Project name: 77341ba57351d2d

Status: done

Started: 2025-02-22 04:55:05
Chain sequence(s) A: MAEVHNQLEIKFRLTDGSDIGPKAFPDATTVSALKETVISEWPREKENGPKTVKEVKLISAGKVLENSKTVKDYRSPVSNLAGAVTTMHVIIQAPVTEKEKKPKGDPKMNKCVCSVM
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                                          (00:01:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/77341ba57351d2d/tmp/folded.pdb                (00:01:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:04)
Show buried residues
Minimal score value
-4.8644
Maximal score value
2.5904
Average score
-1.1818
Total score value
-138.2678
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 0.8248
2 A A 0.0740
3 E A -1.0978
4 V A 0.0572
5 H A -1.6022
6 N A -1.9658
7 Q A -2.1053
8 L A -1.7502
9 E A -1.3132
10 I A 0.0000
11 K A -1.6433
12 F A 0.0000
13 R A -2.5260
14 L A 0.0000
15 T A -1.6347
16 D A -2.7304
17 G A -1.8850
18 S A -1.8903
19 D A -2.8867
20 I A 0.0000
21 G A -1.6298
22 P A -1.3169
23 K A -1.0884
24 A A -1.0811
25 F A 0.0000
26 P A -1.4059
27 D A -1.7444
28 A A -1.1994
29 T A -0.6654
30 T A -1.3596
31 V A 0.0000
32 S A -1.5106
33 A A -0.7116
34 L A 0.0000
35 K A 0.0000
36 E A -2.2801
37 T A -1.2405
38 V A 0.0000
39 I A -1.2133
40 S A -1.5888
41 E A -1.8970
42 W A 0.0000
43 P A -2.6435
44 R A -3.7996
45 E A -3.6912
46 K A -3.5837
47 E A -3.9054
48 N A -3.7134
49 G A -2.4225
50 P A 0.0000
51 K A -2.2942
52 T A -1.5871
53 V A -1.6940
54 K A -2.4805
55 E A -1.6301
56 V A 0.0000
57 K A -1.2066
58 L A 0.0000
59 I A -0.4822
60 S A 0.0000
61 A A -0.5254
62 G A -0.9957
63 K A -1.5418
64 V A -0.4361
65 L A 0.0000
66 E A -2.4857
67 N A -2.1092
68 S A -1.5257
69 K A -2.3284
70 T A -1.9823
71 V A 0.0000
72 K A -2.8779
73 D A -2.8059
74 Y A -1.8669
75 R A -1.4687
76 S A -0.5135
77 P A -0.0455
78 V A 1.4358
79 S A 0.5480
80 N A -0.1054
81 L A 1.1952
82 A A 0.3057
83 G A -0.2175
84 A A 0.3347
85 V A -0.0792
86 T A -0.4829
87 T A -0.8054
88 M A 0.0000
89 H A -1.4021
90 V A 0.0000
91 I A -0.1665
92 I A -0.6609
93 Q A -0.8355
94 A A -0.6533
95 P A -0.2318
96 V A 0.4120
97 T A -1.0371
98 E A -2.7680
99 K A -3.9519
100 E A -4.4651
101 K A -4.8644
102 K A -4.0851
103 P A -3.4171
104 K A -3.6733
105 G A -3.2007
106 D A -3.0473
107 P A -2.2286
108 K A -2.5397
109 M A -1.1825
110 N A -1.6505
111 K A -1.2681
112 C A 0.7082
113 V A 1.9600
114 C A 2.0939
115 S A 1.8751
116 V A 2.5904
117 M A 1.9435
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 -1.0268 2.602 View CSV PDB
4.5 -1.1245 2.6037 View CSV PDB
5.0 -1.2412 2.6087 View CSV PDB
5.5 -1.3486 2.6222 View CSV PDB
6.0 -1.4142 2.6511 View CSV PDB
6.5 -1.4157 2.6975 View CSV PDB
7.0 -1.3578 2.7551 View CSV PDB
7.5 -1.2649 2.8177 View CSV PDB
8.0 -1.1559 2.8819 View CSV PDB
8.5 -1.0371 2.9465 View CSV PDB
9.0 -0.9087 3.0103 View CSV PDB