Project name: gavk_radar

Status: done

Started: 2026-06-26 13:15:45
Chain sequence(s) A: MRFPSIFTAVLFAASSALAAPVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKRGAVKFVNQLGSLVEALYLVGERGFFYTDKTRDADDRGIVEQTSISLYQLENYN
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]                                                (00:00:01)
[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 partially or entirely disordered. Average 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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/779a86b576923cc/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)
Show buried residues
Minimal score value
-2.4562
Maximal score value
2.2819
Average score
-0.2077
Total score value
-28.6686
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 M A 0.9010
2 R A -0.3366
3 F A 1.7313
4 P A 0.3562
5 S A 0.1738
6 I A 0.6384
7 F A 1.0267
8 T A 0.1607
9 A A 0.3741
10 V A 1.8866
11 L A 0.9775
12 F A 0.5449
13 A A 0.0902
14 A A 0.0000
15 S A -0.0230
16 S A 0.0000
17 A A 0.0000
18 L A 1.5493
19 A A 0.2801
20 A A 0.0000
21 P A 0.0000
22 V A 0.0478
23 N A -1.2259
24 T A -0.2466
25 T A -0.0429
26 T A -0.4176
27 E A -2.1421
28 D A -2.4376
29 E A -2.1599
30 T A -0.3872
31 A A -0.0538
32 Q A -0.2695
33 I A 0.0000
34 P A 0.0000
35 A A -0.1653
36 E A -0.9857
37 A A 0.0000
38 V A 2.1308
39 I A 2.2819
40 G A 0.3387
41 Y A 1.2631
42 S A 0.1189
43 D A -0.4629
44 L A 0.2811
45 E A -1.7161
46 G A -0.7874
47 D A -1.5589
48 F A 0.7586
49 D A -1.5222
50 V A 0.0000
51 A A 0.0582
52 V A 0.3352
53 L A 0.1591
54 P A -0.1813
55 F A 0.1815
56 S A -0.1672
57 N A -0.1657
58 S A -0.0859
59 T A -0.2882
60 N A -1.4123
61 N A -1.4965
62 G A -0.3011
63 L A 0.0921
64 L A 0.0000
65 F A 0.4329
66 I A 0.0000
67 N A -0.3172
68 T A -0.0987
69 T A -0.0141
70 I A 0.3409
71 A A 0.0335
72 S A -0.1462
73 I A 0.3442
74 A A 0.1074
75 A A -0.2287
76 K A -2.0300
77 E A -2.4562
78 E A -2.2216
79 G A -0.4643
80 V A 1.6669
81 S A 0.2234
82 L A -0.0454
83 E A -1.4061
84 K A -1.2488
85 R A -1.1833
86 G A -0.6279
87 A A 0.2812
88 V A 1.4802
89 K A -1.1528
90 F A 1.3332
91 V A 1.7888
92 N A -1.1771
93 Q A -1.4154
95 L A 1.5477
97 G A -0.5047
98 S A -0.2968
100 L A 0.0000
101 V A 0.1104
102 E A -0.3287
103 A A -0.0388
104 L A 0.0000
105 Y A 0.0000
106 L A 0.1752
107 V A 0.0000
109 G A -0.1651
110 E A -0.8765
111 R A -1.9293
112 G A -0.3192
113 F A 0.6717
114 F A 2.0435
115 Y A 0.5876
116 T A -0.1083
117 D A -1.0035
118 K A -1.4446
119 T A -0.6368
120 R A -2.1806
121 D A -2.1126
122 A A -0.5580
123 D A -2.1059
124 D A -2.4406
125 R A -2.1048
126 G A 0.0000
127 I A 0.1644
128 V A 0.0811
129 E A -1.0488
130 Q A -0.8456
133 T A -0.1082
134 S A 0.1568
135 I A 1.9721
137 S A -0.1544
138 L A 0.5064
139 Y A 1.1765
140 Q A -0.8855
141 L A -0.3380
142 E A -2.0230
143 N A -1.5677
144 Y A 0.0398
146 N A -1.2730
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.0594 4.3705 View CSV PDB
4.5 0.0162 4.3705 View CSV PDB
5.0 -0.0382 4.3705 View CSV PDB
5.5 -0.0966 4.3705 View CSV PDB
6.0 -0.151 4.3705 View CSV PDB
6.5 -0.1948 4.3705 View CSV PDB
7.0 -0.225 4.3705 View CSV PDB
7.5 -0.2445 4.3705 View CSV PDB
8.0 -0.2572 4.3705 View CSV PDB
8.5 -0.2643 4.3705 View CSV PDB
9.0 -0.2651 4.3705 View CSV PDB