Project name: 986c3d8014d85b9

Status: done

Started: 2026-02-18 15:21:26
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASGFSLSSYVLSWVRQTPEKRLEWVATINSLGAITYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARVTDFAFDVWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCKASQDIYNYVHWYQEKPGQCPKLLIYYASNRYTGVPDRLTGSGSGTDFTLTISNVESEDLADYFCQQSYCFPDTFGGGTKLEIK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:04:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/986c3d8014d85b9/tmp/folded.pdb                (00:04:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:53)
Show buried residues
Minimal score value
-3.1676
Maximal score value
2.2378
Average score
-0.497
Total score value
-111.3317
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 -1.8562
2 V H -0.7474
3 Q H -0.5205
4 L H 0.0000
5 V H 1.2590
6 E H 0.0000
7 S H -0.2948
8 G H -0.9503
9 G H -0.4190
10 G H 0.2709
11 L H 1.1059
12 V H -0.2696
13 K H -1.7871
14 P H -1.6875
15 G H -1.3549
16 G H -0.9342
17 S H -1.1093
18 L H -0.9171
19 K H -1.9412
20 V H 0.0000
21 S H -0.3401
22 C H 0.0000
23 A H 0.0158
24 A H 0.0000
25 S H -0.5957
26 G H -1.0266
27 F H -0.3944
28 S H -0.5527
29 L H 0.0000
30 S H -0.1782
31 S H 0.1419
32 Y H 0.6650
33 V H 1.0006
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 -2.0064
41 P H -1.9954
42 E H -3.0995
43 K H -3.0835
44 R H -3.1676
45 L H 0.0000
46 E H -0.8799
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 N H 1.1377
53 S H 1.0001
54 L H 1.7133
55 G H 0.9328
56 A H 1.3333
57 I H 2.2378
58 T H 1.0990
59 Y H 0.7166
60 Y H -0.5500
61 P H -1.2973
62 D H -2.5372
63 S H -1.8296
64 V H 0.0000
65 K H -2.6295
66 G H -1.7624
67 R H -1.4740
68 F H 0.0000
69 T H -0.7589
70 I H 0.0000
71 S H -0.1601
72 R H -0.6772
73 D H -1.4259
74 N H -1.4781
75 A H -1.3556
76 K H -2.1762
77 N H -1.5200
78 T H -0.8534
79 L H 0.0000
80 Y H -0.3720
81 L H 0.0000
82 Q H -1.1822
83 M H 0.0000
84 S H -0.9880
85 S H -1.0436
86 L H 0.0000
87 R H -2.2171
88 S H -1.9457
89 E H -2.3399
90 D H 0.0000
91 T H -0.6808
92 A H 0.0000
93 M H 0.1163
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 V H 0.4786
100 T H -0.1041
101 D H -0.8994
102 F H 0.8222
103 A H 0.0000
104 F H 0.0000
105 D H -0.2272
106 V H -0.0217
107 W H 0.0000
108 G H 0.0000
109 A H 0.0923
110 G H 0.0943
111 T H 0.0322
112 T H 0.1148
113 V H 0.0000
114 T H -0.1261
115 V H 0.0000
116 S H -0.8689
117 S H -0.6666
1 D L -1.0904
2 I L 0.0205
3 V L 0.8835
4 M L 0.0000
5 T L -0.4880
6 Q L -1.0696
7 S L -1.0334
8 H L -1.2043
9 K L -1.4434
10 F L 0.4548
11 M L -0.0777
12 S L -0.3396
13 T L 0.0000
14 S L -1.0723
15 V L -0.2844
16 G L -1.6126
17 D L -2.5802
18 R L -2.8505
19 V L 0.0000
20 S L -0.4682
21 I L 0.0000
22 T L -0.8333
23 C L 0.0000
24 K L -2.0085
25 A L 0.0000
26 S L -1.1255
27 Q L -2.1582
28 D L -2.2596
29 I L 0.0000
30 Y L 0.4543
31 N L 0.1354
32 Y L 0.7686
33 V 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 -1.1183
39 K L -1.4929
40 P L -1.0350
41 G L -1.2886
42 Q L -1.7781
43 C L -0.8899
44 P L 0.0000
45 K L -1.2542
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L -0.0574
50 Y L 0.2366
51 A L 0.0000
52 S L -0.6643
53 N L -1.0200
54 R L -1.2648
55 Y L -0.4055
56 T L -0.3835
57 G L -0.7051
58 V L -0.7918
59 P L -1.1534
60 D L -2.1048
61 R L -1.7313
62 L L 0.0000
63 T L -0.8574
64 G L 0.0000
65 S L -0.6784
66 G L -0.8502
67 S L -0.7744
68 G L -1.1382
69 T L -1.9085
70 D L -2.1331
71 F L 0.0000
72 T L -0.6622
73 L L 0.0000
74 T L 0.0000
75 I L 0.0000
76 S L -2.1755
77 N L -2.4733
78 V L 0.0000
79 E L -1.5949
80 S L -1.1393
81 E L -1.7513
82 D L 0.0000
83 L L -0.1993
84 A L 0.0000
85 D L -0.7694
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 S L 1.1149
92 Y L 1.4206
93 C L 1.2183
94 F L 1.5290
95 P L 0.3746
96 D L 0.5211
97 T L 0.3748
98 F L -0.0502
99 G L 0.0000
100 G L -1.6857
101 G L -1.3571
102 T L 0.0000
103 K L -0.6147
104 L L 0.0000
105 E L -0.6251
106 I L -0.8429
107 K L -1.5216
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 -0.469 4.2797 View CSV PDB
4.5 -0.5201 4.2216 View CSV PDB
5.0 -0.5786 4.1447 View CSV PDB
5.5 -0.6337 4.0572 View CSV PDB
6.0 -0.6738 3.9649 View CSV PDB
6.5 -0.6922 3.8709 View CSV PDB
7.0 -0.6907 3.7765 View CSV PDB
7.5 -0.6767 3.6825 View CSV PDB
8.0 -0.6553 3.5901 View CSV PDB
8.5 -0.6265 3.5026 View CSV PDB
9.0 -0.5887 3.4814 View CSV PDB