Project name: 4hbpI5

Status: done

Started: 2026-02-09 00:05:56
Chain sequence(s) A: DNEKIKEILEKAIKEVKEMLEKMIKEIECALENGEDSKKIAEKAKEMAKKILKMVIELAEKIACEAGNEEIKKILEKAIEKVKEMLEKMIKEIECALENGEDSEKIIKKAKEMAKKILKMVIELAEEIACELG
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:10:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5bb6f5b023fa090/tmp/folded.pdb                (00:10:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:48)
Show buried residues
Minimal score value
-4.4826
Maximal score value
0.0
Average score
-2.2844
Total score value
-303.8234
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 D A -3.6407
2 N A -3.5361
3 E A -3.8714
4 K A -3.9227
5 I A 0.0000
6 K A -3.8909
7 E A -3.9284
8 I A 0.0000
9 L A 0.0000
10 E A -4.0986
11 K A -3.9919
12 A A 0.0000
13 I A -2.5833
14 K A -3.7256
15 E A -3.5910
16 V A 0.0000
17 K A -3.5339
18 E A -3.4617
19 M A -2.6576
20 L A 0.0000
21 E A -4.0257
22 K A -3.4717
23 M A 0.0000
24 I A -2.8691
25 K A -3.2741
26 E A -2.8822
27 I A 0.0000
28 E A -2.8420
29 C A -1.8113
30 A A 0.0000
31 L A -2.8126
32 E A -2.9939
33 N A -2.7291
34 G A -2.3909
35 E A -2.8765
36 D A -3.5126
37 S A -3.1436
38 K A -3.9166
39 K A -3.6540
40 I A 0.0000
41 A A 0.0000
42 E A -4.0444
43 K A -3.2891
44 A A 0.0000
45 K A -3.9045
46 E A -3.7730
47 M A -2.8849
48 A A 0.0000
49 K A -3.8921
50 K A -2.9133
51 I A 0.0000
52 L A -2.1466
53 K A -2.4166
54 M A -1.5978
55 V A -1.2001
56 I A -1.7103
57 E A -2.0768
58 L A -1.5169
59 A A 0.0000
60 E A -3.0452
61 K A -2.5899
62 I A 0.0000
63 A A -2.7814
64 C A -1.5975
65 E A -2.8097
66 A A -2.6556
67 G A -1.8246
68 N A -2.6860
69 E A -3.4548
70 E A -3.7149
71 I A 0.0000
72 K A -3.8892
73 K A -4.0865
74 I A -3.1825
75 L A 0.0000
76 E A -4.2118
77 K A -3.9734
78 A A 0.0000
79 I A -2.8135
80 E A -4.0514
81 K A -3.6501
82 V A 0.0000
83 K A -4.1510
84 E A -4.0018
85 M A -2.8915
86 L A 0.0000
87 E A -4.0095
88 K A -3.1681
89 M A 0.0000
90 I A -2.7060
91 K A -2.9134
92 E A -2.3771
93 I A 0.0000
94 E A -2.6487
95 C A -1.7156
96 A A 0.0000
97 L A 0.0000
98 E A -3.1549
99 N A -3.0118
100 G A -2.8431
101 E A -3.9544
102 D A -4.1249
103 S A -3.5477
104 E A -4.2634
105 K A -4.4826
106 I A 0.0000
107 I A 0.0000
108 K A -4.3605
109 K A -3.7002
110 A A 0.0000
111 K A -4.4421
112 E A -4.0680
113 M A -2.9466
114 A A 0.0000
115 K A -3.6397
116 K A -2.8256
117 I A 0.0000
118 L A -1.8554
119 K A -2.1024
120 M A 0.0000
121 V A -1.2782
122 I A -1.8404
123 E A -2.8340
124 L A 0.0000
125 A A 0.0000
126 E A -3.3403
127 E A -2.8469
128 I A 0.0000
129 A A -2.0583
130 C A -1.1540
131 E A -2.0761
132 L A -1.7481
133 G A -0.7170
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 -2.3664 1.1044 View CSV PDB
4.5 -2.5528 0.8741 View CSV PDB
5.0 -2.8087 0.5215 View CSV PDB
5.5 -3.077 0.1031 View CSV PDB
6.0 -3.2812 0.0 View CSV PDB
6.5 -3.3575 0.0 View CSV PDB
7.0 -3.2909 0.0 View CSV PDB
7.5 -3.1166 0.0 View CSV PDB
8.0 -2.8835 0.0 View CSV PDB
8.5 -2.6231 0.0 View CSV PDB
9.0 -2.3503 0.0 View CSV PDB