Project name: 288

Status: done

Started: 2026-05-09 17:39:10
Chain sequence(s) A: ALETIDFDTGIDAAKLLEADKAAFLAGETPLSQQMAEEMLAVEGVKDVLLYSKDGVLHAEVTYDPAVISQAALEAELAAISAKYAALLAA
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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c2f6ff759b48f2d/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)
Show buried residues
Minimal score value
-2.8853
Maximal score value
1.7102
Average score
-0.7417
Total score value
-66.7507
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 0.1526
2 L A -0.0272
3 E A -1.4001
4 T A -1.6103
5 I A -1.7137
6 D A -2.3935
7 F A 0.0000
8 D A -2.6978
9 T A 0.0000
10 G A -1.3487
11 I A 0.0000
12 D A -2.4690
13 A A -1.6945
14 A A -1.2719
15 K A -2.3402
16 L A 0.0000
17 L A -0.5971
18 E A -1.9045
19 A A -0.9122
20 D A -0.5890
21 K A -0.7702
22 A A -0.0325
23 A A 0.1673
24 F A 1.3557
25 L A 1.7102
26 A A 0.4748
27 G A -0.2778
28 E A -1.2592
29 T A -0.7576
30 P A -0.4530
31 L A -0.2344
32 S A -0.4833
33 Q A -1.6734
34 Q A -1.5699
35 M A 0.0000
36 A A -1.2976
37 E A -2.2691
38 E A -1.8490
39 M A 0.0000
40 L A -1.1349
41 A A -1.1211
42 V A -1.2713
43 E A -1.6125
44 G A 0.0000
45 V A 0.0000
46 K A -2.6546
47 D A -2.1966
48 V A -0.8419
49 L A 0.5253
50 L A 0.3027
51 Y A 0.1443
52 S A -1.4878
53 K A -2.8815
54 D A -2.8853
55 G A -2.2867
56 V A -2.0653
57 L A 0.0000
58 H A -1.8211
59 A A 0.0000
60 E A -1.4605
61 V A 0.0000
62 T A -1.5763
63 Y A 0.0000
64 D A -0.6627
65 P A -0.0802
66 A A 0.8062
67 V A 1.0234
68 I A 0.1744
69 S A -0.4330
70 Q A -1.4415
71 A A -0.9117
72 A A -0.8481
73 L A 0.0000
74 E A -1.9227
75 A A -1.0941
76 E A -1.8071
77 L A 0.0000
78 A A -1.0488
79 A A -0.7677
80 I A 0.0000
81 S A 0.0000
82 A A -0.5186
83 K A -0.8618
84 Y A 0.0000
85 A A -0.2188
86 A A 0.2792
87 L A 0.9337
88 L A 0.1344
89 A A 0.3527
90 A A 0.5233
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 0.1501 4.5804 View CSV PDB
4.5 0.0175 4.4875 View CSV PDB
5.0 -0.1499 4.3418 View CSV PDB
5.5 -0.326 4.1685 View CSV PDB
6.0 -0.4838 4.0097 View CSV PDB
6.5 -0.6012 3.9042 View CSV PDB
7.0 -0.6683 3.8731 View CSV PDB
7.5 -0.6941 3.9117 View CSV PDB
8.0 -0.6935 3.9945 View CSV PDB
8.5 -0.673 4.0985 View CSV PDB
9.0 -0.6327 4.2119 View CSV PDB