Project name: 2139_r2k [mutate: LA132A]

Status: done

Started: 2026-02-09 18:59:24
Chain sequence(s) A: SGEEIKKMLEEAIKKVAEMLEKMIKEIECMLKKGESSEKILKKAQEMAQEILNMVIELANKILCEAKNEKIGSMLQNAIQKVQEMLQQMIEEIECMLKKGESSEKILEKAKEMAEKILKMVIDLANEILCELGVGK
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 LA132A
Energy difference between WT (input) and mutated protein (by FoldX) 3.41441 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       FoldX:    Building mutant model                                                       (00:04:16)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b6491fcea578a06/tmp/folded.pdb                (00:04:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:07)
Show buried residues
Minimal score value
-4.2271
Maximal score value
0.0
Average score
-1.9053
Total score value
-259.1165
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 -1.6859
2 G A -2.0885
3 E A -3.2665
4 E A -3.5528
5 I A 0.0000
6 K A -3.2260
7 K A -3.8679
8 M A -2.9838
9 L A 0.0000
10 E A -3.7498
11 E A -3.4667
12 A A -2.3423
13 I A -2.1352
14 K A -3.2268
15 K A -2.8780
16 V A 0.0000
17 A A -2.7481
18 E A -3.4489
19 M A -2.7514
20 L A 0.0000
21 E A -4.0934
22 K A -3.7136
23 M A 0.0000
24 I A -2.6564
25 K A -3.0510
26 E A -2.5753
27 I A 0.0000
28 E A -2.2931
29 C A -1.8061
30 M A 0.0000
31 L A -2.3463
32 K A -2.9112
33 K A -2.9754
34 G A -2.2407
35 E A -2.4353
36 S A -1.8458
37 S A -2.3917
38 E A -3.2763
39 K A -3.2799
40 I A 0.0000
41 L A -2.7037
42 K A -3.5011
43 K A -3.0130
44 A A 0.0000
45 Q A -2.9397
46 E A -3.3433
47 M A -2.7223
48 A A 0.0000
49 Q A -3.1033
50 E A -3.1008
51 I A 0.0000
52 L A 0.0000
53 N A -2.2884
54 M A -1.6326
55 V A -1.0821
56 I A -1.4440
57 E A -2.2821
58 L A 0.0000
59 A A 0.0000
60 N A -2.0907
61 K A -1.9835
62 I A 0.0000
63 L A -1.4884
64 C A -0.7429
65 E A -1.6135
66 A A -1.9231
67 K A -2.4056
68 N A -2.7048
69 E A -3.1173
70 K A -3.0399
71 I A 0.0000
72 G A -2.0470
73 S A -1.7330
74 M A -1.6361
75 L A 0.0000
76 Q A -2.1473
77 N A -2.0763
78 A A -1.5451
79 I A -1.5028
80 Q A -2.4604
81 K A -2.2015
82 V A 0.0000
83 Q A -2.1863
84 E A -2.4712
85 M A -1.7675
86 L A 0.0000
87 Q A -2.1492
88 Q A -2.2915
89 M A 0.0000
90 I A 0.0000
91 E A -2.6356
92 E A -2.1426
93 I A 0.0000
94 E A -2.2907
95 C A -1.5083
96 M A 0.0000
97 L A -2.2503
98 K A -2.7571
99 K A -2.8226
100 G A -2.1091
101 E A -2.2431
102 S A -1.8220
103 S A -2.4016
104 E A -3.3712
105 K A -3.6294
106 I A 0.0000
107 L A -2.9841
108 E A -4.0392
109 K A -3.4544
110 A A 0.0000
111 K A -4.2271
112 E A -3.9852
113 M A -2.8556
114 A A 0.0000
115 E A -3.7478
116 K A -2.7455
117 I A 0.0000
118 L A -1.4425
119 K A -2.1410
120 M A -1.3377
121 V A -0.7995
122 I A -1.2889
123 D A -2.2195
124 L A -1.3933
125 A A 0.0000
126 N A -2.1588
127 E A -2.4494
128 I A 0.0000
129 L A 0.0000
130 C A -1.1833
131 E A -2.0248
132 A A -1.2867 mutated: LA132A
133 G A -1.1734
134 V A -1.1777
135 G A -1.5677
136 K A -1.6584
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 -1.9271 0.5338 View CSV PDB
4.5 -2.0758 0.3048 View CSV PDB
5.0 -2.2739 0.0017 View CSV PDB
5.5 -2.4736 0.0 View CSV PDB
6.0 -2.6166 0.0 View CSV PDB
6.5 -2.6562 0.0 View CSV PDB
7.0 -2.5843 0.0 View CSV PDB
7.5 -2.4326 0.0126 View CSV PDB
8.0 -2.2412 0.2877 View CSV PDB
8.5 -2.034 0.5745 View CSV PDB
9.0 -1.8216 0.863 View CSV PDB