Project name: 4e698a0d2eda381

Status: done

Started: 2026-08-14 08:39:39
Chain sequence(s) H: QVQLVESGGGLVQPGGSLRLSCAASGGDFSTYSLGWFRQAPGQGLEAVAAISSDGSTTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAGRTSVGSAVYEYWGQGTLVTVS
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                                          (00:00:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4e698a0d2eda381/tmp/folded.pdb                (00:00:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:55)
Show buried residues
Minimal score value
-2.6516
Maximal score value
1.6274
Average score
-0.5705
Total score value
-68.4636
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 -2.0080
2 V H 0.0000
3 Q H -1.1764
4 L H 0.0000
5 V H 1.2626
6 E H 0.0000
7 S H -0.1453
8 G H -0.7442
9 G H 0.1370
10 G H 0.6884
11 L H 1.3953
12 V H -0.0975
13 Q H -1.4118
14 P H -1.7781
15 G H -1.5355
16 G H -1.0504
17 S H -1.1390
18 L H -0.9109
19 R H -2.1592
20 L H 0.0000
21 S H -0.3582
22 C H 0.0000
23 A H -0.0188
24 A H -0.8861
25 S H -1.4148
26 G H -1.9333
27 G H -2.2688
28 D H -2.4676
29 F H 0.0000
30 S H -1.7483
31 T H -1.3854
32 Y H -1.3580
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 -0.5457
40 A H -0.9274
41 P H -0.9950
42 G H -1.2507
43 Q H -1.7342
44 G H -0.9694
45 L H 0.1197
46 E H -0.6619
47 A H -0.0106
48 V H 0.0000
49 A H 0.0000
50 A H 0.4520
51 I H 0.0000
52 S H -0.7013
53 S H -1.4513
54 D H -2.2370
55 G H -1.4840
56 S H -0.9122
57 T H -0.2580
58 T H 0.5430
59 Y H 0.9348
60 Y H -0.1635
61 A H -1.1171
62 D H -2.2752
63 S H -1.7329
64 V H 0.0000
65 K H -2.3213
66 G H -1.6418
67 R H 0.0000
68 F H 0.0000
69 T H -0.7062
70 I H 0.0000
71 S H -0.7227
72 R H -1.4489
73 D H -2.1922
74 N H -2.4101
75 S H -1.7471
76 K H -2.5246
77 N H -2.2377
78 T H -1.1013
79 L H 0.0000
80 Y H -0.6631
81 L H 0.0000
82 Q H -1.3213
83 M H 0.0000
84 N H -1.4461
85 S H -1.2750
86 L H 0.0000
87 R H -2.6516
88 A H -1.8855
89 E H -2.3331
90 D H 0.0000
91 T H -0.4741
92 A H 0.0000
93 V H 0.9051
94 Y H 0.0000
95 Y H 0.5086
96 C H 0.0000
97 A H 0.0000
98 A H 0.0000
99 G H 0.0000
100 R H -1.4022
101 T H -0.2815
102 S H 0.3686
103 V H 1.1463
104 G H 0.4186
105 S H 0.2980
106 A H 0.4019
107 V H 0.9990
108 Y H 0.2397
109 E H -0.7383
110 Y H -0.4334
111 W H 0.2521
112 G H 0.0940
113 Q H -0.4696
114 G H 0.2172
115 T H 0.6923
116 L H 1.6274
117 V H 0.0000
118 T H 0.3197
119 V H 0.0000
120 S H -0.6332
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 -0.4863 2.1071 View CSV PDB
4.5 -0.5373 2.1071 View CSV PDB
5.0 -0.5929 2.1071 View CSV PDB
5.5 -0.6468 2.1071 View CSV PDB
6.0 -0.6922 2.1071 View CSV PDB
6.5 -0.725 2.1071 View CSV PDB
7.0 -0.7459 2.1071 View CSV PDB
7.5 -0.758 2.1071 View CSV PDB
8.0 -0.7623 2.1071 View CSV PDB
8.5 -0.7581 2.1071 View CSV PDB
9.0 -0.7454 2.107 View CSV PDB