Project name: ORF8_WT_AF3

Status: done

Started: 2026-03-26 12:13:42
Chain sequence(s) A: MKFLVFLGIITTVAAFHQECSLQSCTQHQPYVVDDPCPIHFYSKWYIRVGARKSAPLIELCVDEAGSKSPIQYIDIGNYTVSCLPFTINCQEPKLGSLVVRCSFYEDFLEYHDVRVVLDFI
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 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                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6e321723c65a9b2/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)
Show buried residues
Minimal score value
-2.9327
Maximal score value
4.3984
Average score
-0.0834
Total score value
-10.0923
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 0.9233
2 K A 0.4047
3 F A 2.9093
4 L A 3.7877
5 V A 4.2166
6 F A 4.3984
7 L A 3.8519
8 G A 2.6982
9 I A 3.4431
10 I A 3.2684
11 T A 1.9972
12 T A 1.6875
13 V A 2.3407
14 A A 1.3636
15 A A 1.1762
16 F A 1.2946
17 H A -0.8059
18 Q A -1.7442
19 E A -2.1861
20 C A -0.4742
21 S A 0.0808
22 L A 1.1536
23 Q A 0.1044
24 S A -0.0519
25 C A 0.0000
26 T A -0.3058
27 Q A -1.4327
28 H A -2.0746
29 Q A -1.6513
30 P A -0.4294
31 Y A 0.2387
32 V A 1.3510
33 V A 0.0000
34 D A -1.7657
35 D A -1.6544
36 P A -0.8823
37 C A 0.0366
38 P A 0.9803
39 I A 1.8796
40 H A 0.9551
41 F A 1.8931
42 Y A 1.0652
43 S A -0.1164
44 K A -1.0316
45 W A 0.0000
46 Y A 0.0000
47 I A 0.0000
48 R A -0.8405
49 V A -0.4936
50 G A -1.1717
51 A A -1.3902
52 R A -2.8130
53 K A -2.7944
54 S A -1.6613
55 A A -1.2961
56 P A -0.6593
57 L A -0.1666
58 I A 0.0870
59 E A -0.7481
60 L A 0.0000
61 C A -0.8636
62 V A -1.2526
63 D A -2.9327
64 E A -2.8956
65 A A -1.5646
66 G A -1.7643
67 S A -1.7757
68 K A -2.2788
69 S A -1.1152
70 P A -0.5103
71 I A -0.0703
72 Q A -0.7748
73 Y A 0.2293
74 I A 1.0858
75 D A -0.6653
76 I A -0.6719
77 G A -1.0423
78 N A -1.2513
79 Y A 0.0000
80 T A -0.0427
81 V A 1.1211
82 S A 0.9007
83 C A 0.0000
84 L A 1.3085
85 P A 0.6862
86 F A 0.0000
87 T A 0.0000
88 I A 0.0000
89 N A -1.0577
90 C A 0.0000
91 Q A -2.1332
92 E A -2.6257
93 P A -1.9027
94 K A -2.3264
95 L A -1.0040
96 G A -0.9728
97 S A -0.7565
98 L A 0.0000
99 V A 0.0000
100 V A 0.0000
101 R A -0.5075
102 C A 0.0000
103 S A 0.0000
104 F A 2.2981
105 Y A 0.7838
106 E A -1.4168
107 D A -1.5926
108 F A -0.1368
109 L A 0.6493
110 E A -0.4376
111 Y A 0.9660
112 H A -0.3206
113 D A -0.8878
114 V A 0.0000
115 R A -0.9815
116 V A 0.0000
117 V A 0.4322
118 L A -0.2111
119 D A -0.8687
120 F A 0.3395
121 I A 1.7737
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 0.5952 7.3347 View CSV PDB
4.5 0.5009 7.3347 View CSV PDB
5.0 0.3889 7.3347 View CSV PDB
5.5 0.2796 7.3347 View CSV PDB
6.0 0.1928 7.3347 View CSV PDB
6.5 0.14 7.3347 View CSV PDB
7.0 0.1169 7.3347 View CSV PDB
7.5 0.1104 7.3347 View CSV PDB
8.0 0.1134 7.3347 View CSV PDB
8.5 0.1264 7.3347 View CSV PDB
9.0 0.1515 7.3347 View CSV PDB