Project name: d3741fe3ad71fd

Status: done

Started: 2025-02-22 15:21:10
Chain sequence(s) A: MAEEKHHHLFHHKEGEDFQPAADGGVDTYGYSTETVVTATGNDGEYERITKEEKHHKHKEHLGEMGAAAAGAFALYEKHEAKKDPEHAHKHKIEEEVAAAAAVGAGGFVFHEHHEKKQDHKEAKEASGEKKHHLFG
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                                          (00:02:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d3741fe3ad71fd/tmp/folded.pdb                 (00:02:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:43)
Show buried residues
Minimal score value
-5.2461
Maximal score value
2.8262
Average score
-1.5648
Total score value
-212.8117
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 0.4840
2 A A -0.6929
3 E A -2.7763
4 E A -3.6174
5 K A -3.6754
6 H A -2.9663
7 H A -1.7749
8 H A -0.4590
9 L A 1.4099
10 F A 1.3415
11 H A -0.8873
12 H A -2.1451
13 K A -3.4308
14 E A -3.6339
15 G A -2.9816
16 E A -3.2950
17 D A -2.3106
18 F A -0.0375
19 Q A -1.0350
20 P A -0.7094
21 A A -0.6278
22 A A -1.2113
23 D A -1.9395
24 G A -1.3279
25 G A -0.7537
26 V A 0.5081
27 D A -0.8609
28 T A 0.1243
29 Y A 1.0439
30 G A 0.5420
31 Y A 0.9838
32 S A -0.1512
33 T A -0.5256
34 E A -0.9817
35 T A 0.4032
36 V A 2.0271
37 V A 2.3393
38 T A 1.2818
39 A A 0.5348
40 T A -0.5464
41 G A -1.8085
42 N A -2.5730
43 D A -3.0065
44 G A -2.5956
45 E A -2.7985
46 Y A -0.9762
47 E A -2.4815
48 R A -2.5993
49 I A -0.5193
50 T A -1.5194
51 K A -3.5397
52 E A -4.2350
53 E A -4.1697
54 K A -4.3641
55 H A -4.0630
56 H A -4.2209
57 K A -4.0794
58 H A -3.4463
59 K A -3.7433
60 E A -3.4498
61 H A -2.4498
62 L A -0.5629
63 G A -1.6067
64 E A -2.0101
65 M A -0.0306
66 G A -0.4192
67 A A -0.2443
68 A A 0.1721
69 A A 0.5668
70 A A 0.8930
71 G A 1.0724
72 A A 1.3367
73 F A 2.0599
74 A A 0.8757
75 L A 1.2261
76 Y A 0.7078
77 E A -1.9622
78 K A -2.7408
79 H A -2.7730
80 E A -3.7304
81 A A -3.8151
82 K A -4.6446
83 K A -4.4052
84 D A -4.2087
85 P A -3.2659
86 E A -3.6274
87 H A -3.0574
88 A A -2.6456
89 H A -2.5255
90 K A -3.1243
91 H A -3.4987
92 K A -3.1241
93 I A -1.1623
94 E A -2.7056
95 E A -3.2986
96 E A -2.2543
97 V A 0.2418
98 A A -0.1930
99 A A -0.0613
100 A A 0.3635
101 A A 0.6293
102 A A 0.9325
103 V A 2.1067
104 G A 1.3115
105 A A 1.2990
106 G A 1.7580
107 G A 2.0546
108 F A 2.8262
109 V A 2.4976
110 F A 1.8889
111 H A -0.6231
112 E A -1.9306
113 H A -2.7884
114 H A -3.7301
115 E A -4.7123
116 K A -4.6715
117 K A -4.8498
118 Q A -5.0242
119 D A -5.2461
120 H A -4.8341
121 K A -5.1790
122 E A -4.9962
123 A A -3.7305
124 K A -4.2912
125 E A -3.9243
126 A A -2.4353
127 S A -2.3600
128 G A -2.6774
129 E A -3.3072
130 K A -3.8114
131 K A -3.6877
132 H A -2.1213
133 H A -0.5032
134 L A 1.6777
135 F A 2.1224
136 G A 0.6703
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 -1.6126 5.7136 View CSV PDB
4.5 -1.7698 5.6746 View CSV PDB
5.0 -1.9627 5.6225 View CSV PDB
5.5 -2.1313 5.5797 View CSV PDB
6.0 -2.2209 5.5626 View CSV PDB
6.5 -2.2121 5.5626 View CSV PDB
7.0 -2.126 5.5644 View CSV PDB
7.5 -1.9994 5.5646 View CSV PDB
8.0 -1.8567 5.5645 View CSV PDB
8.5 -1.7055 5.5644 View CSV PDB
9.0 -1.5459 5.5643 View CSV PDB