Project name: 23f157616c27c66

Status: done

Started: 2025-12-30 05:34:27
Chain sequence(s) A: VVLAALLQGVQAQVSLVESGGGLVQAGGSLRLACTASGNIFSIDTMDWYRQAPGTQRELVAGLTSDGVTNYADAVKGRFIISRADAENMFYLQMNSLKPEDTALYSCHIGTNFPGGVGMDYWGKGTLVTVSS
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                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/23f157616c27c66/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:13)
Show buried residues
Minimal score value
-2.8094
Maximal score value
3.4094
Average score
-0.3983
Total score value
-52.5707
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 3.0567
2 V A 3.4094
3 L A 3.1319
4 A A 2.2018
5 A A 1.7853
6 L A 2.1365
7 L A 1.9001
8 Q A 0.1785
9 G A 0.2892
10 V A 0.7550
11 Q A -1.1769
12 A A -1.1019
13 Q A -1.6150
14 V A -1.1746
15 S A -0.2833
16 L A 0.0000
17 V A 1.2492
18 E A 0.3720
19 S A -0.1771
20 G A -0.6530
21 G A 0.0769
22 G A 0.6214
23 L A 1.3421
24 V A 0.0000
25 Q A -1.3262
26 A A -1.4315
27 G A -1.2765
28 G A -0.8392
29 S A -1.1213
30 L A -0.8501
31 R A -1.9122
32 L A 0.0000
33 A A -0.4579
34 C A 0.0000
35 T A 0.0159
36 A A 0.0000
37 S A -0.8089
38 G A -1.3429
39 N A -1.2575
40 I A 0.2885
41 F A 1.6157
42 S A 0.5759
43 I A -0.0034
44 D A -0.7526
45 T A -0.6955
46 M A 0.0000
47 D A -0.0871
48 W A 0.0000
49 Y A -0.2209
50 R A -0.7032
51 Q A -1.3165
52 A A -1.0874
53 P A -0.8465
54 G A -1.0590
55 T A -1.4749
56 Q A -2.2538
57 R A -2.1522
58 E A -1.6169
59 L A -0.3338
60 V A 0.0000
61 A A 0.0000
62 G A 0.0000
63 L A 0.0000
64 T A -0.6478
65 S A -1.0631
66 D A -1.5687
67 G A -0.6758
68 V A 0.8002
69 T A 0.0622
70 N A -1.0987
71 Y A -1.2290
72 A A -1.4963
73 D A -2.5275
74 A A -1.5422
75 V A 0.0000
76 K A -2.5371
77 G A -1.4723
78 R A -1.1357
79 F A 0.0000
80 I A 0.3056
81 I A 0.0000
82 S A -0.7390
83 R A -2.3879
84 A A -2.2162
85 D A -2.7677
86 A A -1.9824
87 E A -2.8094
88 N A -2.1371
89 M A -1.3339
90 F A 0.0000
91 Y A -0.5806
92 L A 0.0000
93 Q A -0.6951
94 M A 0.0000
95 N A -0.9982
96 S A -1.0447
97 L A 0.0000
98 K A -2.1395
99 P A -1.8227
100 E A -2.2322
101 D A 0.0000
102 T A -0.4796
103 A A 0.0000
104 L A 0.4726
105 Y A 0.0000
106 S A 0.0000
107 C A 0.0000
108 H A 0.0000
109 I A 0.0000
110 G A -0.8802
111 T A 0.0000
112 N A -0.4871
113 F A 0.5669
114 P A -0.0638
115 G A -0.3474
116 G A -0.0320
117 V A 1.2282
118 G A -0.1510
119 M A -0.1035
120 D A -1.4063
121 Y A -0.2721
122 W A 0.0403
123 G A -0.0949
124 K A -1.2091
125 G A 0.0000
126 T A 0.4677
127 L A 1.6370
128 V A 0.0000
129 T A 0.3267
130 V A 0.0000
131 S A -0.8076
132 S A -0.8550
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 -0.0207 4.3663 View CSV PDB
4.5 -0.0684 4.3561 View CSV PDB
5.0 -0.1263 4.3442 View CSV PDB
5.5 -0.1857 4.3315 View CSV PDB
6.0 -0.2384 4.3186 View CSV PDB
6.5 -0.2787 4.3056 View CSV PDB
7.0 -0.3063 4.2927 View CSV PDB
7.5 -0.325 4.2799 View CSV PDB
8.0 -0.3379 4.2675 View CSV PDB
8.5 -0.3448 4.2563 View CSV PDB
9.0 -0.344 4.2477 View CSV PDB