Project name: d9d0f7d61462b3b

Status: done

Started: 2025-12-12 07:35:03
Chain sequence(s) H: EVQLVESGGGLVQPGRSLRLSCAASGFTFDDYAMHWVRQAPGKGLEWVSAITWNSGHIDYADSVEGRFTISRDNAKNSLYLDMNSLRAEDTAVYYCAKVSYLSTASSLDYWGQGTLVTVSS
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d9d0f7d61462b3b/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:37)
Show buried residues
Minimal score value
-2.6792
Maximal score value
1.3421
Average score
-0.5408
Total score value
-65.4308
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 E H -2.1391
2 V H -1.0384
3 Q H -1.0253
4 L H 0.0000
5 V H 1.1676
6 E H 0.2872
7 S H -0.3633
8 G H -0.9456
9 G H -0.1130
10 G H 0.6451
11 L H 1.3421
12 V H 0.0000
13 Q H -1.4366
14 P H -1.6561
15 G H -2.1079
16 R H -2.6792
17 S H -2.0636
18 L H -1.3626
19 R H -2.1894
20 L H 0.0000
21 S H -0.4392
22 C H 0.0000
23 A H -0.0712
24 A H 0.0000
25 S H -0.9904
26 G H -1.3222
27 F H -0.7980
28 T H -0.7976
29 F H 0.0000
30 D H -1.7619
31 D H -1.1962
32 Y H -0.0371
33 A H 0.0000
34 M H 0.0000
35 H H 0.1532
36 W H 0.0000
37 V H 0.0000
38 R H 0.0000
39 Q H -0.0719
40 A H -0.7813
41 P H -0.6842
42 G H -1.1797
43 K H -1.5629
44 G H -0.6367
45 L H 0.8320
46 E H 0.2086
47 W H 0.4117
48 V H 0.0000
49 S H 0.0000
50 A H 0.0000
51 I H 0.0000
52 T H -0.5617
53 W H -0.6633
54 N H -1.7445
55 S H -1.0063
56 G H -1.0445
57 H H -0.9806
58 I H -0.3071
59 D H -0.9552
60 Y H -1.0037
61 A H 0.0000
62 D H -2.1530
63 S H -1.3332
64 V H -1.4518
65 E H -2.3830
66 G H -1.4917
67 R H -1.2487
68 F H 0.0000
69 T H -0.8995
70 I H 0.0000
71 S H -0.2805
72 R H -1.0430
73 D H -1.6345
74 N H -1.9093
75 A H -1.4170
76 K H -2.2136
77 N H -1.8359
78 S H 0.0000
79 L H 0.0000
80 Y H -0.6319
81 L H 0.0000
82 D H -1.4671
83 M H 0.0000
84 N H -1.8178
85 S H -1.6857
86 L H 0.0000
87 R H -2.2946
88 A H -1.5411
89 E H -2.1512
90 D H 0.0000
91 T H -0.4984
92 A H 0.0000
93 V H 0.6830
94 Y H 0.0000
95 Y H 0.5137
96 C H 0.0000
97 A H 0.0000
98 K H 0.0000
99 V H 0.0000
100 S H 0.1378
101 Y H 1.1926
102 L H 1.0160
103 S H 0.5010
104 T H 0.2945
105 A H 0.2472
106 S H 0.1509
107 S H -0.2650
108 L H -0.3070
109 D H -1.2543
110 Y H -0.4597
111 W H 0.0114
112 G H 0.0000
113 Q H -0.7256
114 G H -0.0521
115 T H 0.3140
116 L H 1.0226
117 V H 0.0000
118 T H 0.3081
119 V H 0.0000
120 S H -0.3257
121 S H -0.3817
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 -0.3093 1.7792 View CSV PDB
4.5 -0.3645 1.7792 View CSV PDB
5.0 -0.4338 1.7792 View CSV PDB
5.5 -0.5068 1.7792 View CSV PDB
6.0 -0.5743 1.7792 View CSV PDB
6.5 -0.6286 1.7792 View CSV PDB
7.0 -0.6683 1.7792 View CSV PDB
7.5 -0.6987 1.7792 View CSV PDB
8.0 -0.725 1.7792 View CSV PDB
8.5 -0.7469 1.7991 View CSV PDB
9.0 -0.7608 1.9182 View CSV PDB