Project name: ORF8_L84S_AF3

Status: done

Started: 2026-03-26 12:14:20
Chain sequence(s) A: MKFLVFLGIITTVAAFHQECSLQSCTQHQPYVVDDPCPIHFYSKWYIRVGARKSAPLIELCVDEAGSKSPIQYIDIGNYTVSCSPFTINCQEPKLGSLVVRCSFYEDFLEYHDVRVVLDFI
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 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                                          (00:01:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fd4e320fa3bb8b0/tmp/folded.pdb                (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:47)
Show buried residues
Minimal score value
-2.813
Maximal score value
4.3984
Average score
-0.0975
Total score value
-11.7931
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 -0.8076
18 Q A -1.7474
19 E A -2.1922
20 C A -0.4893
21 S A 0.0713
22 L A 1.1459
23 Q A 0.0998
24 S A -0.0538
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 1.1504
33 V A 0.0000
34 D A -1.7657
35 D A -1.6330
36 P A -0.8810
37 C A 0.0604
38 P A 0.9832
39 I A 1.8796
40 H A 0.9579
41 F A 1.8992
42 Y A 1.1143
43 S A -0.0090
44 K A -0.8470
45 W A 0.0000
46 Y A 0.0000
47 I A 0.0000
48 R A -0.8409
49 V A -0.4938
50 G A -1.1719
51 A A -1.3904
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 -0.1667
58 I A 0.0828
59 E A -0.7261
60 L A 0.0000
61 C A -0.8618
62 V A -1.0172
63 D A -2.6406
64 E A -2.6199
65 A A -1.4321
66 G A -1.6325
67 S A -1.8102
68 K A -2.0515
69 S A -1.0784
70 P A -0.5553
71 I A 0.0052
72 Q A -0.7790
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 -0.0341
81 V A 0.9327
82 S A 0.5058
83 C A -0.1749
84 S A -0.2719
85 P A -0.2570
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 -2.1345
92 E A -2.6280
93 P A -1.9030
94 K A -2.3266
95 L A -1.0042
96 G A -0.9733
97 S A -0.7597
98 L A 0.0000
99 V A 0.0000
100 V A 0.0000
101 R A -0.4402
102 C A 0.0000
103 S A 0.0000
104 F A 2.3012
105 Y A 0.7862
106 E A -1.4137
107 D A -1.5926
108 F A -0.1128
109 L A 0.6493
110 E A -0.4376
111 Y A 0.9686
112 H A -0.3206
113 D A -0.8671
114 V A 0.0000
115 R A -0.9896
116 V A 0.0000
117 V A 0.4168
118 L A -0.2172
119 D A -0.8715
120 F A 0.3382
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 0.5766 7.3347 View CSV PDB
4.5 0.4827 7.3347 View CSV PDB
5.0 0.3704 7.3347 View CSV PDB
5.5 0.2593 7.3347 View CSV PDB
6.0 0.1684 7.3347 View CSV PDB
6.5 0.1097 7.3347 View CSV PDB
7.0 0.0798 7.3347 View CSV PDB
7.5 0.066 7.3347 View CSV PDB
8.0 0.0614 7.3347 View CSV PDB
8.5 0.0668 7.3347 View CSV PDB
9.0 0.0845 7.3347 View CSV PDB