Project name: a79bc16be015ec5

Status: done

Started: 2025-12-30 05:06:29
Chain sequence(s) A: VVLAALLQGVQAQVQLVESGGGVARSGGSLRLSCAVSGRGFTVNDMGWYRQAPGKPRELVAIITSDSRTTYKDSVRGRFTISRDNTKNAVYLQLSSLKPEDTAVYYCNAKSITTGQIMEMDSWGKGTLVTVFS
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                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a79bc16be015ec5/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:46)
Show buried residues
Minimal score value
-2.932
Maximal score value
3.4003
Average score
-0.584
Total score value
-77.6714
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 3.0355
2 V A 3.4003
3 L A 3.1035
4 A A 2.1567
5 A A 1.7653
6 L A 2.1352
7 L A 1.8843
8 Q A 0.1492
9 G A 0.2185
10 V A 0.7071
11 Q A -1.2158
12 A A -1.4658
13 Q A -1.9654
14 V A -1.8096
15 Q A -1.4345
16 L A 0.0000
17 V A 0.4629
18 E A 0.0603
19 S A -0.3123
20 G A -0.6171
21 G A 0.1460
22 G A 0.7734
23 V A 1.8313
24 A A 0.1235
25 R A -1.2250
26 S A -1.3412
27 G A -1.1708
28 G A -0.7524
29 S A -1.0138
30 L A -1.0024
31 R A -2.1979
32 L A 0.0000
33 S A -0.6024
34 C A 0.0000
35 A A -0.4072
36 V A 0.0000
37 S A -1.3104
38 G A -2.0295
39 R A -2.6490
40 G A -1.5224
41 F A -0.7975
42 T A -0.6988
43 V A 0.0000
44 N A -1.2224
45 D A -1.4995
46 M A 0.0000
47 G A 0.0000
48 W A 0.0000
49 Y A -0.1180
50 R A 0.0000
51 Q A -1.4995
52 A A -1.5003
53 P A -1.2706
54 G A -1.7030
55 K A -2.6994
56 P A -2.2349
57 R A -2.4322
58 E A -1.5098
59 L A -0.3946
60 V A 0.0000
61 A A 0.0000
62 I A 0.0054
63 I A 0.0000
64 T A -1.6545
65 S A -1.9823
66 D A -2.6015
67 S A -2.2209
68 R A -2.5229
69 T A -1.1528
70 T A -0.7730
71 Y A -1.0232
72 K A -1.7378
73 D A -2.7753
74 S A -1.9490
75 V A 0.0000
76 R A -2.9320
77 G A -1.7897
78 R A -1.5336
79 F A 0.0000
80 T A -0.9341
81 I A 0.0000
82 S A -0.7841
83 R A -1.3714
84 D A -2.1159
85 N A -2.4905
86 T A -1.8655
87 K A -2.5961
88 N A -2.0118
89 A A 0.0000
90 V A 0.0000
91 Y A -0.7417
92 L A 0.0000
93 Q A -1.5013
94 L A 0.0000
95 S A -1.0185
96 S A -0.9907
97 L A 0.0000
98 K A -1.8225
99 P A -1.2726
100 E A -1.9894
101 D A 0.0000
102 T A -0.0919
103 A A 0.0000
104 V A 0.4488
105 Y A 0.0000
106 Y A 0.0064
107 C A 0.0000
108 N A -0.5669
109 A A 0.0000
110 K A -1.7681
111 S A 0.0000
112 I A 0.0335
113 T A -0.4078
114 T A -0.4579
115 G A -0.3460
116 Q A 0.0699
117 I A 1.8019
118 M A 1.2680
119 E A -0.7598
120 M A -0.9445
121 D A -2.1748
122 S A -1.3152
123 W A -0.5408
124 G A -0.5575
125 K A -1.4720
126 G A 0.0000
127 T A 0.4307
128 L A 1.7343
129 V A 0.0000
130 T A 0.8327
131 V A 0.0000
132 F A 0.9997
133 S A -0.0725
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 -0.595 3.7594 View CSV PDB
4.5 -0.6406 3.7594 View CSV PDB
5.0 -0.6912 3.7594 View CSV PDB
5.5 -0.7382 3.7594 View CSV PDB
6.0 -0.7733 3.7594 View CSV PDB
6.5 -0.7914 3.7594 View CSV PDB
7.0 -0.7933 3.7594 View CSV PDB
7.5 -0.7833 3.7594 View CSV PDB
8.0 -0.7649 3.7594 View CSV PDB
8.5 -0.739 3.7594 View CSV PDB
9.0 -0.7062 3.7594 View CSV PDB