Project name: 41e771e24d18830

Status: done

Started: 2026-07-08 12:28:27
Chain sequence(s) A: QVQLQESGGGLVQPGGSLRLSCAASGFTLDDYAMSWFRQVPGKEREIVAAISGTGGRTFYADSMKGRFTISRDNAKNTVILQMNSLKPGDTAVYYCAAGREYYEGTYYTAQEEYDVWGQGTQVTVSSAAAYPYDVPDYGSHHHHHH
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                                          (00:01:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/41e771e24d18830/tmp/folded.pdb                (00:01:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)
Show buried residues
Minimal score value
-3.2543
Maximal score value
1.4251
Average score
-0.839
Total score value
-122.4909
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 Q A -1.2870
2 V A -0.5237
3 Q A -1.4521
4 L A 0.0000
5 Q A -1.3515
6 E A 0.0000
7 S A -0.9569
8 G A -0.9625
9 G A -0.6615
10 G A -0.0854
11 L A 0.6437
12 V A -0.4750
13 Q A -1.5497
14 P A -1.7385
15 G A -1.6319
16 G A -1.2241
17 S A -1.5312
18 L A -1.1419
19 R A -2.1616
20 L A 0.0000
21 S A -0.6955
22 C A 0.0000
23 A A -0.9005
24 A A 0.0000
25 S A -1.1128
26 G A -0.8770
27 F A -0.6279
28 T A -0.8918
29 L A 0.0000
30 D A -2.7547
31 D A -1.8701
32 Y A -1.0567
33 A A 0.0000
34 M A 0.0000
35 S A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -1.4246
40 V A -1.1945
41 P A -1.2178
42 G A -1.8051
43 K A -3.0887
44 E A -3.2543
45 R A -2.3083
46 E A -1.7316
47 I A -0.2622
48 V A 0.0000
49 A A 0.0000
50 A A 0.0000
51 I A 0.0000
52 S A 0.0000
53 G A 0.0000
54 T A -1.7024
55 G A -1.4264
56 G A -1.7366
57 R A -2.2107
58 T A -0.7561
59 F A -0.1630
60 Y A -0.6580
61 A A -1.2107
62 D A -2.4460
63 S A -1.6454
64 M A 0.0000
65 K A -2.5771
66 G A -1.8893
67 R A -1.8171
68 F A 0.0000
69 T A -0.8596
70 I A 0.0000
71 S A -0.4102
72 R A -1.1112
73 D A -1.6901
74 N A -2.0496
75 A A -1.5165
76 K A -2.2163
77 N A -1.8879
78 T A -1.1325
79 V A 0.0000
80 I A -0.3557
81 L A 0.0000
82 Q A -1.2894
83 M A 0.0000
84 N A -2.1663
85 S A -1.6346
86 L A 0.0000
87 K A -2.5066
88 P A -1.5807
89 G A -1.1173
90 D A 0.0000
91 T A -0.4599
92 A A 0.0000
93 V A -0.0804
94 Y A 0.0000
95 Y A -0.2385
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 R A -1.2940
101 E A 0.0000
102 Y A 1.1276
103 Y A 0.8383
104 E A -1.4857
105 G A -1.1680
106 T A -0.3618
107 Y A -0.1631
108 Y A -0.3157
109 T A -0.3770
110 A A -1.1275
111 Q A -2.1025
112 E A -2.9447
113 E A -2.6812
114 Y A 0.0000
115 D A -2.5195
116 V A -0.8648
117 W A -0.5769
118 G A -0.8296
119 Q A -1.2674
120 G A 0.0000
121 T A -0.3757
122 Q A 0.2032
123 V A 0.0000
124 T A -0.0508
125 V A 0.0000
126 S A -0.6864
127 S A -0.6051
128 A A 0.0807
129 A A 0.3317
130 A A 0.8965
131 Y A 1.4251
132 P A 0.7781
133 Y A 1.1176
134 D A -0.5610
135 V A 0.8198
136 P A -0.1750
137 D A -1.1874
138 Y A 0.1087
139 G A -1.0306
140 S A -1.3331
141 H A -1.9696
142 H A -2.5821
143 H A -2.7543
144 H A -2.7540
145 H A -2.4288
146 H A -1.9379
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 -0.6565 3.7699 View CSV PDB
4.5 -0.7172 3.6839 View CSV PDB
5.0 -0.7883 3.5716 View CSV PDB
5.5 -0.8538 3.4467 View CSV PDB
6.0 -0.8993 3.3172 View CSV PDB
6.5 -0.9212 3.1863 View CSV PDB
7.0 -0.9288 3.0551 View CSV PDB
7.5 -0.933 2.9473 View CSV PDB
8.0 -0.9369 2.8867 View CSV PDB
8.5 -0.9372 2.8278 View CSV PDB
9.0 -0.9295 2.7723 View CSV PDB