Project name: 4d2c4b2d23adf7a

Status: done

Started: 2026-04-15 09:24:46
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASYYYFNDYVLSWVRQTPEKRLEWVATIEWSEGYTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARGLGAGGYLYWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCRDQDSAIDAGYWYQEKPGQCPKLLIYNVDDGYYGVPDRLTGSGSGTDFTLTISNVESEDLADYFCYTYDFNSYTFGGGTKLEIK
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)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all 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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4d2c4b2d23adf7a/tmp/folded.pdb                (00:02:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:12)
Show buried residues
Minimal score value
-2.9369
Maximal score value
2.0967
Average score
-0.6321
Total score value
-142.2235
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 -2.0638
2 I L 0.0000
3 V L 0.4300
4 M L 0.0000
5 T L -0.7725
6 Q L -1.2167
7 S L -1.0130
8 H L -1.2422
9 K L -1.4621
10 F L 0.3420
11 M L -0.2534
12 S L -0.5483
13 T L 0.0000
14 S L -0.6914
15 V L 0.1771
16 G L -1.1635
17 D L -2.0180
18 R L -2.6325
19 V L 0.0000
20 S L -0.6121
21 I L 0.0000
22 T L -0.9185
23 C L 0.0000
24 R L -2.3463
25 D L 0.0000
26 Q L -2.1879
27 D L -2.4732
28 S L -1.5108
29 A L -0.5719
30 I L -0.6313
31 D L -2.1438
32 A L 0.0000
33 G L 0.0000
34 Y L 0.0000
35 W L 0.0000
36 Y L 0.0000
37 Q L -0.8658
38 E L 0.0000
39 K L -1.3271
40 P L -0.8443
41 G L -1.0127
42 Q L -1.3236
43 C L -0.7307
44 P L 0.0000
45 K L -1.4899
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L -1.1914
50 N L -2.4768
51 V L 0.0000
52 D L -2.9369
53 D L -2.3859
54 G L -1.3203
55 Y L 0.0387
56 Y L 1.1057
57 G L 0.0938
58 V L -0.1791
59 P L -0.8258
60 D L -2.1407
61 R L -1.8184
62 L L 0.0000
63 T L -1.2850
64 G L 0.0000
65 S L -1.5520
66 G L -1.4808
67 S L -1.8457
68 G L 0.0000
69 T L -2.1506
70 D L -2.3318
71 F L 0.0000
72 T L -0.9657
73 L L 0.0000
74 T L -0.7150
75 I L 0.0000
76 S L -2.2457
77 N L -2.5052
78 V L 0.0000
79 E L -1.5064
80 S L -1.0138
81 E L -1.7459
82 D L 0.0000
83 L L -0.6030
84 A L 0.0000
85 D L -0.9067
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 Y L 0.0000
90 T L 0.0000
91 Y L -0.0762
92 D L -0.2352
93 F L 1.3252
94 N L -0.4346
95 S L -0.7357
96 Y L 0.0000
97 T L -0.1079
98 F L 0.0000
99 G L 0.0000
100 G L -1.6291
101 G L 0.0000
102 T L 0.0000
103 K L -1.0885
104 L L 0.0000
105 E L -1.1670
106 I L -0.5590
107 K L -1.5319
1 E H -1.8085
2 V H -0.9147
3 Q H -0.8611
4 L H 0.0000
5 V H 1.4562
6 E H 0.0000
7 S H -0.1708
8 G H -0.8921
9 G H -0.3804
10 G H 0.2970
11 L H 1.1031
12 V H -0.3496
13 K H -1.9068
14 P H -1.9543
15 G H -1.5692
16 G H -1.0565
17 S H -1.1679
18 L H -0.8588
19 K H -1.7926
20 V H 0.0000
21 S H -0.2612
22 C H 0.0000
23 A H 0.2503
24 A H 0.0000
25 S H 0.0675
26 Y H 1.1944
27 Y H 1.2384
28 Y H 2.0967
29 F H 1.6063
30 N H -0.7386
31 D H -1.5049
32 Y 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 -1.6605
41 P H -1.7820
42 E H -2.7158
43 K H -2.5755
44 R H -2.0220
45 L H 0.0000
46 E H -0.8571
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 E H -0.6892
53 W H -1.1002
54 S H -1.3653
55 E H -1.5983
56 G H -0.6006
57 Y H 0.3221
58 T H 0.1584
59 Y H -0.1013
60 Y H -1.1654
61 P H -1.8659
62 D H -2.7636
63 S H -1.7490
64 V H 0.0000
65 K H -2.3801
66 G H -1.6169
67 R H -1.3845
68 F H 0.0000
69 T H -0.7394
70 I H 0.0000
71 S H -0.3840
72 R H -1.0901
73 D H -1.6660
74 N H -2.2506
75 A H -1.5780
76 K H -2.1549
77 N H -1.4620
78 T H -0.8872
79 L H 0.0000
80 Y H -0.3791
81 L H 0.0000
82 Q H -1.1682
83 M H 0.0000
84 S H -1.0758
85 S H -1.2226
86 L H 0.0000
87 R H -2.8708
88 S H -2.2673
89 E H -2.5556
90 D H 0.0000
91 T H -0.8131
92 A H 0.0000
93 M H 0.0674
94 Y H 0.0000
95 Y H 0.0000
96 C H 0.0000
97 A H 0.0000
98 R H -0.0788
99 G H 0.0000
100 L H 0.3100
101 G H -0.4239
102 A H 0.0983
103 G H 0.0000
104 G H 0.0000
105 Y H 0.0000
106 L H 0.1767
107 Y H -0.0934
108 W H 0.0780
109 G H 0.0000
110 A H 0.2097
111 G H 0.3671
112 T H 0.0722
113 T H 0.1100
114 V H 0.0000
115 T H -0.2063
116 V H 0.0000
117 S H -0.9686
118 S H -0.7379
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 -0.4477 4.6764 View CSV PDB
4.5 -0.5134 4.5474 View CSV PDB
5.0 -0.5902 4.4064 View CSV PDB
5.5 -0.665 4.2611 View CSV PDB
6.0 -0.7256 4.1145 View CSV PDB
6.5 -0.7645 3.9677 View CSV PDB
7.0 -0.7832 3.9167 View CSV PDB
7.5 -0.789 3.8888 View CSV PDB
8.0 -0.7869 3.8625 View CSV PDB
8.5 -0.7769 3.84 View CSV PDB
9.0 -0.7556 3.8244 View CSV PDB