Project name: 111

Status: done

Started: 2026-08-14 03:43:30
Chain sequence(s) H: QVQLVESGGGLVQPGGSLRLSCAASGGDFSQYSLGWFRQAPGQGLEAVAAISADGSTTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAGLDTGSTFVFSYWGQGTLVTVS
input PDB
Selected Chain(s) H
Distance of aggregation 10 Å
FoldX usage No
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with H chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/95c09a0f2e75951/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)
Show buried residues
Minimal score value
-2.6459
Maximal score value
2.2389
Average score
-0.54
Total score value
-64.8004
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 H -1.9904
2 V H 0.0000
3 Q H -1.2487
4 L H 0.0000
5 V H 1.2709
6 E H 0.0000
7 S H -0.1182
8 G H -0.7266
9 G H 0.1545
10 G H 0.7165
11 L H 1.4284
12 V H -0.0720
13 Q H -1.4022
14 P H -1.7659
15 G H -1.5344
16 G H -1.0432
17 S H -1.2572
18 L H -0.8587
19 R H -2.0606
20 L H 0.0000
21 S H -0.3322
22 C H 0.0000
23 A H 0.0363
24 A H -0.7830
25 S H -1.3574
26 G H -1.8870
27 G H -2.3343
28 D H -2.6459
29 F H -1.9407
30 S H -2.0848
31 Q H -1.8413
32 Y H -0.4658
33 S H 0.0000
34 L H 0.0000
35 G H 0.0000
36 W H 0.0000
37 F H 0.3412
38 R H 0.0000
39 Q H -0.6197
40 A H -0.9977
41 P H -1.0055
42 G H -1.2848
43 Q H -1.8013
44 G H -1.1063
45 L H -0.0829
46 E H -0.6746
47 A H -0.0787
48 V H 0.0000
49 A H 0.0000
50 A H 0.0000
51 I H 0.0000
52 S H 0.0000
53 A H -1.2926
54 D H -2.3257
55 G H -1.4266
56 S H -0.9079
57 T H -0.5305
58 T H 0.0154
59 Y H -0.1051
60 Y H -0.6973
61 A H -1.3228
62 D H -2.3856
63 S H -1.7100
64 V H 0.0000
65 K H -2.4567
66 G H -1.6221
67 R H 0.0000
68 F H 0.0000
69 T H -0.8080
70 I H 0.0000
71 S H -0.5255
72 R H -1.3600
73 D H -2.0781
74 N H -2.3154
75 S H -1.6377
76 K H -2.4279
77 N H -2.0443
78 T H -0.9957
79 L H 0.0000
80 Y H -0.6434
81 L H 0.0000
82 Q H -1.2571
83 M H 0.0000
84 N H -1.4137
85 S H -1.2607
86 L H 0.0000
87 R H -2.6304
88 A H -1.8950
89 E H -2.3545
90 D H 0.0000
91 T H -0.4743
92 A H 0.0000
93 V H 0.9301
94 Y H 0.0000
95 Y H 0.6045
96 C H 0.0000
97 A H 0.0000
98 A H 0.0000
99 G H 0.0000
100 L H 1.5712
101 D H 0.1428
102 T H -0.0248
103 G H -0.4799
104 S H -0.4006
105 T H 0.2232
106 F H 1.1086
107 V H 2.2389
108 F H 1.6756
109 S H 1.0038
110 Y H 0.6317
111 W H 0.6381
112 G H 0.1124
113 Q H -0.5809
114 G H 0.2670
115 T H 0.7035
116 L H 1.6413
117 V H 0.0000
118 T H 0.3500
119 V H 0.0000
120 S H -0.8135
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 -0.2772 2.5067 View CSV PDB
4.5 -0.3289 2.4574 View CSV PDB
5.0 -0.3849 2.4033 View CSV PDB
5.5 -0.4387 2.3476 View CSV PDB
6.0 -0.4846 2.2913 View CSV PDB
6.5 -0.5194 2.2349 View CSV PDB
7.0 -0.5446 2.1789 View CSV PDB
7.5 -0.5627 2.1322 View CSV PDB
8.0 -0.5739 2.1322 View CSV PDB
8.5 -0.5763 2.1322 View CSV PDB
9.0 -0.5687 2.1322 View CSV PDB