Project name: 123

Status: done

Started: 2026-03-25 21:30:54
Chain sequence(s) H: EVQLVESGGGSVQPGGSLRLSCVASESTYTYRSYCMGWFRQAPGKNREGVAAIDRFGITSYVDSVKGRFTISRDSSKASLYLQMDSLRAEDTAMYYCAADLAGAPYCRGGRASDFMFGGQGTLVTVSS
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                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/86531ba40cf3c1c/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:39)
Show buried residues
Minimal score value
-2.868
Maximal score value
1.7654
Average score
-0.6303
Total score value
-80.6741
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 -2.4551
2 V H -1.4647
3 Q H -1.3758
4 L H 0.0000
5 V H 1.1338
6 E H 0.2518
7 S H -0.3117
8 G H -0.9473
9 G H -0.4124
11 G H -0.1844
12 S H -0.2505
13 V H -0.7408
14 Q H -1.6422
15 P H -1.7285
16 G H -1.3486
17 G H -1.1479
18 S H -1.2810
19 L H -1.1612
20 R H -2.1354
21 L H 0.0000
22 S H -0.2673
23 C H 0.0000
24 V H 0.8400
25 A H 0.0000
26 S H -1.2224
27 E H -2.4062
28 S H -1.0287
29 T H -0.2509
30 Y H 0.8809
31 T H 0.0804
34 Y H -0.1749
35 R H -1.6530
36 S H -0.8254
37 Y H 0.0000
38 C H 0.0000
39 M H 0.0000
40 G H 0.0000
41 W H 0.0000
42 F H 0.0000
43 R H 0.0000
44 Q H -1.2671
45 A H -1.1589
46 P H -1.1250
47 G H -1.5177
48 K H -2.3162
49 N H -2.5200
50 R H -2.0823
51 E H -1.5740
52 G H -0.9959
53 V H 0.0000
54 A H 0.0000
55 A H 0.0000
56 I H 0.0000
57 D H 0.0000
58 R H -0.1829
59 F H 1.7654
63 G H 0.9643
64 I H 1.2786
65 T H 0.5095
66 S H -0.5125
67 Y H -0.6124
68 V H -0.7812
69 D H -2.2331
70 S H -1.6671
71 V H 0.0000
72 K H -2.5032
74 G H -1.8253
75 R H -1.7966
76 F H 0.0000
77 T H -0.8816
78 I H 0.0000
79 S H -0.2389
80 R H -0.9056
81 D H -1.1788
82 S H -1.2860
83 S H -1.3127
84 K H -1.9091
85 A H 0.0000
86 S H -0.3672
87 L H 0.0000
88 Y H -0.3617
89 L H 0.0000
90 Q H -1.2506
91 M H 0.0000
92 D H -1.6489
93 S H -1.3023
94 L H 0.0000
95 R H -2.2190
96 A H -1.6666
97 E H -2.1934
98 D H 0.0000
99 T H -0.6381
100 A H 0.0000
101 M H 0.4714
102 Y H 0.0000
103 Y H -0.0710
104 C H 0.0000
105 A H 0.0000
106 A H 0.0000
107 D H 0.0000
108 L H -0.0911
109 A H -0.2597
110 G H -0.7936
111 A H 0.0000
111A P H 0.0935
111B Y H 0.6576
111C C H 0.0000
112D R H -1.9203
112C G H -1.9535
112B G H -2.0274
112A R H -2.8680
112 A H -1.9220
113 S H -1.5497
114 D H -1.8906
115 F H -0.4020
116 M H 0.8479
117 F H 0.1241
118 G H -0.2553
119 G H -0.4374
120 Q H -1.1412
121 G H -0.1879
122 T H 0.4303
123 L H 1.3178
124 V H 0.0000
125 T H -0.3186
126 V H 0.0000
127 S H -0.9117
128 S H -0.8722
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 -0.6774 4.2995 View CSV PDB
4.5 -0.7278 4.2995 View CSV PDB
5.0 -0.7848 4.2995 View CSV PDB
5.5 -0.8404 4.2995 View CSV PDB
6.0 -0.8861 4.2995 View CSV PDB
6.5 -0.9156 4.2995 View CSV PDB
7.0 -0.9293 4.2995 View CSV PDB
7.5 -0.9322 4.2994 View CSV PDB
8.0 -0.9278 4.2992 View CSV PDB
8.5 -0.9159 4.2985 View CSV PDB
9.0 -0.897 4.2964 View CSV PDB