Project name: f58680d1c9b008f

Status: done

Started: 2025-12-30 05:03:13
Chain sequence(s) A: VVLAALLQGARAQIEVQLVESGGGLVQAGGSLRLSCAASGRAFSAYAVGWFRQAPGKEREFVATIDRSAGTPHYSDSVQGRFSVSRDNAKNAVYLQMNNLKPEDTAVYSCAAVFLPALGTYTLDSLTRSSDYQYWGQGTQVTVSS
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 globular. Max 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                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f58680d1c9b008f/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:32)
Show buried residues
Minimal score value
-3.7078
Maximal score value
3.5859
Average score
-0.6061
Total score value
-87.8789
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 V A 3.0293
2 V A 3.5859
3 L A 3.4479
4 A A 2.2410
5 A A 1.9143
6 L A 2.4598
7 L A 1.5280
8 Q A -0.6406
9 G A -0.8321
10 A A -0.7386
11 R A -2.0342
12 A A -1.4997
13 Q A -2.0775
14 I A -0.6054
15 E A -2.4042
16 V A 0.0000
17 Q A -1.7910
18 L A 0.0000
19 V A 0.4819
20 E A 0.0000
21 S A -0.6564
22 G A -1.0747
23 G A -0.7129
24 G A -0.0328
25 L A 1.0525
26 V A 0.0633
27 Q A -1.2757
28 A A -1.4473
29 G A -1.6116
30 G A -1.1151
31 S A -1.3687
32 L A -0.8647
33 R A -1.7364
34 L A 0.0000
35 S A -0.3800
36 C A 0.0000
37 A A -0.3323
38 A A -1.0285
39 S A -1.5880
40 G A -2.2216
41 R A -2.4681
42 A A -0.8508
43 F A 0.0000
44 S A -0.8523
45 A A -0.2044
46 Y A 0.0000
47 A A 0.0000
48 V A 0.0000
49 G A 0.0000
50 W A 0.0000
51 F A 0.0000
52 R A 0.0000
53 Q A -2.2024
54 A A -2.0175
55 P A -1.4050
56 G A -1.9864
57 K A -3.4315
58 E A -3.7078
59 R A -3.2156
60 E A -2.5865
61 F A -1.1590
62 V A 0.0000
63 A A 0.0000
64 T A 0.0000
65 I A 0.0000
66 D A -0.5689
67 R A -0.7476
68 S A -0.7420
69 A A -0.6816
70 G A -0.5203
71 T A -0.3205
72 P A -0.3587
73 H A -0.4479
74 Y A -0.8789
75 S A -1.3487
76 D A -2.3399
77 S A -1.5605
78 V A 0.0000
79 Q A -2.2009
80 G A -1.6954
81 R A -1.7490
82 F A 0.0000
83 S A -0.8737
84 V A 0.0000
85 S A -0.4031
86 R A -1.0851
87 D A -1.5141
88 N A -1.8521
89 A A -1.4585
90 K A -2.3401
91 N A -1.8882
92 A A 0.0000
93 V A 0.0000
94 Y A -0.4604
95 L A 0.0000
96 Q A -1.0848
97 M A 0.0000
98 N A -1.9242
99 N A -2.1989
100 L A 0.0000
101 K A -1.9277
102 P A -1.5526
103 E A -2.0897
104 D A 0.0000
105 T A -0.7833
106 A A 0.0000
107 V A -0.3995
108 Y A 0.0000
109 S A 0.0000
110 C A 0.0000
111 A A 0.0000
112 A A 0.0000
113 V A 0.1951
114 F A 0.8772
115 L A 0.0000
116 P A 0.6808
117 A A 0.7310
118 L A 1.4635
119 G A 0.7083
120 T A 0.4814
121 Y A 0.8029
122 T A 0.3415
123 L A 0.4236
124 D A -1.6081
125 S A -1.0350
126 L A 0.0000
127 T A -1.4372
128 R A -2.6674
129 S A -1.9057
130 S A -1.3343
131 D A -1.6332
132 Y A 0.0000
133 Q A -1.1412
134 Y A -0.6502
135 W A -0.1977
136 G A -0.3365
137 Q A -0.9725
138 G A 0.0000
139 T A -0.7182
140 Q A -0.9615
141 V A 0.0000
142 T A -0.2026
143 V A 0.0000
144 S A -0.6890
145 S A -0.7437
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.4474 4.1763 View CSV PDB
4.5 -0.491 4.1763 View CSV PDB
5.0 -0.5422 4.1763 View CSV PDB
5.5 -0.5939 4.1763 View CSV PDB
6.0 -0.6387 4.1763 View CSV PDB
6.5 -0.671 4.1763 View CSV PDB
7.0 -0.6895 4.1763 View CSV PDB
7.5 -0.6971 4.1763 View CSV PDB
8.0 -0.697 4.1763 View CSV PDB
8.5 -0.6898 4.1763 View CSV PDB
9.0 -0.6756 4.1763 View CSV PDB