Project name: hb201 [mutate: AG134A]

Status: done

Started: 2026-02-09 05:57:43
Chain sequence(s) A: AAERIKKMLEEAIKRVEEMLKKMIEEIGCMLEKNEKSEEILKKAQEMAEEILKMVEELAKKILCEAKDPEIKKMLEEAIKEVREMLQKMIEEIGCMLEKNEKSEEILKKAEEMAKKILDMVKKLAEEILCKLGAGE
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
Mutated residues AG134A
Energy difference between WT (input) and mutated protein (by FoldX) -0.255841 kcal/mol
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       FoldX:    Building mutant model                                                       (00:06:29)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/551bec8e6492438/tmp/folded.pdb                (00:06:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:52)
Show buried residues
Minimal score value
-4.3742
Maximal score value
0.0
Average score
-2.3295
Total score value
-316.8108
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 -1.3749
2 A A -2.2450
3 E A -3.4470
4 R A -3.7421
5 I A 0.0000
6 K A -3.6906
7 K A -3.9278
8 M A -2.7463
9 L A 0.0000
10 E A -3.7825
11 E A -3.3440
12 A A 0.0000
13 I A -2.7596
14 K A -3.7810
15 R A -3.6342
16 V A 0.0000
17 E A -3.6087
18 E A -3.7409
19 M A -2.9539
20 L A 0.0000
21 K A -4.1279
22 K A -3.6494
23 M A 0.0000
24 I A -2.4941
25 E A -3.0470
26 E A -2.3924
27 I A 0.0000
28 G A 0.0000
29 C A -1.7950
30 M A -2.7110
31 L A -3.0549
32 E A -3.3393
33 K A -3.6779
34 N A -3.6500
35 E A -4.2102
36 K A -4.1290
37 S A -3.4511
38 E A -4.0805
39 E A -4.2485
40 I A 0.0000
41 L A -2.8212
42 K A -3.8496
43 K A -3.1678
44 A A 0.0000
45 Q A -3.1918
46 E A -3.5004
47 M A -2.7511
48 A A 0.0000
49 E A -3.4751
50 E A -3.4312
51 I A 0.0000
52 L A 0.0000
53 K A -3.3755
54 M A -2.5980
55 V A -2.3705
56 E A -3.6795
57 E A -3.4415
58 L A -2.1323
59 A A 0.0000
60 K A -3.0027
61 K A -1.9233
62 I A 0.0000
63 L A -1.9349
64 C A -0.8729
65 E A -1.2934
66 A A -1.8550
67 K A -2.3335
68 D A -2.7037
69 P A -2.4469
70 E A -3.0682
71 I A 0.0000
72 K A -3.4107
73 K A -3.5282
74 M A -2.7339
75 L A 0.0000
76 E A -4.0137
77 E A -3.6442
78 A A -3.0952
79 I A 0.0000
80 K A -4.3742
81 E A -4.0819
82 V A 0.0000
83 R A -3.9991
84 E A -4.0116
85 M A -2.8893
86 L A 0.0000
87 Q A -3.2019
88 K A -3.1560
89 M A 0.0000
90 I A 0.0000
91 E A -2.7774
92 E A -2.3359
93 I A 0.0000
94 G A 0.0000
95 C A -1.8511
96 M A 0.0000
97 L A -3.1069
98 E A -3.4190
99 K A -3.7061
100 N A -3.6789
101 E A -4.0218
102 K A -3.6184
103 S A -3.0168
104 E A -3.2557
105 E A -3.3857
106 I A 0.0000
107 L A -2.4999
108 K A -3.3640
109 K A -2.9404
110 A A 0.0000
111 E A -3.6624
112 E A -3.5838
113 M A -2.7386
114 A A 0.0000
115 K A -3.7075
116 K A -2.9471
117 I A 0.0000
118 L A -2.3848
119 D A -2.8954
120 M A -2.2183
121 V A -2.0428
122 K A -3.1632
123 K A -3.3687
124 L A -2.2628
125 A A 0.0000
126 E A -3.5396
127 E A -3.1174
128 I A 0.0000
129 L A -1.7351
130 C A -1.1032
131 K A -2.1723
132 L A -1.7019
133 G A -1.6364
134 G A -1.4977 mutated: AG134A
135 G A -1.7779
136 E A -2.3793
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 -2.6047 0.3572 View CSV PDB
4.5 -2.7851 0.2105 View CSV PDB
5.0 -3.0312 0.0 View CSV PDB
5.5 -3.285 0.0 View CSV PDB
6.0 -3.4736 0.0 View CSV PDB
6.5 -3.5358 0.0 View CSV PDB
7.0 -3.4559 0.0 View CSV PDB
7.5 -3.2708 0.0 View CSV PDB
8.0 -3.031 0.0 View CSV PDB
8.5 -2.7684 0.0949 View CSV PDB
9.0 -2.4978 0.4791 View CSV PDB