Project name: 265

Status: done

Started: 2026-05-09 17:29:07
Chain sequence(s) A: SWQERLAALAELDEDELLEVFKEFDKDGDGQLDFTEFLELIKGETLATTGEQPVTDVAEAFQLGELFKKFDIDGDGQLDFDEFLVLIKTA
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             (00:00:01)
[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                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/19af2ae8af4ef49/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)
Show buried residues
Minimal score value
-4.0735
Maximal score value
1.4588
Average score
-1.3112
Total score value
-118.008
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 -1.4242
2 W A -1.5089
3 Q A -2.3160
4 E A -2.7206
5 R A -1.9596
6 L A 0.0000
7 A A -1.6186
8 A A -1.2708
9 L A 0.0000
10 A A -1.7915
11 E A -2.5043
12 L A -2.3442
13 D A -3.6279
14 E A -4.0735
15 D A -3.8663
16 E A -3.7207
17 L A 0.0000
18 L A -2.7467
19 E A -3.5530
20 V A -2.2580
21 F A 0.0000
22 K A -3.7211
23 E A -3.2624
24 F A -2.5688
25 D A -3.4306
26 K A -3.7832
27 D A -3.6694
28 G A -3.3567
29 D A -3.2134
30 G A -2.3785
31 Q A -2.2607
32 L A 0.0000
33 D A -1.4186
34 F A -0.0401
35 T A -0.0568
36 E A 0.0000
37 F A 0.0000
38 L A -0.1095
39 E A 0.0000
40 L A 0.0000
41 I A 0.0000
42 K A -1.4600
43 G A -1.3503
44 E A -1.7812
45 T A -0.7638
46 L A -0.1789
47 A A -0.6086
48 T A -0.7816
49 T A -1.0949
50 G A -1.7812
51 E A -2.5149
52 Q A -1.9065
53 P A -0.5876
54 V A 1.1431
55 T A 0.2875
56 D A -0.0257
57 V A 1.4588
58 A A 0.5880
59 E A -0.3100
60 A A 0.7546
61 F A 1.1236
62 Q A -0.4639
63 L A 0.0000
64 G A -1.0714
65 E A -2.6729
66 L A -1.8420
67 F A 0.0000
68 K A -3.3550
69 K A -2.6779
70 F A 0.0000
71 D A -1.7418
72 I A -0.2504
73 D A -1.9916
74 G A -2.3376
75 D A -2.8566
76 G A -2.0212
77 Q A -1.6892
78 L A 0.0000
79 D A -1.8071
80 F A -1.0641
81 D A -1.2239
82 E A 0.0000
83 F A 0.0000
84 L A -0.6872
85 V A 0.5481
86 L A 0.0000
87 I A 0.0000
88 K A -1.7085
89 T A -0.4218
90 A A -0.3078
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 -0.2971 4.206 View CSV PDB
4.5 -0.4718 4.0629 View CSV PDB
5.0 -0.6928 3.8862 View CSV PDB
5.5 -0.9302 3.7002 View CSV PDB
6.0 -1.1512 3.528 View CSV PDB
6.5 -1.3256 3.3918 View CSV PDB
7.0 -1.4385 3.2997 View CSV PDB
7.5 -1.5006 3.239 View CSV PDB
8.0 -1.5303 3.1954 View CSV PDB
8.5 -1.5338 3.1643 View CSV PDB
9.0 -1.5082 3.146 View CSV PDB