Project name: 90738f6886ebb46

Status: done

Started: 2025-12-30 05:27:39
Chain sequence(s) A: VVLAALLPGVQAQLHLVESGGGSVQPGESLTLSCEDPQYTLARYRVGWFRQAPGKEREGVACISSSDNRNIVDSVKGRFTIFRDTAKGAVNLQMIDLKAEDTGVYYCAAASSSWSDEVLCTPQTYDYWGQGTQVTVPS
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                                          (00:01:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/90738f6886ebb46/tmp/folded.pdb                (00:01:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:50)
Show buried residues
Minimal score value
-3.6355
Maximal score value
3.4083
Average score
-0.7521
Total score value
-103.7831
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 3.0603
2 V A 3.4083
3 L A 3.1383
4 A A 2.1906
5 A A 1.9082
6 L A 2.4068
7 L A 2.3432
8 P A 0.9932
9 G A 0.6142
10 V A 0.9542
11 Q A -0.8199
12 A A -0.8292
13 Q A -1.4215
14 L A -1.2246
15 H A -1.3294
16 L A 0.0000
17 V A -0.1135
18 E A -0.6641
19 S A -0.6352
20 G A -0.7141
21 G A -0.8965
22 G A -0.7647
23 S A -0.7489
24 V A -1.0237
25 Q A -1.9945
26 P A -1.9783
27 G A -1.8248
28 E A -1.7420
29 S A -0.9295
30 L A -0.2715
31 T A -0.2712
32 L A 0.0000
33 S A -0.6511
34 C A 0.0000
35 E A -1.3025
36 D A 0.0000
37 P A -1.0627
38 Q A -1.3000
39 Y A -0.4202
40 T A -0.7294
41 L A 0.0000
42 A A -1.0775
43 R A -1.7915
44 Y A -0.7905
45 R A -1.3161
46 V A 0.0000
47 G A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A -1.7656
51 Q A -2.4058
52 A A -2.1770
53 P A -1.5981
54 G A -1.9140
55 K A -3.4223
56 E A -3.6355
57 R A -2.9046
58 E A -2.8908
59 G A 0.0000
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 S A -1.8571
66 S A -2.1030
67 D A -3.0236
68 N A -3.4417
69 R A -3.1683
70 N A -2.0402
71 I A -1.2639
72 V A -1.4126
73 D A -2.4506
74 S A -1.5178
75 V A 0.0000
76 K A -2.6508
77 G A -1.6940
78 R A -1.4180
79 F A 0.0000
80 T A -0.6527
81 I A 0.0000
82 F A -0.3713
83 R A -0.6633
84 D A -0.9214
85 T A -0.7316
86 A A -0.9382
87 K A -2.0422
88 G A -1.2742
89 A A 0.0000
90 V A 0.0000
91 N A -0.4141
92 L A 0.0000
93 Q A -0.3092
94 M A 0.0000
95 I A -0.5139
96 D A -1.8096
97 L A 0.0000
98 K A -2.1855
99 A A -1.6524
100 E A -2.1998
101 D A 0.0000
102 T A -1.1285
103 G A 0.0000
104 V A -0.6816
105 Y A 0.0000
106 Y A -0.5567
107 C A 0.0000
108 A A 0.0000
109 A A 0.0000
110 A A 0.0000
111 S A -0.8197
112 S A -0.5056
113 S A -0.6860
114 W A 0.2859
115 S A -1.1657
116 D A -3.1292
117 E A -2.8720
118 V A 0.0000
119 L A -0.3879
120 C A -0.4759
121 T A -0.5583
122 P A -1.1809
123 Q A -1.4485
124 T A -0.9058
125 Y A 0.0000
126 D A -1.8195
127 Y A -0.7414
128 W A -0.2623
129 G A -0.4905
130 Q A -1.0941
131 G A -0.8049
132 T A -0.9408
133 Q A -1.4027
134 V A 0.0000
135 T A -1.0006
136 V A 0.0000
137 P A -1.0278
138 S A -0.9261
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 -0.4274 4.1569 View CSV PDB
4.5 -0.4999 4.1569 View CSV PDB
5.0 -0.5873 4.1569 View CSV PDB
5.5 -0.6765 4.1569 View CSV PDB
6.0 -0.7545 4.1569 View CSV PDB
6.5 -0.8113 4.1569 View CSV PDB
7.0 -0.8454 4.1569 View CSV PDB
7.5 -0.8634 4.1569 View CSV PDB
8.0 -0.8714 4.1569 View CSV PDB
8.5 -0.8699 4.1569 View CSV PDB
9.0 -0.8566 4.1569 View CSV PDB