Project name: 41dd1f12a5c8163

Status: done

Started: 2026-03-23 11:56:46
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASGFTFSSYVLSWVRQTPEKRLEWVATITSDGSSTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARDSGGFDYWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCKASQDIDNYLNWYQEKPGQCPKLLIYGASSLESGVPDRLTGSGSGTDFTLTISNVESEDLADYFCQQYFDLTVTFGGGTKLEIK
input PDB
Selected Chain(s) L,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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:02:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/41dd1f12a5c8163/tmp/folded.pdb                (00:02:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:20)
Show buried residues
Minimal score value
-3.6856
Maximal score value
1.1454
Average score
-0.6788
Total score value
-151.3783
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 D L -1.4694
2 I L 0.0000
3 V L 0.7759
4 M L 0.0000
5 T L -0.7648
6 Q L -1.2473
7 S L -1.1825
8 H L -1.3319
9 K L -1.5272
10 F L 0.3126
11 M L -0.2109
12 S L -0.4901
13 T L 0.0000
14 S L -1.1391
15 V L -0.4889
16 G L -1.7284
17 D L -2.6873
18 R L -2.9065
19 V L 0.0000
20 S L -0.4869
21 I L 0.0000
22 T L -1.0213
23 C L 0.0000
24 K L -2.5201
25 A L 0.0000
26 S L -1.1865
27 Q L -2.2488
28 D L -2.9005
29 I L 0.0000
30 D L -2.0745
31 N L -1.1708
32 Y L 0.1783
33 L L 0.0000
34 N L 0.0000
35 W L 0.0000
36 Y L 0.0000
37 Q L 0.0000
38 E L -1.3947
39 K L -1.6548
40 P L -1.0458
41 G L -1.2675
42 Q L -1.8615
43 C L -0.9911
44 P L 0.0000
45 K L -1.9311
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L 0.5291
50 G L 0.0041
51 A L 0.0000
52 S L -0.1703
53 S L 0.1498
54 L L 0.0081
55 E L -0.6722
56 S L -0.5460
57 G L -0.8351
58 V L 0.0000
59 P L -1.1807
60 D L -2.0133
61 R L -1.8832
62 L L 0.0000
63 T L -0.5477
64 G L 0.0000
65 S L -0.7362
66 G L -1.3997
67 S L -1.8356
68 G L -2.3575
69 T L -2.6511
70 D L -2.8967
71 F L 0.0000
72 T L -0.7873
73 L L 0.0000
74 T L -0.6836
75 I L 0.0000
76 S L -2.2296
77 N L -2.5661
78 V L 0.0000
79 E L -1.6789
80 S L -1.0864
81 E L -1.8213
82 D L 0.0000
83 L L -0.7519
84 A L 0.0000
85 D L -1.0359
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 Q L 0.0000
90 Q L 0.0000
91 Y L 1.0677
92 F L 0.7752
93 D L -0.1038
94 L L 1.1454
95 T L -0.0148
96 V L 0.4194
97 T L 0.1452
98 F L 0.0000
99 G L 0.0000
100 G L -1.9608
101 G L 0.0000
102 T L 0.0000
103 K L -0.9519
104 L L 0.0000
105 E L -0.9681
106 I L -0.6021
107 K L -1.5669
1 E H -2.0571
2 V H -1.0633
3 Q H -0.8240
4 L H 0.0000
5 V H 1.0752
6 E H 0.0000
7 S H -0.3200
8 G H -0.9161
9 G H -0.3863
10 G H 0.2937
11 L H 1.1135
12 V H -0.2622
13 K H -1.8006
14 P H -1.7260
15 G H -1.3818
16 G H -0.9474
17 S H -0.9289
18 L H -0.7482
19 K H -1.6263
20 V H 0.0000
21 S H -0.2988
22 C H 0.0000
23 A H -0.1099
24 A H 0.0000
25 S H -0.9770
26 G H -1.2074
27 F H -0.4964
28 T H -0.2237
29 F H 0.0000
30 S H -0.8583
31 S H -0.4303
32 Y H -0.0931
33 V H -0.0290
34 L H 0.0000
35 S H 0.0000
36 W H 0.0000
37 V H 0.0000
38 R H 0.0000
39 Q H 0.0000
40 T H -2.2602
41 P H -2.1693
42 E H -3.3647
43 K H -3.6856
44 R H -3.5569
45 L H 0.0000
46 E H -1.2936
47 W H 0.0000
48 V H 0.0000
49 A H 0.0000
50 T H 0.3430
51 I H 0.0000
52 T H -0.5775
53 S H -0.9851
54 D H -2.1004
55 G H -1.3516
56 S H -0.9399
57 S H -0.4531
58 T H 0.0978
59 Y H 0.3137
60 Y H -0.5478
61 P H -1.3490
62 D H -2.5335
63 S H -1.8258
64 V H 0.0000
65 K H -2.6228
66 G H -1.7482
67 R H -1.4303
68 F H 0.0000
69 T H -0.6851
70 I H 0.0000
71 S H -0.3987
72 R H -1.1804
73 D H -1.6311
74 N H -1.8634
75 A H -1.3086
76 K H -2.2253
77 N H -1.6266
78 T H -0.9128
79 L H 0.0000
80 Y H -0.3207
81 L H 0.0000
82 Q H -0.9818
83 M H 0.0000
84 S H -0.9092
85 S H -1.0610
86 L H 0.0000
87 R H -2.3538
88 S H -2.0064
89 E H -2.3869
90 D H 0.0000
91 T H -0.7095
92 A H 0.0000
93 M H 0.0294
94 Y H 0.0000
95 Y H 0.0000
96 C H 0.0000
97 A H 0.0000
98 R H 0.0000
99 D H -0.4817
100 S H -0.5146
101 G H -0.4679
102 G H 0.0000
103 F H 0.0000
104 D H -0.6247
105 Y H 0.0240
106 W H 0.0000
107 G H 0.0000
108 A H 0.0761
109 G H 0.1214
110 T H -0.0069
111 T H 0.0959
112 V H 0.0000
113 T H -0.1423
114 V H 0.0000
115 S H -0.8532
116 S H -0.8479
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 -0.6816 3.5547 View CSV PDB
4.5 -0.7423 3.323 View CSV PDB
5.0 -0.812 3.0573 View CSV PDB
5.5 -0.8788 2.7778 View CSV PDB
6.0 -0.9301 2.4937 View CSV PDB
6.5 -0.958 2.2084 View CSV PDB
7.0 -0.9646 1.9241 View CSV PDB
7.5 -0.9571 1.6648 View CSV PDB
8.0 -0.94 1.8862 View CSV PDB
8.5 -0.9138 2.2062 View CSV PDB
9.0 -0.8773 2.5212 View CSV PDB