Project name: 3fd196bb0d1ecfd

Status: done

Started: 2026-01-30 19:38:09
Chain sequence(s) H: EVQLLESGGGLVQPGGSLRLSCAASGFTFSDYAIAWFRQAPGKGREGVAAISRSGDTTYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAFHYDHSASSSDYWGQGTLVTVSS
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                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3fd196bb0d1ecfd/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)
Show buried residues
Minimal score value
-2.6944
Maximal score value
1.7814
Average score
-0.6889
Total score value
-83.3572
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 -1.9916
2 V H -1.1501
3 Q H -0.9737
4 L H 0.0000
5 L H 0.9343
6 E H 0.0000
7 S H -0.0714
8 G H -0.6080
9 G H 0.2173
11 G H 0.8335
12 L H 1.4223
13 V H -0.0091
14 Q H -1.3499
15 P H -1.6163
16 G H -1.3846
17 G H -0.9662
18 S H -1.0339
19 L H -0.4802
20 R H -1.3118
21 L H 0.0000
22 S H -0.2028
23 C H 0.0000
24 A H -0.1371
25 A H 0.0000
26 S H -0.9509
27 G H -1.1469
28 F H -0.4841
29 T H -0.6074
30 F H 0.0000
35 S H -1.4546
36 D H -1.2733
37 Y H -0.8503
38 A H -1.0850
39 I H 0.0000
40 A H 0.4070
41 W H 0.0000
42 F H -0.0028
43 R H 0.0000
44 Q H -1.2231
45 A H -1.3223
46 P H -1.1859
47 G H -1.6806
48 K H -2.6627
49 G H -2.2378
50 R H -2.1178
51 E H -1.4490
52 G H -0.5496
53 V H 0.0000
54 A H 0.0000
55 A H 0.5197
56 I H 0.0000
57 S H -1.6621
58 R H -2.6944
59 S H -1.9211
62 G H -1.8158
63 D H -2.2118
64 T H -0.9510
65 T H -0.0043
66 Y H 0.9536
67 Y H -0.2497
68 A H -1.0930
69 D H -2.3444
70 S H -1.7730
71 V H 0.0000
72 K H -2.4079
74 G H -1.7084
75 R H -1.4194
76 F H 0.0000
77 T H -0.5087
78 I H 0.0000
79 S H -0.5469
80 R H -1.2197
81 D H -1.6590
82 N H -2.1821
83 S H -1.7320
84 K H -2.4849
85 N H -1.9453
86 T H -1.0529
87 L H 0.0000
88 Y H -0.3110
89 L H 0.0000
90 Q H -0.7682
91 M H 0.0000
92 N H -1.1950
93 S H -1.2201
94 L H 0.0000
95 R H -2.2329
96 A H -1.6710
97 E H -2.2165
98 D H 0.0000
99 T H -0.3342
100 A H 0.0000
101 V H 0.8263
102 Y H 0.0000
103 Y H 0.3249
104 C H 0.0000
105 A H 0.0000
106 A H 0.0000
107 F H -0.4485
108 H H -0.8784
109 Y H -0.0182
110 D H -1.9375
111 H H -1.7080
112A S H -1.0010
112 A H -0.5011
113 S H -0.3260
114 S H -0.5564
115 S H -0.6234
116 D H -1.5030
117 Y H -0.2779
118 W H 0.1491
119 G H 0.0001
120 Q H -0.8389
121 G H 0.2085
122 T H 0.6675
123 L H 1.7814
124 V H 0.0000
125 T H 0.3956
126 V H 0.0000
127 S H -0.6665
128 S H -0.6060
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 -0.6649 2.2193 View CSV PDB
4.5 -0.7128 2.2193 View CSV PDB
5.0 -0.767 2.2193 View CSV PDB
5.5 -0.8198 2.2193 View CSV PDB
6.0 -0.863 2.2193 View CSV PDB
6.5 -0.892 2.2193 View CSV PDB
7.0 -0.9104 2.2193 View CSV PDB
7.5 -0.9237 2.2193 View CSV PDB
8.0 -0.933 2.2193 View CSV PDB
8.5 -0.9356 2.2193 View CSV PDB
9.0 -0.9293 2.2193 View CSV PDB