Project name: 16+81

Status: done

Started: 2026-04-28 18:06:40
Chain sequence(s) A: DIRVRRLFCRTQWYLVIDKRGKVKGTQEMKNNYNIMEIRTVAVGIVAIKGVESEFYLAMNKEGKLYAKKECNEDCNFKELCLENHYNTYASAKWTHNGGEMFVALNQKGIPVRGKKTKKEQKTAHFLPMAIT
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]                                                (00:00:00)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/23976a9bd3eca2f/tmp/folded.pdb                (00:02:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:32)
Show buried residues
Minimal score value
-4.1007
Maximal score value
1.9692
Average score
-0.9594
Total score value
-126.6398
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 -1.1388
2 I A 0.4990
3 R A -0.0654
4 V A 1.0169
5 R A 0.5524
6 R A 0.0000
7 L A 0.0000
8 F A 0.0678
9 C A 0.0000
10 R A -1.5154
11 T A 0.0000
12 Q A -2.1467
13 W A -1.5247
14 Y A 0.0000
15 L A 0.0000
16 V A 0.0000
17 I A 0.0000
18 D A 0.0000
19 K A -3.4149
20 R A -3.0779
21 G A -2.5243
22 K A -2.3063
23 V A -0.9304
24 K A -0.7936
25 G A -1.1971
26 T A 0.0000
27 Q A -2.3943
28 E A -2.9101
29 M A -1.6717
30 K A -2.4572
31 N A -2.2433
32 N A -1.7670
33 Y A -1.4482
34 N A 0.0000
35 I A 0.0415
36 M A 0.0000
37 E A -0.0221
38 I A 0.0000
39 R A -0.4605
40 T A 0.2022
41 V A 1.3099
42 A A 1.1827
43 V A 1.9692
44 G A 0.9851
45 I A 0.8173
46 V A 0.0000
47 A A 0.0000
48 I A 0.0000
49 K A -0.6772
50 G A 0.0000
51 V A -0.3299
52 E A -2.2960
53 S A 0.0000
54 E A -2.7246
55 F A -2.1582
56 Y A -0.9237
57 L A 0.0000
58 A A 0.0000
59 M A 0.0000
60 N A -2.2978
61 K A -3.2623
62 E A -3.4917
63 G A 0.0000
64 K A -2.3932
65 L A 0.0000
66 Y A -0.4121
67 A A -1.1146
68 K A -1.9783
69 K A -2.6011
70 E A -2.7274
71 C A -1.8215
72 N A -2.3942
73 E A -2.4401
74 D A -1.8047
75 C A 0.0000
76 N A -1.0396
77 F A 0.0000
78 K A -0.4946
79 E A 0.1910
80 L A 0.2334
81 C A 0.3194
82 L A -1.1112
83 E A -2.1828
84 N A -1.9342
85 H A -1.4424
86 Y A -0.5284
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 -1.3207
93 K A -2.2376
94 W A -2.1745
95 T A -2.4311
96 H A -2.9207
97 N A -2.2896
98 G A -1.7718
99 G A -2.6528
100 E A -3.3150
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 -1.5269
107 Q A -2.3203
108 K A -2.1725
109 G A 0.0000
110 I A 0.1819
111 P A -0.2580
112 V A -0.8860
113 R A -2.2994
114 G A 0.0000
115 K A -3.8690
116 K A -3.1257
117 T A 0.0000
118 K A -4.1007
119 K A -3.5280
120 E A -3.5105
121 Q A -3.1554
122 K A -3.0584
123 T A -1.9712
124 A A 0.0000
125 H A 0.0000
126 F A 0.0000
127 L A 0.5623
128 P A 0.3740
129 M A 0.6018
130 A A 0.5977
131 I A 0.9232
132 T A 0.2190
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 -1.159 1.9996 View CSV PDB
4.5 -1.225 1.9944 View CSV PDB
5.0 -1.3093 1.9891 View CSV PDB
5.5 -1.3887 1.9858 View CSV PDB
6.0 -1.4328 1.9876 View CSV PDB
6.5 -1.4173 1.9959 View CSV PDB
7.0 -1.3439 2.0092 View CSV PDB
7.5 -1.2351 2.0248 View CSV PDB
8.0 -1.1107 2.0413 View CSV PDB
8.5 -0.9804 2.0581 View CSV PDB
9.0 -0.8475 2.0748 View CSV PDB