Project name: 8efc8ddc7c12e38

Status: done

Started: 2026-01-30 19:31:31
Chain sequence(s) H: EVQLLESGGGLVQPGGSLRLSCAASGFTFSDYAMAWVRQAPGKEREWVAAISGGGRTYYANSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAAHTTHWTGSAADYWGQGTLVTVSS
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with H chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8efc8ddc7c12e38/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)
Show buried residues
Minimal score value
-3.4936
Maximal score value
1.7775
Average score
-0.6762
Total score value
-81.146
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 -1.9494
2 V H -1.1167
3 Q H -0.7838
4 L H 0.0000
5 L H 1.0101
6 E H 0.0000
7 S H -0.2412
8 G H -0.6880
9 G H 0.1839
11 G H 0.7273
12 L H 1.4873
13 V H 0.0333
14 Q H -1.3041
15 P H -1.6577
16 G H -1.2852
17 G H -0.9074
18 S H -1.0041
19 L H -0.5059
20 R H -1.3427
21 L H 0.0000
22 S H -0.2431
23 C H 0.0000
24 A H -0.1018
25 A H 0.0000
26 S H -0.8391
27 G H -1.1776
28 F H -0.7898
29 T H -0.7181
30 F H 0.0000
35 S H -1.6135
36 D H -1.9623
37 Y H -0.8379
38 A H -0.8696
39 M H 0.0000
40 A H 0.0000
41 W H 0.0000
42 V H 0.0000
43 R H 0.0000
44 Q H -1.6175
45 A H -1.6245
46 P H -1.3827
47 G H -1.9310
48 K H -3.3254
49 E H -3.4936
50 R H -2.6082
51 E H -1.8224
52 W H -0.2819
53 V H 0.0000
54 A H 0.0000
55 A H 0.1637
56 I H 0.0000
57 S H -1.1377
58 G H -1.4738
59 G H -1.5900
63 G H -1.6302
64 R H -2.0380
65 T H -0.5729
66 Y H 0.3772
67 Y H -0.0726
68 A H -0.8007
69 N H -1.8290
70 S H -1.5426
71 V H 0.0000
72 K H -2.2765
74 G H -1.6781
75 R H -1.5744
76 F H 0.0000
77 T H -0.5789
78 I H 0.0000
79 S H -0.4981
80 R H -1.2400
81 D H -1.8507
82 N H -2.6010
83 S H -1.9268
84 K H -2.5851
85 N H -1.9393
86 T H -1.1181
87 L H 0.0000
88 Y H -0.3400
89 L H 0.0000
90 Q H -0.8415
91 M H 0.0000
92 N H -1.2426
93 S H -1.1319
94 L H 0.0000
95 R H -2.1892
96 A H -1.6479
97 E H -2.2073
98 D H 0.0000
99 T H -0.3159
100 A H 0.0000
101 V H 0.7668
102 Y H 0.0000
103 Y H 0.3934
104 C H 0.0000
105 A H 0.0000
106 A H 0.0000
107 H H -0.6714
108 T H -0.6262
109 T H -0.4760
110 H H -0.2570
111 W H 0.6385
112A T H 0.0361
112 G H -0.4320
113 S H -0.6323
114 A H -0.7299
115 A H 0.0000
116 D H -1.2975
117 Y H -0.4051
118 W H 0.2615
119 G H 0.0000
120 Q H -0.6878
121 G H 0.1697
122 T H 0.6184
123 L H 1.7775
124 V H 0.0000
125 T H 0.4187
126 V H 0.0000
127 S H -0.7689
128 S H -0.7283
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 -0.5434 2.4581 View CSV PDB
4.5 -0.5858 2.4635 View CSV PDB
5.0 -0.6359 2.479 View CSV PDB
5.5 -0.6832 2.5176 View CSV PDB
6.0 -0.7169 2.5888 View CSV PDB
6.5 -0.7303 2.6753 View CSV PDB
7.0 -0.7274 2.7416 View CSV PDB
7.5 -0.7164 2.7756 View CSV PDB
8.0 -0.7016 2.7888 View CSV PDB
8.5 -0.6832 2.7933 View CSV PDB
9.0 -0.6605 2.7948 View CSV PDB