Project name: 8aee5fd199a0777

Status: done

Started: 2025-10-26 00:00:37
Chain sequence(s) A: VVTQPPSASASLGASVTLTCTLSSGYSNYKVDWYQQRPGKGPRFVMRVGTGGIVGSKGVGIPDRFSVLGSGLNPYLTIKNIQEEDETDYHCGADHGSGSNFVFGGGTKLTVL
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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8aee5fd199a0777/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:09)
Show buried residues
Minimal score value
-2.9657
Maximal score value
2.1038
Average score
-0.5942
Total score value
-66.5459
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 1.7428
2 V A 0.0000
3 T A 0.2330
4 Q A 0.0000
5 P A -0.5981
6 P A -0.9425
7 S A -0.9815
8 A A -0.7685
9 S A -0.1189
10 A A 0.0000
11 S A 0.3354
12 L A 0.0106
13 G A -1.2285
14 A A -0.7427
15 S A -1.2093
16 V A 0.0000
17 T A -0.2284
18 L A 0.0000
19 T A -0.0631
20 C A 0.0000
21 T A -0.0523
22 L A 0.0000
23 S A 0.2415
24 S A -0.3863
25 G A -0.5957
26 Y A 0.0000
27 S A -1.2889
28 N A -1.9471
29 Y A -1.7284
30 K A -1.9727
31 V A 0.0000
32 D A 0.0000
33 W A 0.0000
34 Y A -0.4579
35 Q A 0.0000
36 Q A -2.3683
37 R A -2.7350
38 P A -1.7687
39 G A -1.8360
40 K A -2.8520
41 G A -2.0600
42 P A -1.7602
43 R A -1.3498
44 F A -0.2800
45 V A 0.0000
46 M A 0.0000
47 R A -0.8564
48 V A 0.0000
49 G A -0.2439
50 T A -0.4703
51 G A -0.1715
52 G A 0.8679
53 I A 2.1038
54 V A 1.4437
55 G A -0.1016
56 S A -0.5875
57 K A -1.4796
58 G A 0.0000
59 V A 1.0874
60 G A -0.0121
61 I A 0.0000
62 P A -1.2914
63 D A -2.5564
64 R A -2.0875
65 F A 0.0000
66 S A -0.6982
67 V A 0.0000
68 L A 0.8994
69 G A 0.2146
70 S A -0.2852
71 G A -0.9378
72 L A -0.5952
73 N A -0.7216
74 P A 0.0000
75 Y A 0.3284
76 L A 0.0000
77 T A -0.4480
78 I A 0.0000
79 K A -2.5400
80 N A -2.3770
81 I A 0.0000
82 Q A -2.1925
83 E A -2.7442
84 E A -2.9657
85 D A 0.0000
86 E A -2.7857
87 T A 0.0000
88 D A -2.1312
89 Y A 0.0000
90 H A -0.5049
91 C A 0.0000
92 G A 0.0000
93 A A 0.0000
94 D A -1.9472
95 H A -1.7252
96 G A -1.4204
97 S A -1.1364
98 G A -1.4254
99 S A -1.3008
100 N A -1.6269
101 F A -0.3539
102 V A 0.6645
103 F A 1.1076
104 G A 0.4757
105 G A -0.5766
106 G A -0.8339
107 T A 0.0000
108 K A -2.1196
109 L A 0.0000
110 T A -0.7427
111 V A -0.2887
112 L A 1.3017
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 -0.4382 2.8551 View CSV PDB
4.5 -0.4737 2.8556 View CSV PDB
5.0 -0.5176 2.8571 View CSV PDB
5.5 -0.5612 2.8614 View CSV PDB
6.0 -0.5932 2.873 View CSV PDB
6.5 -0.6037 2.8975 View CSV PDB
7.0 -0.5923 2.936 View CSV PDB
7.5 -0.5668 2.9834 View CSV PDB
8.0 -0.5345 3.0346 View CSV PDB
8.5 -0.4978 3.087 View CSV PDB
9.0 -0.4571 3.1397 View CSV PDB