Project name: ed0dc747d537b79

Status: done

Started: 2025-12-30 05:39:18
Chain sequence(s) A: VVLAALLQGVQAQLQLVESGGGLVRPGGSLILTCATLEDTLDDYAIGWFRQAPGKEREGVACISRSGGTTKYADSVKGRFTVSRHNAAIRAYLQLNGLRPADTATYYCAAVTSMADCFLRSAQYPYWGQGTQVTVSS
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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ed0dc747d537b79/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:09)
Show buried residues
Minimal score value
-3.4835
Maximal score value
3.4061
Average score
-0.534
Total score value
-73.1642
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 3.0495
2 V A 3.4061
3 L A 3.1211
4 A A 2.1808
5 A A 1.7684
6 L A 2.1334
7 L A 1.8981
8 Q A 0.1625
9 G A 0.2466
10 V A 0.7560
11 Q A -0.9223
12 A A -0.8348
13 Q A -1.6471
14 L A 0.0000
15 Q A -1.1613
16 L A 0.0000
17 V A 0.4253
18 E A 0.0000
19 S A -0.2517
20 G A -0.2823
21 G A -0.2578
22 G A 0.1256
23 L A 0.8851
24 V A -0.4766
25 R A -2.0964
26 P A -1.8699
27 G A -1.6725
28 G A -1.1969
29 S A -0.7288
30 L A 0.5557
31 I A 1.0907
32 L A 0.0000
33 T A 0.1616
34 C A 0.0000
35 A A 0.1186
36 T A 0.0000
37 L A 0.6092
38 E A -1.3338
39 D A -1.9459
40 T A -1.7588
41 L A 0.0000
42 D A -3.0781
43 D A -2.5862
44 Y A -1.3908
45 A A 0.0000
46 I A 0.0000
47 G A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A 0.0000
51 Q A -2.1336
52 A A -1.7171
53 P A -1.4370
54 G A -1.9258
55 K A -3.3101
56 E A -3.4835
57 R A -2.9235
58 E A -2.4803
59 G A -1.0293
60 V A 0.0000
61 A A 0.0000
62 C A 0.0000
63 I A 0.0000
64 S A 0.0000
65 R A -2.2293
66 S A -1.5294
67 G A -1.3661
68 G A -0.9319
69 T A -0.8046
70 T A -0.4602
71 K A -0.8029
72 Y A -0.8711
73 A A -1.3485
74 D A -2.4427
75 S A -1.4566
76 V A 0.0000
77 K A -2.5960
78 G A -1.6838
79 R A -1.2651
80 F A 0.0000
81 T A -0.5042
82 V A 0.0000
83 S A -0.6366
84 R A -1.3114
85 H A -1.5987
86 N A -1.7704
87 A A -0.8631
88 A A -0.7243
89 I A -0.9392
90 R A -1.1134
91 A A 0.0000
92 Y A 0.0774
93 L A 0.0000
94 Q A -0.0381
95 L A 0.0000
96 N A -0.9777
97 G A -1.4065
98 L A 0.0000
99 R A -2.3490
100 P A -1.4221
101 A A -0.6606
102 D A 0.0000
103 T A -0.4972
104 A A 0.0000
105 T A -0.8222
106 Y A 0.0000
107 Y A -0.3587
108 C A 0.0000
109 A A 0.0000
110 A A 0.0000
111 V A -0.1694
112 T A -0.6584
113 S A -0.2342
114 M A 0.3293
115 A A -0.1088
116 D A -0.6030
117 C A 0.0000
118 F A -0.2642
119 L A -0.6052
120 R A -1.9383
121 S A -1.2468
122 A A -0.6734
123 Q A -0.7415
124 Y A 0.0000
125 P A -0.0798
126 Y A -0.0584
127 W A 0.0454
128 G A -0.3605
129 Q A -1.0822
130 G A 0.0000
131 T A -0.8193
132 Q A -0.9895
133 V A 0.0000
134 T A -0.3069
135 V A 0.0000
136 S A -0.9083
137 S A -0.7487
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 -0.3379 3.7745 View CSV PDB
4.5 -0.3841 3.7745 View CSV PDB
5.0 -0.4367 3.7745 View CSV PDB
5.5 -0.4876 3.7745 View CSV PDB
6.0 -0.531 3.7745 View CSV PDB
6.5 -0.5643 3.7745 View CSV PDB
7.0 -0.5886 3.7745 View CSV PDB
7.5 -0.6069 3.7745 View CSV PDB
8.0 -0.6204 3.7745 View CSV PDB
8.5 -0.6276 3.7745 View CSV PDB
9.0 -0.6259 3.7745 View CSV PDB