Project name: 5f90bc902d927f9

Status: done

Started: 2026-08-14 05:44:37
Chain sequence(s) H: QVQLVESGGGLVQPGGSLRLSCAASGADFSKYSLGWFRQAPGQGLEAVAAISADGSNTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAGLDDSSVWRFEYWGQGTLVTVS
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with H chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5f90bc902d927f9/tmp/folded.pdb                (00:00:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:58)
Show buried residues
Minimal score value
-2.6354
Maximal score value
1.7516
Average score
-0.7176
Total score value
-86.1061
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 -1.8087
2 V H 0.0000
3 Q H -1.1850
4 L H 0.0000
5 V H 1.2619
6 E H 0.0000
7 S H -0.1301
8 G H -0.7494
9 G H 0.1268
10 G H 0.6729
11 L H 1.3997
12 V H -0.0782
13 Q H -1.4088
14 P H -1.7738
15 G H -1.5316
16 G H -1.0527
17 S H -1.1341
18 L H -0.9048
19 R H -2.1538
20 L H 0.0000
21 S H -0.3577
22 C H 0.0000
23 A H 0.0363
24 A H -0.6835
25 S H -1.2111
26 G H -1.6076
27 A H -1.8224
28 D H -2.4138
29 F H -1.8374
30 S H -2.2433
31 K H -2.3174
32 Y H -1.3386
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 -0.5353
40 A H -0.9152
41 P H -0.9907
42 G H -1.2509
43 Q H -1.7276
44 G H -0.9573
45 L H 0.1565
46 E H -0.6223
47 A H -0.1348
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 -1.6868
54 D H -2.6258
55 G H -1.7867
56 S H -1.5104
57 N H -1.7309
58 T H -0.6277
59 Y H -0.4417
60 Y H -0.7534
61 A H -1.3753
62 D H -2.4180
63 S H -1.7332
64 V H 0.0000
65 K H -2.4894
66 G H -1.6268
67 R H 0.0000
68 F H 0.0000
69 T H -0.8371
70 I H 0.0000
71 S H -0.5337
72 R H -1.3716
73 D H -2.0956
74 N H -2.3747
75 S H -1.6421
76 K H -2.4266
77 N H -1.9805
78 T H -1.0132
79 L H 0.0000
80 Y H -0.6737
81 L H 0.0000
82 Q H -1.3024
83 M H 0.0000
84 N H -1.4361
85 S H -1.2735
86 L H 0.0000
87 R H -2.6354
88 A H -1.8821
89 E H -2.3523
90 D H 0.0000
91 T H -0.4731
92 A H 0.0000
93 V H 0.9259
94 Y H 0.0000
95 Y H 0.5317
96 C H 0.0000
97 A H 0.0000
98 A H 0.0000
99 G H 0.0000
100 L H -0.4876
101 D H -1.2959
102 D H -1.7602
103 S H -0.9107
104 S H -0.1498
105 V H 0.7904
106 W H -0.2990
107 R H -1.6875
108 F H -0.8204
109 E H -1.6024
110 Y H -0.7245
111 W H 0.1712
112 G H 0.1050
113 Q H -0.7380
114 G H 0.2314
115 T H 0.6987
116 L H 1.7516
117 V H 0.0000
118 T H 0.3199
119 V H 0.0000
120 S H -0.8223
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 -0.5675 2.2153 View CSV PDB
4.5 -0.6346 2.2153 View CSV PDB
5.0 -0.7093 2.2153 View CSV PDB
5.5 -0.7835 2.2153 View CSV PDB
6.0 -0.8484 2.2153 View CSV PDB
6.5 -0.8975 2.2153 View CSV PDB
7.0 -0.9299 2.2153 View CSV PDB
7.5 -0.9488 2.2153 View CSV PDB
8.0 -0.956 2.2153 View CSV PDB
8.5 -0.9501 2.2153 View CSV PDB
9.0 -0.9305 2.2153 View CSV PDB