Project name: f4074e5ab29fe97 [mutate: VA6A, IT19A, IT36A, GR130A, GE139A]

Status: done

Started: 2026-08-09 20:35:03
Chain sequence(s) A: MATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
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 GE139A,GR130A,IT19A,IT36A,VA6A
Energy difference between WT (input) and mutated protein (by FoldX) 42.7076 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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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]       FoldX:    Building mutant model                                                       (00:00:45)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/23470605c36fd2b/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:03)
Show buried residues
Minimal score value
-3.8943
Maximal score value
1.6655
Average score
-0.9458
Total score value
-145.647
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 M A 0.2712
2 A A -1.1636
3 T A -0.8724
4 K A -0.8119
5 A A 0.0000
6 A A 0.6852 mutated: VA6A
7 C A 0.0000
8 V A 0.9657
9 L A 0.0000
10 K A -2.1251
11 G A -2.2738
12 D A -2.5722
13 G A -1.7641
14 P A -1.7070
15 V A 0.0000
16 Q A -2.2123
17 G A 0.0000
18 I A 1.0804
19 T A 0.0000 mutated: IT19A
20 N A -0.0628
21 F A 0.0000
22 E A -2.1826
23 Q A 0.0000
24 K A -2.9712
25 E A -3.0646
26 S A -2.0690
27 N A -2.2692
28 G A -2.0205
29 P A -1.8170
30 V A 0.0000
31 K A -2.2685
32 V A 0.0000
33 W A -0.6255
34 G A -0.1520
35 S A -0.9575
36 T A 0.0000 mutated: IT36A
37 K A -2.7103
38 G A -1.9142
39 L A 0.0000
40 T A -2.2202
41 E A -3.1566
42 G A -1.3279
43 L A -0.1550
44 H A 0.0000
45 G A 0.0000
46 F A 0.0000
47 H A 0.0000
48 V A 0.0000
49 H A 0.0000
50 E A -0.2202
51 F A 0.6166
52 G A -0.1155
53 D A -0.7783
54 N A -0.8281
55 T A -0.6874
56 A A -0.4601
57 G A -1.2368
58 C A -0.8007
59 T A -0.4106
60 S A -0.4461
61 A A 0.0000
62 G A -0.1963
63 P A -0.5031
64 H A 0.0000
65 F A 0.0000
66 N A -0.8685
67 P A -0.6473
68 L A -0.5729
69 S A -1.0803
70 R A -2.6641
71 K A -3.1726
72 H A 0.0000
73 G A 0.0000
74 G A 0.0000
75 P A -1.7286
76 K A -2.7339
77 D A -3.0876
78 E A -3.6299
79 E A -3.5891
80 R A 0.0000
81 H A 0.0000
82 V A 0.0000
83 G A 0.0000
84 D A 0.0000
85 L A 0.0000
86 G A 0.0000
87 N A -0.0985
88 V A 0.0000
89 T A -0.7963
90 A A 0.0000
91 D A -3.8399
92 K A -3.8943
93 D A -3.7038
94 G A 0.0000
95 V A -2.8848
96 A A 0.0000
97 D A -2.2179
98 V A 0.0000
99 S A -1.0100
100 I A -1.1206
101 E A -2.1882
102 D A 0.0000
103 S A -0.9799
104 V A -0.4468
105 I A 0.0000
106 S A -0.9742
107 L A 0.0000
108 S A -0.9988
109 G A -1.5021
110 D A -2.0339
111 H A -0.9584
112 C A -0.6166
113 I A 0.0000
114 I A 0.7102
115 G A 0.2816
116 R A 0.0333
117 T A 0.0000
118 L A 0.0000
119 V A 0.0000
120 V A 0.0000
121 H A 0.0000
122 E A -1.8310
123 K A -1.6894
124 A A -0.5630
125 D A 0.0000
126 D A -1.3485
127 L A -1.2773
128 G A -2.8507
129 K A -2.8608
130 R A -3.6243 mutated: GR130A
131 G A -2.8344
132 N A -3.2653
133 E A -3.5426
134 E A -3.3672
135 S A 0.0000
136 T A -3.4538
137 K A -3.2159
138 T A -1.7781
139 E A 0.0000 mutated: GE139A
140 N A -2.1505
141 A A 0.0000
142 G A -1.3034
143 S A -1.1921
144 R A -1.2485
145 L A -1.4328
146 A A 0.0000
147 C A 0.0000
148 G A 0.0000
149 V A 0.8960
150 I A 0.0000
151 G A 1.0005
152 I A 1.6655
153 A A 0.0354
154 Q A -0.8890
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 -0.724 3.0093 View CSV PDB
4.5 -0.8073 2.9108 View CSV PDB
5.0 -0.9076 2.7989 View CSV PDB
5.5 -1.0079 2.7959 View CSV PDB
6.0 -1.0881 2.8056 View CSV PDB
6.5 -1.1296 2.8258 View CSV PDB
7.0 -1.1289 2.8566 View CSV PDB
7.5 -1.099 2.894 View CSV PDB
8.0 -1.0526 2.9342 View CSV PDB
8.5 -0.9938 2.9752 View CSV PDB
9.0 -0.9235 3.0164 View CSV PDB