Project name: KGF132 (4d server) [mutate: IC81A] [mutate: VC43A]

Status: done

Started: 2026-04-14 09:34:03
Chain sequence(s) A: DIRVRRLFCRTQWYLRIDKRGKVKGTQEMKNNYNIMEIRTVAVGIVAIKGVESEFYLAMNKEGKLYAKKECNEDCNFKELCLENHYNTYASAKWTHNGGEMFVALNQKGIPVRGKKTKKEQKTAHFLPMAIT
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 VC43A
Energy difference between WT (input) and mutated protein (by FoldX) -0.0566157 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                                                       (00:01:27)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1ce495246e00b78/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:10)
Show buried residues
Minimal score value
-4.2494
Maximal score value
1.0921
Average score
-1.0001
Total score value
-132.0127
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 -1.1456
2 I A 0.4777
3 R A -0.0770
4 V A 0.9628
5 R A 0.4970
6 R A 0.0000
7 L A 0.0000
8 F A 0.0162
9 C A 0.0000
10 R A -1.5824
11 T A 0.0000
12 Q A -2.1529
13 W A -1.6396
14 Y A 0.0000
15 L A 0.0000
16 R A -1.3056
17 I A 0.0000
18 D A 0.0000
19 K A -3.3582
20 R A -3.1368
21 G A -2.6481
22 K A -2.5602
23 V A 0.0000
24 K A -1.2873
25 G A 0.0000
26 T A 0.0000
27 Q A -2.4226
28 E A -2.9654
29 M A -1.7572
30 K A -2.5185
31 N A -2.2744
32 N A -1.8032
33 Y A -1.4275
34 N A 0.0000
35 I A -0.0158
36 M A 0.0000
37 E A -0.0056
38 I A 0.0000
39 R A -0.4936
40 T A -0.0335
41 V A 1.0921
42 A A 0.6579
43 C A 0.8970 mutated: VC43A
44 G A 0.4514
45 I A 0.4607
46 V A 0.0000
47 A A 0.0000
48 I A 0.0000
49 K A -0.6033
50 G A 0.0000
51 V A -0.0525
52 E A -1.6995
53 S A 0.0000
54 E A -2.5052
55 F A -2.0549
56 Y A -0.8949
57 L A 0.0000
58 A A 0.0000
59 M A 0.0000
60 N A -2.2807
61 K A -3.2629
62 E A -3.4069
63 G A 0.0000
64 K A -2.1063
65 L A 0.0000
66 Y A -0.3961
67 A A -1.1569
68 K A -1.9509
69 K A -2.5425
70 E A -2.6719
71 C A -1.7147
72 N A -2.1904
73 E A -2.2906
74 D A -1.7617
75 C A 0.0000
76 N A -1.0241
77 F A 0.0000
78 K A -0.7529
79 E A 0.0802
80 L A 0.3558
81 C A 0.3228
82 L A -1.2472
83 E A -2.3487
84 N A -2.2783
85 H A -1.6170
86 Y A -0.6739
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 -1.4045
93 K A -2.3342
94 W A -2.2282
95 T A -2.4904
96 H A -2.9355
97 N A -2.3016
98 G A -1.7979
99 G A -2.7254
100 E A -3.4879
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 -1.7681
107 Q A -2.4659
108 K A -2.3904
109 G A 0.0000
110 I A -0.5324
111 P A 0.0000
112 V A -0.9356
113 R A -2.1408
114 G A 0.0000
115 K A -3.7724
116 K A -3.0782
117 T A 0.0000
118 K A -4.2494
119 K A -3.7632
120 E A -3.6791
121 Q A -3.3612
122 K A -3.3278
123 T A -2.1789
124 A A 0.0000
125 H A 0.0000
126 F A 0.0000
127 L A 0.4769
128 P A 0.3467
129 M A 0.6102
130 A A 0.5968
131 I A 0.9081
132 T A 0.2219
Download PDB file
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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 -1.2109 2.1628 View CSV PDB
4.5 -1.2782 2.1579 View CSV PDB
5.0 -1.3607 2.1531 View CSV PDB
5.5 -1.4354 2.1512 View CSV PDB
6.0 -1.472 2.1556 View CSV PDB
6.5 -1.4475 2.168 View CSV PDB
7.0 -1.3669 2.1863 View CSV PDB
7.5 -1.2537 2.2074 View CSV PDB
8.0 -1.127 2.2296 View CSV PDB
8.5 -0.9949 2.2521 View CSV PDB
9.0 -0.8604 2.2743 View CSV PDB