Project name: 30p

Status: done

Started: 2026-05-10 15:11:36
Chain sequence(s) A: ASALDQIKAEVAAELQAAIAALLQQAGIPPGPAAALAAKILAEAQAQGGVIGQVALATLLQQNGITLPPGPLAALTQKINAAIAAASKLEIAKILAAVPA
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 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                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2daa76bebb7b037/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)
Show buried residues
Minimal score value
-2.89
Maximal score value
2.2461
Average score
-0.5392
Total score value
-53.9156
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 -0.5128
2 S A -0.7610
3 A A -0.3663
4 L A -0.8920
5 D A -2.1573
6 Q A -2.2060
7 I A -1.7087
8 K A -2.6254
9 A A -2.2449
10 E A -2.8900
11 V A 0.0000
12 A A -1.7218
13 A A -1.5617
14 E A -2.3199
15 L A 0.0000
16 Q A -0.7633
17 A A -0.6159
18 A A -0.6015
19 I A 0.0000
20 A A -0.5708
21 A A -0.4917
22 L A -0.6481
23 L A 0.0000
24 Q A -1.5492
25 Q A -1.6263
26 A A -0.9487
27 G A -1.1423
28 I A 0.0000
29 P A -0.9771
30 P A -0.9704
31 G A -0.7903
32 P A -0.6865
33 A A 0.0000
34 A A -0.4709
35 A A -0.4163
36 L A 0.0000
37 A A 0.0000
38 A A -0.3713
39 K A -0.9223
40 I A 0.0000
41 L A -0.3569
42 A A -0.9567
43 E A -1.1065
44 A A 0.0000
45 Q A -1.4851
46 A A -1.0173
47 Q A -1.1315
48 G A -0.8901
49 G A -0.2001
50 V A 0.8883
51 I A 0.0000
52 G A 0.0102
53 Q A -0.3373
54 V A 1.2906
55 A A 0.5045
56 L A 0.0000
57 A A -0.1145
58 T A -0.4393
59 L A -0.8055
60 L A 0.0000
61 Q A -1.9478
62 Q A -2.0589
63 N A -1.6281
64 G A -1.3884
65 I A -0.6947
66 T A -0.5215
67 L A -0.1224
68 P A -0.4089
69 P A -0.6592
70 G A -0.6321
71 P A -0.5006
72 L A -0.4474
73 A A -0.7253
74 A A -0.9802
75 L A 0.0000
76 T A 0.0000
77 Q A -1.7986
78 K A -1.7570
79 I A 0.0000
80 N A -0.5159
81 A A -0.5851
82 A A -0.6917
83 I A 0.0000
84 A A -0.3112
85 A A -0.5152
86 A A 0.0000
87 S A -0.9117
88 K A -1.3603
89 L A -0.5468
90 E A -0.7355
91 I A 0.5588
92 A A 0.4386
93 K A 0.1120
94 I A 1.3833
95 L A 2.2461
96 A A 1.3412
97 A A 1.5783
98 V A 2.0682
99 P A 0.8801
100 A A 0.6002
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 0.3432 3.5717 View CSV PDB
4.5 0.3093 3.5626 View CSV PDB
5.0 0.2644 3.5537 View CSV PDB
5.5 0.2196 3.5551 View CSV PDB
6.0 0.1887 3.5743 View CSV PDB
6.5 0.1831 3.6105 View CSV PDB
7.0 0.2051 3.6596 View CSV PDB
7.5 0.2469 3.7173 View CSV PDB
8.0 0.2988 3.7792 View CSV PDB
8.5 0.3556 3.8421 View CSV PDB
9.0 0.4158 3.9036 View CSV PDB