Project name: fd131538928aeb9

Status: done

Started: 2026-05-12 10:08:56
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASGFFGSSNVLSWVRQTPEKRLEWVATIDDSGAYTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARFANDYPGGWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCGGSESYRSYLHWYQEKPGQCPKLLIYRANTRAEGVPDRLTGSGSGTDFTLTISNVESEDLADYFCGQGARVGLTFGGGTKLEIK
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]                                                (00:00:12)
[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 all 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.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fd131538928aeb9/tmp/folded.pdb                (00:03:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:50)
Show buried residues
Minimal score value
-3.2728
Maximal score value
1.5139
Average score
-0.7072
Total score value
-158.4229
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 -1.2647
2 I L 0.5797
3 V L 1.5139
4 M L 0.0000
5 T L -0.3690
6 Q L 0.0000
7 S L -0.9064
8 H L -1.3403
9 K L -1.4961
10 F L 0.3115
11 M L -0.1153
12 S L -0.6289
13 T L -1.2982
14 S L -1.2973
15 V L -0.4096
16 G L -1.6930
17 D L -2.9681
18 R L -3.0497
19 V L 0.0000
20 S L -0.5232
21 I L 0.0000
22 T L -0.7725
23 C L 0.0000
24 G L -0.9629
25 G L -0.9472
26 S L -1.3999
27 E L -2.9557
28 S L -1.4670
29 Y L -1.2581
30 R L -2.9131
31 S L -1.5118
32 Y L -1.0058
33 L L 0.0000
34 H L 0.0000
35 W L 0.0000
36 Y L 0.0000
37 Q L 0.0000
38 E L -1.4345
39 K L -1.6905
40 P L -1.2832
41 G L -1.2981
42 Q L -1.7666
43 C L -0.8724
44 P L 0.0000
45 K L -1.3509
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L -0.5705
50 R L -1.3412
51 A L 0.0000
52 N L -1.7490
53 T L -1.3531
54 R L -1.8753
55 A L -1.6050
56 E L -2.4088
57 G L -1.6261
58 V L -1.3403
59 P L -1.5093
60 D L -2.1452
61 R L -1.7769
62 L L 0.0000
63 T L -1.0564
64 G L 0.0000
65 S L -1.1997
66 G L -1.9494
67 S L -1.6976
68 G L -1.9590
69 T L -2.2297
70 D L -2.7077
71 F L 0.0000
72 T L -0.8433
73 L L 0.0000
74 T L -0.6694
75 I L 0.0000
76 S L -2.1974
77 N L -2.5300
78 V L 0.0000
79 E L -1.4124
80 S L -1.2345
81 E L -1.8588
82 D L 0.0000
83 L L -1.1747
84 A L 0.0000
85 D L -0.9996
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 G L 0.0000
90 Q L 0.0000
91 G L 0.0000
92 A L 0.0000
93 R L -1.1918
94 V L 0.9031
95 G L 0.0939
96 L L 0.0000
97 T L 0.0425
98 F L 0.0000
99 G L 0.0000
100 G L -1.3454
101 G L -1.3004
102 T L 0.0000
103 K L -0.9196
104 L L 0.0000
105 E L -1.4371
106 I L -1.2248
107 K L -1.6439
1 E H -2.2457
2 V H -0.9327
3 Q H -1.2366
4 L H 0.0000
5 V H 1.4333
6 E H 0.0000
7 S H -0.2305
8 G H -0.9643
9 G H -0.4422
10 G H 0.2547
11 L H 1.0989
12 V H -0.3218
13 K H -1.8961
14 P H -1.9058
15 G H -1.5380
16 G H -1.0033
17 S H -1.2356
18 L H -0.8228
19 K H -2.0703
20 V H 0.0000
21 S H -0.3797
22 C H 0.0000
23 A H 0.1809
24 A H 0.0999
25 S H -0.1327
26 G H 0.2602
27 F H 1.4587
28 F H 0.0000
29 G H -0.1280
30 S H -0.5212
31 S H -0.6342
32 N H 0.0000
33 V H 0.0000
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 -1.9537
41 P H -2.0437
42 E H -3.0622
43 K H -3.2728
44 R H -2.6173
45 L H 0.0000
46 E H -0.8773
47 W H 0.0000
48 V H 0.0000
49 A H 0.0000
50 T H 0.0000
51 I H 0.0000
52 D H -0.4266
53 D H -1.2993
54 S H -0.5751
55 G H -0.3700
56 A H 0.3375
57 Y H 1.1699
58 T H 0.7349
59 Y H 0.4728
60 Y H -0.5109
61 P H -1.5882
62 D H -2.6375
63 S H -1.6975
64 V H 0.0000
65 K H -2.5377
66 G H -1.6953
67 R H -1.4063
68 F H 0.0000
69 T H -0.8814
70 I H 0.0000
71 S H -0.3140
72 R H -0.9253
73 D H -1.2747
74 N H -1.0540
75 A H -0.8750
76 K H -1.7887
77 N H -0.8647
78 T H -0.5123
79 L H 0.0000
80 Y H -0.5392
81 L H 0.0000
82 Q H -1.5878
83 M H 0.0000
84 S H -1.1479
85 S H -1.1597
86 L H 0.0000
87 R H -2.7001
88 S H -2.2044
89 E H -2.4894
90 D H 0.0000
91 T H -0.7683
92 A H 0.0000
93 M H 0.0064
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 F H 0.0000
100 A H -0.8503
101 N H -1.5053
102 D H 0.0000
103 Y H -0.0811
104 P H 0.0000
105 G H 0.0000
106 G H -1.1404
107 W H -0.1249
108 G H 0.1901
109 A H 0.3387
110 G H 0.3442
111 T H 0.0000
112 T H 0.0697
113 V H 0.0000
114 T H -0.2076
115 V H 0.0000
116 S H -1.0271
117 S H -0.7485
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 -0.7488 3.3359 View CSV PDB
4.5 -0.8024 3.3378 View CSV PDB
5.0 -0.8661 3.3435 View CSV PDB
5.5 -0.9272 3.3587 View CSV PDB
6.0 -0.9727 3.3913 View CSV PDB
6.5 -0.9936 3.4432 View CSV PDB
7.0 -0.991 3.5075 View CSV PDB
7.5 -0.9736 3.5771 View CSV PDB
8.0 -0.9481 3.6486 View CSV PDB
8.5 -0.9161 3.7204 View CSV PDB
9.0 -0.8771 3.7914 View CSV PDB