Project name: X101.D00

Status: done

Started: 2026-03-30 01:10:55
Chain sequence(s) H: QVQLVESGGGLVQPGGSLRLSCAASGFDFSTYHMMWFRQAPGKERELVSIIYSGGGTYYAESVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCTTNQAYGDYVVYYQHGMDVWGQGTAVTVSS
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                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/28442730782e71c/tmp/folded.pdb                (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:03)
Show buried residues
Minimal score value
-3.3147
Maximal score value
1.8405
Average score
-0.5895
Total score value
-73.6882
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 -1.6028
2 V H 0.0000
3 Q H -1.2544
4 L H 0.0000
5 V H 1.0736
6 E H 0.2678
7 S H -0.4774
8 G H -1.0211
9 G H -0.3874
11 G H 0.4923
12 L H 1.2274
13 V H 0.0084
14 Q H -1.2939
15 P H -1.3462
16 G H -1.3591
17 G H -0.9127
18 S H -1.2046
19 L H -0.9061
20 R H -2.1082
21 L H 0.0000
22 S H -0.4049
23 C H 0.0000
24 A H -0.1703
25 A H 0.0000
26 S H -1.3644
27 G H -1.5939
28 F H -1.4435
29 D H -2.1014
30 F H 0.0000
35 S H -1.4545
36 T H -0.5464
37 Y H -0.3496
38 H H 0.0000
39 M H 0.0000
40 M H 0.0000
41 W H 0.0000
42 F H 0.0000
43 R H 0.0000
44 Q H -1.6681
45 A H -1.6853
46 P H -1.3337
47 G H -1.8928
48 K H -3.1901
49 E H -3.3147
50 R H -1.9111
51 E H -1.3371
52 L H 0.0000
53 V H 0.0000
54 S H 0.0000
55 I H 0.0000
56 I H 0.0000
57 Y H -0.1575
58 S H -0.5475
59 G H -0.6618
63 G H -0.5283
64 G H -0.1310
65 T H 0.3602
66 Y H 0.8397
67 Y H -0.1255
68 A H 0.0000
69 E H -2.4314
70 S H -1.8204
71 V H 0.0000
72 K H -2.5056
74 G H -1.7812
75 R H -1.5751
76 F H 0.0000
77 T H -0.7379
78 I H 0.0000
79 S H -0.4539
80 R H -1.1527
81 D H -1.7233
82 N H -2.3243
83 S H -1.8172
84 K H -2.5989
85 N H -2.3936
86 T H -1.1566
87 L H 0.0000
88 Y H -0.5370
89 L H 0.0000
90 Q H -1.2838
91 M H 0.0000
92 N H -1.4309
93 S H -1.1841
94 L H 0.0000
95 R H -2.2194
96 A H -1.6744
97 E H -2.2119
98 D H 0.0000
99 T H -0.5831
100 A H 0.0000
101 V H 0.2033
102 Y H 0.0000
103 Y H 0.0962
104 C H 0.0000
105 T H 0.0000
106 T H 0.0000
107 N H 0.0000
108 Q H -0.3893
109 A H 0.0892
110 Y H 0.6792
111 G H -0.4383
111A D H -1.1140
111B Y H 0.6056
111C V H 1.1565
112C V H 1.8388
112B Y H 1.8405
112A Y H 1.3743
112 Q H -0.5509
113 H H -0.9562
114 G H -0.4208
115 M H -0.3820
116 D H -0.9811
117 V H -0.3560
118 W H -0.0652
119 G H -0.1731
120 Q H -0.8897
121 G H -0.2407
122 T H -0.0980
123 A H 0.1598
124 V H 0.0000
125 T H 0.0343
126 V H 0.0000
127 S H -0.7757
128 S H -0.8203
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 -0.4901 2.1083 View CSV PDB
4.5 -0.5376 2.0591 View CSV PDB
5.0 -0.5922 2.0031 View CSV PDB
5.5 -0.6451 1.9446 View CSV PDB
6.0 -0.6865 1.933 View CSV PDB
6.5 -0.7093 1.933 View CSV PDB
7.0 -0.7144 1.933 View CSV PDB
7.5 -0.7085 1.933 View CSV PDB
8.0 -0.6954 1.933 View CSV PDB
8.5 -0.6758 1.933 View CSV PDB
9.0 -0.6505 1.933 View CSV PDB