Project name: KGF132 (4d server)

Status: done

Started: 2026-04-14 08:52:09
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
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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c1c647d2f908169/tmp/folded.pdb                (00:03:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:42)
Show buried residues
Minimal score value
-4.2334
Maximal score value
1.9675
Average score
-0.953
Total score value
-125.7937
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 -1.1856
2 I A 0.3991
3 R A -0.1216
4 V A 0.9696
5 R A 0.5274
6 R A 0.0000
7 L A 0.0000
8 F A 0.0262
9 C A 0.0000
10 R A -1.5989
11 T A 0.0000
12 Q A -2.1648
13 W A -1.6538
14 Y A 0.0000
15 L A 0.0000
16 R A -1.3566
17 I A 0.0000
18 D A 0.0000
19 K A -3.4130
20 R A -3.1691
21 G A -2.7112
22 K A -2.6750
23 V A 0.0000
24 K A -1.3567
25 G A 0.0000
26 T A 0.0000
27 Q A -2.4226
28 E A -2.9860
29 M A -1.7763
30 K A -2.5665
31 N A -2.3868
32 N A -2.0301
33 Y A -1.5678
34 N A 0.0000
35 I A -0.0796
36 M A 0.0000
37 E A -0.0200
38 I A 0.0000
39 R A -0.5090
40 T A 0.1727
41 V A 1.3134
42 A A 1.1776
43 V A 1.9675
44 G A 1.1444
45 I A 0.8185
46 V A 0.0000
47 A A 0.0000
48 I A 0.0000
49 K A -0.5937
50 G A 0.0000
51 V A -0.1576
52 E A -1.9276
53 S A 0.0000
54 E A -2.5685
55 F A -2.1068
56 Y A -0.8938
57 L A 0.0000
58 A A 0.0000
59 M A 0.0000
60 N A -2.2685
61 K A -3.2539
62 E A -3.3985
63 G A 0.0000
64 K A -2.1172
65 L A 0.0000
66 Y A -0.4213
67 A A -1.1799
68 K A -1.9772
69 K A -2.6003
70 E A -2.7052
71 C A -1.7314
72 N A -2.2119
73 E A -2.2918
74 D A -1.7549
75 C A 0.0000
76 N A -1.0195
77 F A 0.0000
78 K A -0.6304
79 E A 0.4995
80 L A 0.9522
81 I A 1.5771
82 L A -0.6381
83 E A -2.0500
84 N A -2.0208
85 H A -1.2702
86 Y A -0.3380
87 N A 0.4125
88 T A 0.0000
89 Y A 0.0000
90 A A 0.0000
91 S A 0.0000
92 A A -1.4091
93 K A -2.3462
94 W A -2.2186
95 T A -2.4761
96 H A -2.9068
97 N A -2.2883
98 G A -1.7905
99 G A -2.7102
100 E A -3.4785
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 -1.7869
107 Q A -2.4768
108 K A -2.4015
109 G A 0.0000
110 I A -0.5601
111 P A 0.0000
112 V A -0.9406
113 R A -2.1280
114 G A 0.0000
115 K A -3.7419
116 K A -3.0600
117 T A 0.0000
118 K A -4.2334
119 K A -3.7481
120 E A -3.6704
121 Q A -3.3682
122 K A -3.3505
123 T A -2.1943
124 A A 0.0000
125 H A 0.0000
126 F A 0.0000
127 L A 0.6558
128 P A 0.3629
129 M A 0.6395
130 A A 0.6123
131 I A 0.9174
132 T A 0.2237
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 -1.1914 2.3776 View CSV PDB
4.5 -1.2578 2.3083 View CSV PDB
5.0 -1.3403 2.2178 View CSV PDB
5.5 -1.4155 2.1309 View CSV PDB
6.0 -1.4532 2.0751 View CSV PDB
6.5 -1.4308 2.0633 View CSV PDB
7.0 -1.3517 2.0789 View CSV PDB
7.5 -1.2388 2.0952 View CSV PDB
8.0 -1.111 2.1034 View CSV PDB
8.5 -0.9775 2.1065 View CSV PDB
9.0 -0.8414 2.1074 View CSV PDB