E A -1.2690
27 G A -0.7572
28 T A -0.3959
29 A A -0.2162
30 A A -0.2711
31 P A 0.1026
32 P A 0.1468
33 S A 0.3013
34 I A 1.1140
35 F A 0.7245
36 L A -0.3117
37 E A -1.4324
38 M A -0.6360
39 A A 0.0000
40 Q A -2.2192
41 E A -2.8578
42 T A -2.2670
43 Q A 0.0000
44 A A -1.9851
45 R A -2.7314
46 I A 0.0000
47 D A -1.9952
48 G A -1.9189
49 I A -1.4353
50 L A -1.2092
51 A A -1.7090
52 D A -2.0936
53 L A 0.0000
54 E A -2.0005
55 A A -0.9331
56 L A -0.0241
57 G A -0.6973
58 A A -0.6713
59 A A -0.1419
60 V A 0.0014
61 P A 0.0336
62 A A -0.0765
63 A A -0.2147
64 L A 0.0000
65 Q A -0.8380
66 A A -0.9177
67 R A -1.3376
68 Y A -1.4051
69 E A -2.0157
70 A A -1.3805
71 L A 0.0000
72 T A -1.3338
73 A A -1.3741
74 R A -1.5819
75 L A 0.0000
76 D A -2.3378
77 A A -1.2098
78 L A -1.0672
79 K A -2.0234
80 A A -1.0494
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 0.1991 2.6798 View CSV PDB
4.5 0.0623 2.5914 View CSV PDB
5.0 -0.1163 2.4551 View CSV PDB
5.5 -0.3118 2.2927 View CSV PDB
6.0 -0.5019 2.1841 View CSV PDB
6.5 -0.6651 2.1397 View CSV PDB
7.0 -0.7854 2.1107 View CSV PDB
7.5 -0.8664 2.0967 View CSV PDB
8.0 -0.9227 2.0914 View CSV PDB
8.5 -0.9628 2.0896 View CSV PDB
9.0 -0.9855 2.089 View CSV PDB