Project name: AB14-PrD

Status: done

Started: 2025-04-25 15:48:51
Chain sequence(s) A: QPSTAMAAYGQTQYSAGIQQATPYTAYPPPAQAYGIPSYSIKTEDSLNHSPGQSGFLSYGSSFSTSPTGQSPYTYQMHGTTGFYQGGNGLGNAAGFGSVHQDYPSYPGFPQSQYPQYYGSSYNPPY
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                                          (00:00:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ca5f23bee14cd5b/tmp/folded.pdb                (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)
Show buried residues
Minimal score value
-2.9004
Maximal score value
2.3955
Average score
-0.0272
Total score value
-3.4326
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 Q A -1.3850
2 P A -0.9493
3 S A -0.5272
4 T A -0.0773
5 A A 0.4661
6 M A 1.2489
7 A A 0.8963
8 A A 0.7209
9 Y A 0.9571
10 G A -0.5778
11 Q A -1.3116
12 T A -0.8245
13 Q A -1.0796
14 Y A 0.3735
15 S A 0.2364
16 A A 0.3510
17 G A 0.1143
18 I A 0.8196
19 Q A -0.9362
20 Q A -1.2892
21 A A -0.4530
22 T A -0.3418
23 P A 0.1721
24 Y A 1.3677
25 T A 0.8517
26 A A 0.9049
27 Y A 1.2961
28 P A 0.2098
29 P A -0.2945
30 P A -0.4008
31 A A -0.5782
32 Q A -0.9294
33 A A 0.2430
34 Y A 1.3058
35 G A 0.9318
36 I A 2.2771
37 P A 1.1621
38 S A 1.1185
39 Y A 1.7509
40 S A 0.8066
41 I A 1.1653
42 K A -1.2272
43 T A -1.5770
44 E A -2.6710
45 D A -2.9004
46 S A -1.9620
47 L A -0.8716
48 N A -1.7460
49 H A -1.5788
50 S A -1.2236
51 P A -1.2994
52 G A -1.4932
53 Q A -1.4343
54 S A -0.5122
55 G A 0.2991
56 F A 2.3446
57 L A 2.3955
58 S A 1.5478
59 Y A 1.5884
60 G A 0.4327
61 S A 0.3366
62 S A 0.6093
63 F A 1.5628
64 S A 0.5145
65 T A 0.1814
66 S A -0.4679
67 P A -0.8027
68 T A -0.8044
69 G A -1.2596
70 Q A -1.5169
71 S A -0.6453
72 P A 0.0454
73 Y A 1.1455
74 T A 0.7623
75 Y A 1.2379
76 Q A -0.2331
77 M A 0.2223
78 H A -0.8873
79 G A -0.8978
80 T A -0.3169
81 T A 0.0882
82 G A 0.5704
83 F A 1.9658
84 Y A 1.3786
85 Q A -0.5520
86 G A -1.0180
87 G A -1.3777
88 N A -1.6290
89 G A -0.7697
90 L A 0.4244
91 G A -0.5896
92 N A -1.1744
93 A A -0.3129
94 A A -0.1211
95 G A 0.2173
96 F A 1.6925
97 G A 0.6181
98 S A 0.4163
99 V A 0.7424
100 H A -1.1604
101 Q A -1.7161
102 D A -1.8847
103 Y A -0.0421
104 P A -0.0226
105 S A 0.2577
106 Y A 1.3667
107 P A 0.5413
108 G A 0.4408
109 F A 1.3485
110 P A -0.2875
111 Q A -1.0903
112 S A -0.8033
113 Q A -1.2695
114 Y A 0.2360
115 P A -0.0149
116 Q A -0.1857
117 Y A 1.3313
118 Y A 1.2684
119 G A 0.4274
120 S A 0.2111
121 S A -0.0087
122 Y A 0.3654
123 N A -0.7388
124 P A -0.3399
125 P A 0.1064
126 Y A 0.9717
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 0.9431 5.3094 View CSV PDB
4.5 0.9232 5.3094 View CSV PDB
5.0 0.8989 5.3094 View CSV PDB
5.5 0.8767 5.3094 View CSV PDB
6.0 0.8631 5.3094 View CSV PDB
6.5 0.8589 5.3094 View CSV PDB
7.0 0.8584 5.3094 View CSV PDB
7.5 0.8561 5.3094 View CSV PDB
8.0 0.8518 5.3093 View CSV PDB
8.5 0.8468 5.3089 View CSV PDB
9.0 0.8426 5.308 View CSV PDB