Project name: cd76b0604ec7203 [mutate: WG79A]

Status: done

Started: 2026-03-13 10:01:34
Chain sequence(s) A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
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 WG79A
Energy difference between WT (input) and mutated protein (by FoldX) 7.73384 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]                                                (00:00:01)
[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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:00:58)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3d94333e89f9d1a/tmp/folded.pdb                (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:30)
Show buried residues
Minimal score value
-3.2978
Maximal score value
2.4988
Average score
-0.7021
Total score value
-89.1672
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 G A -1.9368
2 P A -1.9073
3 T A -1.8529
4 G A -1.4439
5 T A -1.1380
6 G A -1.7227
7 E A -3.0570
8 S A 0.0000
9 K A -2.8987
10 C A -2.0170
11 P A 0.0000
12 L A 0.0000
13 M A -0.4811
14 V A 0.0000
15 K A -0.3623
16 V A 0.0000
17 L A 0.7011
18 D A 0.0000
19 A A 0.5769
20 V A 0.9095
21 R A -1.2033
22 G A -0.8282
23 S A -0.6279
24 P A -0.6026
25 A A 0.0000
26 I A -0.6186
27 N A -1.8414
28 V A 0.0000
29 A A -1.2513
30 V A 0.0000
31 H A -1.0271
32 V A 0.0000
33 F A -0.2802
34 R A -0.7571
35 K A -1.5232
36 A A -1.6180
37 A A -1.6262
38 D A -2.6867
39 D A -2.9204
40 T A -1.7381
41 W A -1.0007
42 E A -1.4033
43 P A -0.7756
44 F A -0.4196
45 A A -0.3400
46 S A -0.7862
47 G A -1.5109
48 K A -2.5319
49 T A 0.0000
50 S A -1.7793
51 E A -2.1111
52 S A -1.1693
53 G A 0.0000
54 E A -1.3819
55 L A 0.0000
56 H A -1.7651
57 G A -1.6428
58 L A 0.0000
59 T A 0.0000
60 T A 0.0000
61 E A -3.2978
62 E A -2.9982
63 E A -2.1733
64 F A 0.0000
65 V A -1.1587
66 E A -2.1169
67 G A -0.9776
68 I A 0.2889
69 Y A 0.0000
70 K A 0.1395
71 V A 0.0000
72 E A -0.8972
73 I A 0.0000
74 D A -1.8977
75 T A -1.4061
76 K A -1.8426
77 S A -1.5353
78 Y A -0.8316
79 G A -0.7476 mutated: WG79A
80 K A -1.7690
81 A A -0.7087
82 L A -0.1402
83 G A -0.5518
84 I A -0.0661
85 S A -0.1304
86 P A 0.2379
87 F A 1.6002
88 H A -0.3880
89 E A -2.2232
90 H A -1.8360
91 A A 0.0000
92 E A -1.1853
93 V A 0.3747
94 V A 1.6278
95 F A 1.2159
96 T A -0.2217
97 A A 0.0000
98 N A -1.8044
99 D A -2.4955
100 S A -1.5777
101 G A -1.4069
102 P A -2.0654
103 R A -1.7553
104 R A -1.0051
105 Y A 0.0000
106 T A 0.7547
107 I A 0.0000
108 A A 0.3754
109 A A 0.0000
110 L A 1.4681
111 L A 0.0000
112 S A 1.0679
113 P A 1.0623
114 Y A 1.8030
115 S A 0.9780
116 Y A 0.7276
117 S A 0.2785
118 T A 0.0670
119 T A 0.6471
120 A A 1.3550
121 V A 2.4988
122 V A 1.9344
123 T A -0.0351
124 N A -1.6941
125 P A -2.2676
126 K A -3.2154
127 E A -2.8482
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 -0.3868 3.5499 View CSV PDB
4.5 -0.4732 3.5096 View CSV PDB
5.0 -0.5829 3.4516 View CSV PDB
5.5 -0.6961 3.3973 View CSV PDB
6.0 -0.7914 3.362 View CSV PDB
6.5 -0.8513 3.3438 View CSV PDB
7.0 -0.8708 3.3412 View CSV PDB
7.5 -0.8595 3.3564 View CSV PDB
8.0 -0.83 3.384 View CSV PDB
8.5 -0.7901 3.4168 View CSV PDB
9.0 -0.7427 3.4503 View CSV PDB