Project name: 36b1efa6be5eedb

Status: done

Started: 2025-12-30 05:09:54
Chain sequence(s) A: VVLAALLQGVQAQVQLAESGGGLVQAGGSLKLSCVVSGRILSINAVGWFRQAPGKEREFVSTIGHSGITTSYADSVKGRFAISKDNNKNAMYLQMNLLKPEDTGIYYCAIRDGRGSSEYPANYDTWGQGIQVTVSS
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                                          (00:02:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/36b1efa6be5eedb/tmp/folded.pdb                (00:02:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)
Show buried residues
Minimal score value
-3.4692
Maximal score value
3.4085
Average score
-0.5249
Total score value
-71.3921
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 3.0566
2 V A 3.4085
3 L A 3.1346
4 A A 2.1942
5 A A 1.7756
6 L A 2.1344
7 L A 1.9070
8 Q A 0.1709
9 G A 0.2628
10 V A 0.7635
11 Q A -0.9754
12 A A -0.9998
13 Q A -1.7387
14 V A 0.0000
15 Q A -1.5702
16 L A 0.0000
17 A A -0.0723
18 E A -0.2123
19 S A -0.5627
20 G A -1.0777
21 G A -0.6612
22 G A 0.1555
23 L A 1.0379
24 V A 0.0034
25 Q A -0.9934
26 A A -0.9605
27 G A -0.4676
28 G A -0.2492
29 S A -0.6776
30 L A -0.7533
31 K A -1.9628
32 L A 0.0000
33 S A -0.2850
34 C A 0.0000
35 V A 0.7779
36 V A 0.0000
37 S A -0.3914
38 G A -0.9878
39 R A -0.0481
40 I A 1.5806
41 L A 0.0000
42 S A -0.0809
43 I A 0.4767
44 N A 0.0000
45 A A 0.0000
46 V 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 -1.9835
52 A A -1.9488
53 P A -1.3632
54 G A -1.9313
55 K A -3.3140
56 E A -3.4692
57 R A -2.5683
58 E A -2.0364
59 F A -1.0251
60 V A 0.0000
61 S A 0.0000
62 T A 0.0000
63 I A 0.0000
64 G A 0.0000
65 H A -0.5916
66 S A -0.2088
67 G A 0.3165
68 I A 1.6951
69 T A 0.6352
70 T A 0.2890
71 S A -0.7498
72 Y A -1.1717
73 A A -1.6895
74 D A -2.4972
75 S A -1.7985
76 V A 0.0000
77 K A -2.6309
78 G A -1.5445
79 R A -1.0510
80 F A 0.0000
81 A A -0.7841
82 I A 0.0000
83 S A -0.2227
84 K A -0.9202
85 D A -1.9255
86 N A -2.3653
87 N A -2.7035
88 K A -2.6905
89 N A -1.3457
90 A A 0.0000
91 M A 0.0000
92 Y A -0.2836
93 L A 0.0000
94 Q A -1.2609
95 M A 0.0000
96 N A -0.3735
97 L A 0.6658
98 L A 0.0000
99 K A -1.5008
100 P A -1.6796
101 E A -2.1819
102 D A 0.0000
103 T A -0.8408
104 G A 0.0000
105 I A -0.2872
106 Y A 0.0000
107 Y A -0.2931
108 C A 0.0000
109 A A 0.0000
110 I A 0.0000
111 R A -2.2213
112 D A -2.7616
113 G A -2.0015
114 R A -2.3660
115 G A -1.6407
116 S A -1.2398
117 S A -1.0634
118 E A -1.3841
119 Y A 0.0704
120 P A -0.6102
121 A A -0.5629
122 N A -1.5443
123 Y A 0.0000
124 D A -2.4226
125 T A -1.5416
126 W A -0.6926
127 G A -0.5456
128 Q A -1.1679
129 G A 0.0000
130 I A -0.5476
131 Q A -0.8304
132 V A 0.0000
133 T A -0.2743
134 V A 0.0000
135 S A -0.7329
136 S A -0.7928
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 -0.3566 3.7898 View CSV PDB
4.5 -0.4088 3.7898 View CSV PDB
5.0 -0.4681 3.7898 View CSV PDB
5.5 -0.5242 3.7898 View CSV PDB
6.0 -0.5664 3.7898 View CSV PDB
6.5 -0.5865 3.7898 View CSV PDB
7.0 -0.5847 3.7898 View CSV PDB
7.5 -0.5681 3.7898 View CSV PDB
8.0 -0.5422 3.7898 View CSV PDB
8.5 -0.5083 3.7898 View CSV PDB
9.0 -0.4678 3.7898 View CSV PDB