Project name: c9121c17b8e5d8f

Status: done

Started: 2025-12-30 04:54:13
Chain sequence(s) A: VVLAALLQGVLAQVQLVESGGGLVQPGGSLRLSCSASGFTWKYFDIGWFRQVPGKEREGLACLSNSGGSMYYADSVKGRFTISRDDAKDTMYLQMNTLKPDDTAVYYCARADSGWGCFANRVPSPQEYDHWGQGTQVTVSS
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                                          (00:01:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c9121c17b8e5d8f/tmp/folded.pdb                (00:01:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:31)
Show buried residues
Minimal score value
-3.2941
Maximal score value
3.4071
Average score
-0.4769
Total score value
-67.2413
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 3.0530
2 V A 3.4071
3 L A 3.1297
4 A A 2.1962
5 A A 1.7795
6 L A 2.1257
7 L A 1.8804
8 Q A 0.5550
9 G A 1.0314
10 V A 2.0563
11 L A 1.8171
12 A A 0.5565
13 Q A -0.6157
14 V A -0.5705
15 Q A -1.1057
16 L A 0.0000
17 V A 0.5807
18 E A 0.0000
19 S A -0.6724
20 G A -1.1550
21 G A -0.8005
22 G A -0.0731
23 L A 0.9513
24 V A 0.0000
25 Q A -1.4261
26 P A -1.6628
27 G A -1.4227
28 G A -0.9851
29 S A -1.3135
30 L A -1.0148
31 R A -2.0540
32 L A 0.0000
33 S A -0.4950
34 C A 0.0000
35 S A -0.5405
36 A A -0.5850
37 S A -0.7221
38 G A -0.4677
39 F A -0.2013
40 T A -0.3552
41 W A 0.0000
42 K A -1.1939
43 Y A 0.3911
44 F A 0.0362
45 D 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 -1.5617
52 V A -1.4655
53 P A -1.1793
54 G A -1.8020
55 K A -3.1133
56 E A -3.2941
57 R A -2.3262
58 E A -1.9209
59 G A 0.0000
60 L A 0.0000
61 A A 0.0000
62 C A 0.0000
63 L A 0.0000
64 S A 0.0000
65 N A -0.4774
66 S A -0.7542
67 G A -0.8084
68 G A -0.6673
69 S A -0.0923
70 M A 0.4464
71 Y A 0.0292
72 Y A -0.8201
73 A A 0.0000
74 D A -2.4049
75 S A -1.7653
76 V A 0.0000
77 K A -2.6271
78 G A -1.8033
79 R A -1.5992
80 F A 0.0000
81 T A -0.7694
82 I A 0.0000
83 S A -0.5764
84 R A -1.6893
85 D A -2.3405
86 D A -3.0293
87 A A -1.9962
88 K A -2.8211
89 D A -2.5659
90 T A 0.0000
91 M A 0.0000
92 Y A -0.6734
93 L A 0.0000
94 Q A -1.2180
95 M A 0.0000
96 N A -1.4991
97 T A -1.2195
98 L A 0.0000
99 K A -2.3676
100 P A -1.9948
101 D A -2.2896
102 D A 0.0000
103 T A -0.8502
104 A A 0.0000
105 V A -0.3011
106 Y A 0.0000
107 Y A -0.1724
108 C A 0.0000
109 A A 0.0000
110 R A 0.0000
111 A A 0.0000
112 D A -1.8599
113 S A -0.7955
114 G A 0.3069
115 W A 1.2808
116 G A 0.0000
117 C A 0.0000
118 F A 1.8376
119 A A 0.3491
120 N A -0.8353
121 R A -0.4925
122 V A 0.0867
123 P A 0.0000
124 S A -0.7917
125 P A -1.4623
126 Q A -1.7638
127 E A -1.5570
128 Y A 0.0000
129 D A -2.6456
130 H A -1.4645
131 W A -0.5024
132 G A -0.3006
133 Q A -0.9134
134 G A 0.0000
135 T A -0.7153
136 Q A -0.9491
137 V A 0.0000
138 T A -0.3845
139 V A 0.0000
140 S A -0.8534
141 S A -0.5495
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 -0.1932 4.8306 View CSV PDB
4.5 -0.2451 4.8306 View CSV PDB
5.0 -0.3031 4.8306 View CSV PDB
5.5 -0.3581 4.8306 View CSV PDB
6.0 -0.402 4.8306 View CSV PDB
6.5 -0.4305 4.8306 View CSV PDB
7.0 -0.4456 4.8306 View CSV PDB
7.5 -0.4519 4.8306 View CSV PDB
8.0 -0.4516 4.8306 View CSV PDB
8.5 -0.4429 4.8306 View CSV PDB
9.0 -0.4231 4.8305 View CSV PDB