Project name: project 1

Status: done

Started: 2026-04-29 06:23:13
Chain sequence(s) A: KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
input PDB
Selected Chain(s) A
Distance of aggregation 5 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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8244c7aa18050d3/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:40)
Show buried residues
Minimal score value
-2.1291
Maximal score value
1.7741
Average score
-0.436
Total score value
-56.2459
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 K A -1.0873
2 V A 1.4486
3 F A 0.0000
4 G A -0.5412
5 R A -0.8171
6 C A -0.1236
7 E A -1.0408
8 L A 0.0000
9 A A 0.0000
10 A A 0.0083
11 A A 0.0080
12 M A 0.0000
13 K A -1.1250
14 R A -2.0534
15 H A -0.7305
16 G A -0.3761
17 L A 0.0000
18 D A -1.0590
19 N A -1.4177
20 Y A -0.3440
21 R A -1.8851
22 G A -0.9187
23 Y A -0.0516
24 S A -0.1786
25 L A 0.0000
26 G A 0.0000
27 N A -0.1405
28 W A 0.0000
29 V A 0.0000
30 C A 0.0000
31 A A 0.0000
32 A A 0.0000
33 K A -0.5841
34 F A 0.3921
35 E A -0.2131
36 S A 0.0000
37 N A -1.3450
38 F A 0.0000
39 N A -0.1651
40 T A 0.0000
41 Q A -1.1713
42 A A -0.2269
43 T A -0.2856
44 N A -1.6278
45 R A -2.1291
46 N A -0.6061
47 T A -0.4477
48 D A -1.8186
49 G A -0.4067
50 S A 0.0000
51 T A 0.0000
52 D A -0.2984
53 Y A 0.0000
54 G A 0.0000
55 I A 0.0000
56 L A 0.0000
57 Q A 0.0000
58 I A 0.0000
59 N A -0.2360
60 S A 0.0000
61 R A -0.6357
62 W A 0.5023
63 W A 0.0000
64 C A 0.0000
65 N A -1.2926
66 D A -0.7328
67 G A -0.7913
68 R A -1.4228
69 T A -0.2988
70 P A -0.3452
71 G A -0.5224
72 S A -0.5788
73 R A -1.8025
74 N A -0.5961
75 L A 0.5324
76 C A -0.0258
77 N A -1.1984
78 I A 0.0110
79 P A -0.3366
80 C A 0.0000
81 S A -0.2102
82 A A -0.0257
83 L A 0.0000
84 L A 0.0780
85 S A -0.0883
86 S A -0.5608
87 D A -1.8288
88 I A 0.0000
89 T A -0.0287
90 A A 0.0058
91 S A 0.0000
92 V A 0.0000
93 N A -1.2730
94 C A 0.0000
95 A A 0.0000
96 K A -0.5735
97 K A -1.3779
98 I A 0.0000
99 V A 0.0000
100 S A -0.4314
101 D A -1.8939
102 G A -1.0256
103 N A -1.3695
104 G A -0.3029
105 M A 0.0000
106 N A -0.1976
107 A A 0.0175
108 W A 0.0000
109 V A 1.7741
110 A A 0.1975
111 W A 0.0000
112 R A -1.5700
113 N A -1.8264
114 R A -2.0716
115 C A 0.0000
116 K A -1.3928
117 G A -0.7038
118 T A -0.4725
119 D A -1.8004
120 V A 0.0000
121 Q A -0.8984
122 A A -0.2888
123 W A 0.2831
124 I A 0.0722
125 R A -1.8604
126 G A -0.7868
127 C A -0.3523
128 R A -1.5485
129 L A 1.2152
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 -0.4782 1.7798 View CSV PDB
4.5 -0.4972 1.7798 View CSV PDB
5.0 -0.5166 1.7798 View CSV PDB
5.5 -0.5348 1.7798 View CSV PDB
6.0 -0.5498 1.7798 View CSV PDB
6.5 -0.5604 1.7798 View CSV PDB
7.0 -0.5669 1.7798 View CSV PDB
7.5 -0.5699 1.7798 View CSV PDB
8.0 -0.5691 1.7798 View CSV PDB
8.5 -0.5643 1.7798 View CSV PDB
9.0 -0.556 1.7798 View CSV PDB