Project name: 8662149d4481ba5

Status: done

Started: 2025-12-30 05:13:35
Chain sequence(s) A: VVLAALLQGVSAQVQVTESGGGLVQPGGSLRLTCETSQRTLDGHVLAWFRQAPGKEREFVATITWSGGVTYYAESVKGRFTISRDRSNKKMYLQMENLKREDTAVYVCAINFGYDIRVRPIDYAYWGQGIQVSVSV
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8662149d4481ba5/tmp/folded.pdb                (00:02:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:14)
Show buried residues
Minimal score value
-3.296
Maximal score value
3.4075
Average score
-0.4857
Total score value
-66.0612
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 3.0545
2 V A 3.4075
3 L A 3.1291
4 A A 2.1853
5 A A 1.7686
6 L A 2.1281
7 L A 1.8814
8 Q A 0.3206
9 G A 0.4915
10 V A 1.1936
11 S A 0.1237
12 A A -0.1936
13 Q A -0.9893
14 V A -0.7527
15 Q A -1.4978
16 V A 0.0000
17 T A -0.9817
18 E A 0.0000
19 S A -0.8441
20 G A -0.9448
21 G A -0.5877
22 G A -0.0222
23 L A 1.1542
24 V A 0.0000
25 Q A -1.0631
26 P A -1.7583
27 G A -2.0095
28 G A -1.3467
29 S A -1.6761
30 L A -1.1431
31 R A -1.9062
32 L A 0.0000
33 T A -0.9144
34 C A 0.0000
35 E A -1.8085
36 T A 0.0000
37 S A -1.3846
38 Q A 0.0000
39 R A -1.9996
40 T A -1.7806
41 L A 0.0000
42 D A -0.7900
43 G A 0.0000
44 H A 0.6720
45 V A 0.0000
46 L A 0.0000
47 A A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A 0.0000
51 Q A -2.1047
52 A A -1.8748
53 P A -1.2792
54 G A -1.7239
55 K A -2.7522
56 E A -3.2028
57 R A -2.6621
58 E A -1.7273
59 F A -0.7480
60 V A 0.0000
61 A A 0.0000
62 T A 0.0000
63 I A 0.0000
64 T A 0.0000
65 W A 0.3343
66 S A -0.0979
67 G A -0.3781
68 G A 0.1708
69 V A 1.3625
70 T A 1.1076
71 Y A 0.9892
72 Y A -0.3848
73 A A -1.0488
74 E A -2.4057
75 S A -1.7369
76 V A 0.0000
77 K A -2.5329
78 G A -2.0038
79 R A -2.1028
80 F A 0.0000
81 T A -0.8739
82 I A 0.0000
83 S A -0.6517
84 R A -1.6959
85 D A -2.3790
86 R A -3.0450
87 S A -2.0957
88 N A -2.5981
89 K A -2.8788
90 K A -2.1370
91 M A 0.0000
92 Y A -0.8180
93 L A 0.0000
94 Q A -1.3558
95 M A 0.0000
96 E A -2.5591
97 N A -2.4681
98 L A 0.0000
99 K A -3.2960
100 R A -3.2764
101 E A -3.0937
102 D A 0.0000
103 T A -1.4710
104 A A 0.0000
105 V A -0.3661
106 Y A 0.0000
107 V A -0.2241
108 C A 0.0000
109 A A 0.0000
110 I A 0.0000
111 N A 1.0127
112 F A 1.8607
113 G A 0.0000
114 Y A 0.8631
115 D A -0.5276
116 I A 0.1464
117 R A -0.3137
118 V A 0.1275
119 R A -1.1321
120 P A -0.1008
121 I A 1.3166
122 D A 0.4331
123 Y A 0.0000
124 A A 0.9605
125 Y A 0.5490
126 W A 0.0891
127 G A -0.6442
128 Q A -1.1208
129 G A 0.0000
130 I A -0.4667
131 Q A -0.8201
132 V A 0.0000
133 S A -0.4522
134 V A 0.0000
135 S A -0.1452
136 V A 1.2737
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 -0.4484 4.6243 View CSV PDB
4.5 -0.4881 4.5585 View CSV PDB
5.0 -0.54 4.4859 View CSV PDB
5.5 -0.5954 4.4139 View CSV PDB
6.0 -0.6439 4.3448 View CSV PDB
6.5 -0.676 4.275 View CSV PDB
7.0 -0.688 4.2012 View CSV PDB
7.5 -0.6847 4.125 View CSV PDB
8.0 -0.673 4.0507 View CSV PDB
8.5 -0.6563 3.9857 View CSV PDB
9.0 -0.6352 3.9382 View CSV PDB