Project name: 670b52241f8b512

Status: done

Started: 2025-03-04 10:58:33
Chain sequence(s) I: GAPVPVDENDEGLQRALQFAMAEYNRASNDKYSSRVVRVISAKRQLVSGIKYILQVEIGRTTCPKSSGDLQSCEFHDEPEMAKYTTCTFVVYSIPWLNQIKLLESKCQ
input PDB
Selected Chain(s) I
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 I 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                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/670b52241f8b512/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)
Show buried residues
Minimal score value
-3.7912
Maximal score value
2.2388
Average score
-0.8034
Total score value
-86.765
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
9 G I 0.2845
10 A I 0.4441
11 P I 0.5602
12 V I 1.0772
13 P I -0.4956
14 V I -1.8214
15 D I -3.4649
16 E I -3.7912
17 N I -3.5177
18 D I -3.4700
19 E I -3.4889
20 G I -2.4960
21 L I 0.0000
22 Q I -3.1979
23 R I -2.3095
24 A I 0.0000
25 L I 0.0000
26 Q I -1.6954
27 F I -0.9376
28 A I 0.0000
29 M I 0.0000
30 A I -1.1027
31 E I -1.4856
32 Y I -1.0083
33 N I -1.7933
34 R I -2.7422
35 A I -1.5315
36 S I -1.8140
37 N I -2.3876
38 D I -2.4857
39 K I -2.6535
40 Y I -1.3431
41 S I 0.0000
42 S I -0.5198
43 R I -0.3358
44 V I -0.0280
45 V I -0.1268
46 R I -1.2784
47 V I -0.6107
48 I I 0.0240
49 S I -0.6536
50 A I -0.7855
51 K I -1.0333
52 R I -0.3384
53 Q I 0.8091
54 L I 2.2214
55 V I 2.2388
56 S I 1.1738
57 G I 0.0000
58 I I 1.0291
59 K I 0.2587
60 Y I 0.0000
61 I I -0.1940
62 L I 0.0000
63 Q I -0.6144
64 V I 0.0000
65 E I -0.3702
66 I I 0.0000
67 G I 0.0000
68 R I -0.6159
69 T I 0.0000
70 T I -0.3168
71 C I 0.0000
72 P I -1.2476
73 K I -1.8454
74 S I -1.1209
75 S I -1.1878
76 G I -1.6402
77 D I -2.3778
78 L I -1.4269
79 Q I -1.5016
80 S I -1.0354
81 C I -1.1169
82 E I -0.7993
83 F I 0.3873
84 H I -1.2822
85 D I -1.6209
86 E I -2.2255
87 P I -1.8254
88 E I -2.5025
89 M I -0.8639
90 A I -0.5944
91 K I -1.0061
92 Y I 0.5179
93 T I 0.0000
94 T I -0.5005
95 C I 0.0000
96 T I -1.0260
97 F I 0.0000
98 V I 0.0000
99 V I 0.0000
100 Y I -0.1193
101 S I 0.0000
102 I I 0.0646
103 P I 0.2352
104 W I 1.2725
105 L I 1.2110
106 N I -0.5628
107 Q I -1.0857
108 I I -0.7671
109 K I -1.4193
110 L I -0.6577
111 L I -0.4980
112 E I -1.9100
113 S I -1.4747
114 K I -2.2448
115 C I -1.0200
116 Q I -1.2126
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 -0.588 4.8831 View CSV PDB
4.5 -0.6718 4.8831 View CSV PDB
5.0 -0.7738 4.8831 View CSV PDB
5.5 -0.8766 4.8831 View CSV PDB
6.0 -0.9591 4.8831 View CSV PDB
6.5 -1.0027 4.8831 View CSV PDB
7.0 -1.0052 4.8831 View CSV PDB
7.5 -0.9808 4.8831 View CSV PDB
8.0 -0.9419 4.8831 View CSV PDB
8.5 -0.8917 4.8831 View CSV PDB
9.0 -0.8306 4.8831 View CSV PDB