Project name: 852f5a9b45ad1d1

Status: done

Started: 2026-06-11 06:37:15
Chain sequence(s) H: QVQLVESGGGSVQAGGSLRLSCVASVASGYSVSYRCMGWFRQAPGKEREGVALITGGGSTYYVDSAKGRFTVSRDNAKNTLYLQMNNLKPEDTAMYYCATTSFASRHCSDNFSSDFRYWGQGTQVTVSS
input PDB
Selected Chain(s) H
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 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]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/852f5a9b45ad1d1/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)
Show buried residues
Minimal score value
-3.2698
Maximal score value
1.431
Average score
-0.612
Total score value
-78.9469
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 -1.2893
2 V H 0.0000
3 Q H -0.5897
4 L H 0.0000
5 V H 1.4304
6 E H 0.4330
7 S H -0.3311
8 G H -1.0029
9 G H -0.8862
11 G H -0.6440
12 S H -0.5605
13 V H -0.7486
14 Q H -1.7658
15 A H -1.9890
16 G H -1.9066
17 G H -1.4589
18 S H -1.3771
19 L H -0.8757
20 R H -1.4178
21 L H 0.0000
22 S H 0.0380
23 C H 0.0000
24 V H 0.9450
25 A H 0.0000
26 S H 0.5191
27 V H 1.3149
28 A H 0.6064
29 S H 0.6031
30 G H 0.3482
31 Y H 1.2022
32 S H 0.8158
34 V H 0.2335
35 S H -0.4108
36 Y H 0.0000
37 R H 0.0000
38 C H 0.0000
39 M H 0.0000
40 G H 0.0000
41 W H 0.0000
42 F H 0.0000
43 R H 0.0000
44 Q H -1.7088
45 A H -1.7139
46 P H -1.3521
47 G H -1.9133
48 K H -3.1546
49 E H -3.2698
50 R H -2.2151
51 E H -1.4948
52 G H -0.3624
53 V H 0.0000
54 A H 0.0000
55 L H 0.0000
56 I H 0.0000
57 T H 0.0000
58 G H -1.2545
59 G H -1.7659
63 G H -1.4540
64 S H -0.8420
65 T H 0.0826
66 Y H 0.4608
67 Y H -0.1713
68 V H -0.5809
69 D H -2.0559
70 S H -1.6581
71 A H 0.0000
72 K H -2.0904
74 G H -1.7854
75 R H -1.7983
76 F H 0.0000
77 T H -0.5998
78 V H 0.0000
79 S H -0.4913
80 R H -1.0544
81 D H -1.6320
82 N H -2.2315
83 A H -1.5854
84 K H -2.1215
85 N H -1.0743
86 T H 0.0000
87 L H 0.0000
88 Y H -0.1574
89 L H 0.0000
90 Q H -0.9113
91 M H 0.0000
92 N H -1.8523
93 N H -2.4078
94 L H 0.0000
95 K H -2.9157
96 P H -2.0055
97 E H -2.4331
98 D H 0.0000
99 T H -1.0579
100 A H 0.0000
101 M H -0.3038
102 Y H 0.0000
103 Y H -0.0774
104 C H 0.0000
105 A H 0.0000
106 T H 0.0000
107 T H 0.0000
108 S H 0.3505
109 F H 1.4310
110 A H 0.1786
111 S H -0.9696
111A R H -2.3479
111B H H -2.1889
111C C H 0.0000
112D S H -0.9301
112C D H -1.2609
112B N H -0.1514
112A F H 1.1113
112 S H -0.0691
113 S H -0.3772
114 D H -0.3467
115 F H 0.0000
116 R H -1.1749
117 Y H -0.7542
118 W H -0.0234
119 G H 0.0560
120 Q H -0.8490
121 G H -0.4138
122 T H -0.5003
123 Q H -0.7501
124 V H 0.0000
125 T H -0.8593
126 V H 0.0000
127 S H -1.2180
128 S H -1.1146
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 -0.6326 3.1746 View CSV PDB
4.5 -0.6666 3.1633 View CSV PDB
5.0 -0.7019 3.152 View CSV PDB
5.5 -0.7318 3.1406 View CSV PDB
6.0 -0.7504 3.1293 View CSV PDB
6.5 -0.7542 3.1181 View CSV PDB
7.0 -0.7445 3.1075 View CSV PDB
7.5 -0.7257 3.0982 View CSV PDB
8.0 -0.7006 3.0916 View CSV PDB
8.5 -0.6693 3.0881 View CSV PDB
9.0 -0.6325 3.0866 View CSV PDB