Project name: b96ed2e41d0529c

Status: done

Started: 2026-08-14 08:35:46
Chain sequence(s) H: QVQLVESGGGLVQPGGSLRLSCAASGGDFSKYSLGWFRQAPGQGLEAVAAISADGSSTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAGSSSGDTTVFTHWGQGTLVTVS
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]                                                (00:00:01)
[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 H 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]       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/b96ed2e41d0529c/tmp/folded.pdb                (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:55)
Show buried residues
Minimal score value
-2.7082
Maximal score value
1.7502
Average score
-0.6582
Total score value
-78.9796
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 -2.0952
2 V H 0.0000
3 Q H -1.4086
4 L H 0.0000
5 V H 1.2382
6 E H 0.0000
7 S H -0.1415
8 G H -0.7416
9 G H 0.1415
10 G H 0.6873
11 L H 1.4144
12 V H -0.0825
13 Q H -1.4025
14 P H -1.7638
15 G H -1.5322
16 G H -1.0458
17 S H -1.2892
18 L H -0.8986
19 R H -2.1550
20 L H 0.0000
21 S H -0.3576
22 C H 0.0000
23 A H 0.0218
24 A H -0.8020
25 S H -1.3611
26 G H -1.9080
27 G H -2.4017
28 D H -2.7082
29 F H -2.1762
30 S H -2.2939
31 K H -2.5205
32 Y H -1.3050
33 S H 0.0000
34 L H 0.0000
35 G H 0.0000
36 W H 0.0000
37 F H 0.0000
38 R H 0.0000
39 Q H -0.5122
40 A H -0.9213
41 P H -0.9947
42 G H -1.2510
43 Q H -1.7175
44 G H -0.9340
45 L H 0.1847
46 E H -0.6127
47 A H -0.0818
48 V H 0.0000
49 A H 0.0000
50 A H 0.0000
51 I H 0.0000
52 S H -0.9735
53 A H -1.6044
54 D H -2.4456
55 G H -1.4811
56 S H -0.9868
57 S H -0.5808
58 T H 0.1075
59 Y H 0.2510
60 Y H -0.5148
61 A H -1.2769
62 D H -2.3598
63 S H -1.7244
64 V H 0.0000
65 K H -2.4203
66 G H -1.6300
67 R H 0.0000
68 F H 0.0000
69 T H -0.7818
70 I H 0.0000
71 S H -0.5287
72 R H -1.3681
73 D H -2.0793
74 N H -2.3653
75 S H -1.6364
76 K H -2.4209
77 N H -2.0298
78 T H -1.0076
79 L H 0.0000
80 Y H -0.6614
81 L H 0.0000
82 Q H -1.3074
83 M H 0.0000
84 N H -1.4344
85 S H -1.2600
86 L H 0.0000
87 R H -2.6303
88 A H -1.8773
89 E H -2.3508
90 D H 0.0000
91 T H -0.4658
92 A H 0.0000
93 V H 0.9223
94 Y H 0.0000
95 Y H 0.5136
96 C H 0.0000
97 A H 0.0000
98 A H 0.0000
99 G H 0.0000
100 S H -0.1209
101 S H -0.5538
102 S H -0.8088
103 G H -1.5635
104 D H -2.1526
105 T H -0.8219
106 T H 0.2422
107 V H 1.7268
108 F H 1.1672
109 T H 0.4419
110 H H -0.1065
111 W H 0.3002
112 G H -0.0174
113 Q H -0.7486
114 G H 0.2202
115 T H 0.6968
116 L H 1.7502
117 V H 0.0000
118 T H 0.3195
119 V H 0.0000
120 S H -0.8133
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 -0.546 2.205 View CSV PDB
4.5 -0.5982 2.205 View CSV PDB
5.0 -0.6544 2.205 View CSV PDB
5.5 -0.7074 2.205 View CSV PDB
6.0 -0.7499 2.205 View CSV PDB
6.5 -0.7778 2.205 View CSV PDB
7.0 -0.7926 2.205 View CSV PDB
7.5 -0.7983 2.205 View CSV PDB
8.0 -0.796 2.205 View CSV PDB
8.5 -0.7842 2.205 View CSV PDB
9.0 -0.7617 2.205 View CSV PDB