Project name: KGF132 (4d server) [mutate: IC81A]

Status: done

Started: 2026-04-14 09:12:48
Chain sequence(s) A: DIRVRRLFCRTQWYLRIDKRGKVKGTQEMKNNYNIMEIRTVAVGIVAIKGVESEFYLAMNKEGKLYAKKECNEDCNFKELILENHYNTYASAKWTHNGGEMFVALNQKGIPVRGKKTKKEQKTAHFLPMAIT
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 IC81A
Energy difference between WT (input) and mutated protein (by FoldX) 0.332856 kcal/mol
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:32)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a2284a12ae27706/tmp/folded.pdb                (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:27)
Show buried residues
Minimal score value
-4.2467
Maximal score value
1.9689
Average score
-0.9697
Total score value
-127.9965
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 -1.1486
2 I A 0.4735
3 R A -0.0845
4 V A 0.9729
5 R A 0.5125
6 R A 0.0000
7 L A 0.0000
8 F A 0.0123
9 C A 0.0000
10 R A -1.5978
11 T A 0.0000
12 Q A -2.1584
13 W A -1.6444
14 Y A 0.0000
15 L A 0.0000
16 R A -1.3130
17 I A 0.0000
18 D A 0.0000
19 K A -3.3544
20 R A -3.1431
21 G A -2.6583
22 K A -2.5840
23 V A 0.0000
24 K A -1.3026
25 G A 0.0000
26 T A 0.0000
27 Q A -2.4242
28 E A -2.9682
29 M A -1.7607
30 K A -2.5222
31 N A -2.2767
32 N A -1.7945
33 Y A -1.4140
34 N A 0.0000
35 I A 0.0041
36 M A 0.0000
37 E A 0.0126
38 I A 0.0000
39 R A -0.4909
40 T A 0.1867
41 V A 1.3185
42 A A 1.1820
43 V A 1.9689
44 G A 1.0210
45 I A 0.8295
46 V A 0.0000
47 A A 0.0000
48 I A 0.0000
49 K A -0.5635
50 G A 0.0000
51 V A -0.0195
52 E A -1.6525
53 S A 0.0000
54 E A -2.4828
55 F A -2.0380
56 Y A -0.8769
57 L A 0.0000
58 A A 0.0000
59 M A 0.0000
60 N A -2.2667
61 K A -3.2497
62 E A -3.3819
63 G A 0.0000
64 K A -2.0596
65 L A 0.0000
66 Y A -0.3908
67 A A -1.1532
68 K A -1.9413
69 K A -2.5345
70 E A -2.6697
71 C A -1.7012
72 N A -2.1720
73 E A -2.2550
74 D A -1.7434
75 C A 0.0000
76 N A -1.0006
77 F A 0.0000
78 K A -0.5755
79 E A 0.2433
80 L A 0.3987
81 C A 0.3458 mutated: IC81A
82 L A -1.2332
83 E A -2.3377
84 N A -2.2652
85 H A -1.6081
86 Y A -0.6706
87 N A 0.0000
88 T A 0.0000
89 Y A 0.0000
90 A A 0.0000
91 S A 0.0000
92 A A -1.3875
93 K A -2.3238
94 W A -2.2185
95 T A -2.4832
96 H A -2.9240
97 N A -2.2960
98 G A -1.8011
99 G A -2.7190
100 E A -3.4796
101 M A 0.0000
102 F A 0.0000
103 V A 0.0000
104 A A 0.0000
105 L A 0.0000
106 N A -1.7742
107 Q A -2.4700
108 K A -2.3926
109 G A 0.0000
110 I A -0.5355
111 P A 0.0000
112 V A -0.9166
113 R A -2.0984
114 G A 0.0000
115 K A -3.6951
116 K A -3.0416
117 T A 0.0000
118 K A -4.2467
119 K A -3.7751
120 E A -3.6875
121 Q A -3.3715
122 K A -3.3429
123 T A -2.1888
124 A A 0.0000
125 H A 0.0000
126 F A 0.0000
127 L A 0.4723
128 P A 0.3483
129 M A 0.6145
130 A A 0.6014
131 I A 0.9139
132 T A 0.2236
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 -1.2052 1.9812 View CSV PDB
4.5 -1.2715 1.9763 View CSV PDB
5.0 -1.3533 1.9714 View CSV PDB
5.5 -1.4279 1.9695 View CSV PDB
6.0 -1.4655 1.9739 View CSV PDB
6.5 -1.4429 1.9861 View CSV PDB
7.0 -1.3642 2.004 View CSV PDB
7.5 -1.2527 2.0246 View CSV PDB
8.0 -1.1271 2.0462 View CSV PDB
8.5 -0.9961 2.0681 View CSV PDB
9.0 -0.8625 2.0897 View CSV PDB