Project name: be89f184cb7a9a

Status: done

Started: 2026-03-12 01:54:32
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGFTFSSYAMGWFRQAPGKGRELVASISNSNSGPTYYADSVKGRFTISRDNAKRMVYLQMNSLRAEDTAVYYCAAGSSGGTTSDFDYWGQGTQVTVSS
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                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/be89f184cb7a9a/tmp/folded.pdb                 (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:01)
Show buried residues
Minimal score value
-2.8568
Maximal score value
1.0166
Average score
-0.7658
Total score value
-93.4283
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 E A -2.0470
2 V A -1.0965
3 Q A -1.1509
4 L A 0.0000
5 V A 1.0166
6 E A 0.0000
7 S A -0.3999
8 G A -1.1151
9 G A -0.6918
10 G A 0.0334
11 L A 1.0075
12 V A -0.0924
13 Q A -1.4151
14 P A -1.7224
15 G A -1.4861
16 G A -0.9437
17 S A -1.1841
18 L A -0.7690
19 R A -1.8416
20 L A 0.0000
21 S A -0.2719
22 C A 0.0000
23 A A -0.0711
24 A A 0.0000
25 S A -0.8150
26 G A -1.1843
27 F A -0.5330
28 T A -0.2097
29 F A 0.0000
30 S A -0.8893
31 S A -0.5338
32 Y A -0.5588
33 A A -0.6553
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -2.0415
40 A A -1.8103
41 P A -1.2465
42 G A -1.7316
43 K A -2.8568
44 G A -2.6002
45 R A -2.8247
46 E A -2.4256
47 L A -0.7176
48 V A 0.0000
49 A A 0.0000
50 S A 0.1226
51 I A 0.0000
52 S A -0.9408
53 N A -1.4730
54 S A -1.4438
55 N A -1.9130
56 S A -1.1704
57 G A -0.9567
58 P A -0.4831
59 T A 0.2315
60 Y A 0.4412
61 Y A -0.4035
62 A A -1.2406
63 D A -2.3059
64 S A -1.7050
65 V A 0.0000
66 K A -2.3800
67 G A -1.6137
68 R A 0.0000
69 F A 0.0000
70 T A -0.6986
71 I A 0.0000
72 S A -0.5928
73 R A 0.0000
74 D A -1.7770
75 N A -1.7333
76 A A -1.3805
77 K A -2.1725
78 R A -1.6442
79 M A -0.7604
80 V A 0.0000
81 Y A -0.4787
82 L A 0.0000
83 Q A -1.2640
84 M A 0.0000
85 N A -1.3016
86 S A -1.2414
87 L A 0.0000
88 R A -2.6271
89 A A -1.9182
90 E A -2.3641
91 D A 0.0000
92 T A -0.8994
93 A A 0.0000
94 V A -0.5360
95 Y A 0.0000
96 Y A -0.3080
97 C A 0.0000
98 A A 0.0000
99 A A 0.0000
100 G A 0.0000
101 S A -0.9751
102 S A -1.0941
103 G A -1.0338
104 G A -0.8550
105 T A -0.6505
106 T A -1.0758
107 S A -0.9624
108 D A -1.3647
109 F A 0.0000
110 D A -1.7365
111 Y A -0.5057
112 W A -0.0783
113 G A -0.0643
114 Q A -0.8336
115 G A 0.0000
116 T A -0.6459
117 Q A -0.9550
118 V A 0.0000
119 T A -0.3303
120 V A 0.0000
121 S A -0.8765
122 S A -0.5837
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 -0.6925 1.4923 View CSV PDB
4.5 -0.7296 1.4923 View CSV PDB
5.0 -0.7751 1.4923 View CSV PDB
5.5 -0.8215 1.4923 View CSV PDB
6.0 -0.8613 1.4923 View CSV PDB
6.5 -0.8878 1.4923 View CSV PDB
7.0 -0.8994 1.4923 View CSV PDB
7.5 -0.8999 1.4923 View CSV PDB
8.0 -0.8936 1.4923 View CSV PDB
8.5 -0.8817 1.4923 View CSV PDB
9.0 -0.8635 1.4923 View CSV PDB