Project name: 6f18fd408597dab

Status: done

Started: 2026-04-20 13:13:28
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASGSGIDFYVLSWVRQTPEKRLEWVATIRNIGGTTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARLLDDALGGYYYWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCTGSESLNDYGNWYQEKPGQCPKLLIYRVSDGDDGVPDRLTGSGSGTDFTLTISNVESEDLADYFCGDGDLKSATFGGGTKLEIK
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]                                                (00:00:07)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:07)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:07)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:07)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6f18fd408597dab/tmp/folded.pdb                (00:03:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:37)
Show buried residues
Minimal score value
-2.8954
Maximal score value
1.5713
Average score
-0.6952
Total score value
-157.8078
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 -1.5744
2 I L -0.2112
3 V L 0.9760
4 M L 0.0000
5 T L -0.3472
6 Q L -0.8644
7 S L -0.9526
8 H L -1.4610
9 K L -1.5524
10 F L 0.3415
11 M L -0.0694
12 S L -0.4750
13 T L 0.0000
14 S L -1.0716
15 V L -0.2779
16 G L -1.5289
17 D L -2.5133
18 R L -2.8343
19 V L 0.0000
20 S L -0.4980
21 I L 0.0000
22 T L -0.7167
23 C L 0.0000
24 T L -0.8999
25 G L 0.0000
26 S L -0.8733
27 E L -2.2049
28 S L -2.0681
29 L L 0.0000
30 N L -2.5648
31 D L -2.8638
32 Y L -1.3615
33 G 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 0.0000
39 K L -1.4163
40 P L -0.9883
41 G L -1.2251
42 Q L -1.6918
43 C L -0.8181
44 P L 0.0000
45 K L -1.0768
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L -0.8853
50 R L -1.8923
51 V L 0.0000
52 S L -1.4905
53 D L -1.9616
54 G L -1.8051
55 D L -1.5879
56 D L -2.2425
57 G L -1.5513
58 V L -1.2699
59 P L -1.3286
60 D L -1.9794
61 R L -1.7209
62 L L 0.0000
63 T L -0.8693
64 G L 0.0000
65 S L -1.1903
66 G L -1.5000
67 S L -1.6466
68 G L -1.9411
69 T L -2.0958
70 D L -2.3393
71 F L 0.0000
72 T L -0.6330
73 L L 0.0000
74 T L -0.6604
75 I L 0.0000
76 S L -2.1284
77 N L -2.4551
78 V L 0.0000
79 E L -1.6700
80 S L -1.3573
81 E L -1.9512
82 D L 0.0000
83 L L -0.8887
84 A L 0.0000
85 D L -0.8037
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 G L 0.0000
90 D L -0.5269
91 G L 0.0000
92 D L -0.8237
93 L L -0.4821
94 K L -1.1198
95 S L -0.8394
96 A L 0.0000
97 T L 0.0000
98 F L 0.0000
99 G L 0.0000
100 G L -1.6272
101 G L 0.0000
102 T L 0.0000
103 K L -0.9121
104 L L 0.0000
105 E L -1.0529
106 I L -1.2221
107 K L -1.6365
1 E H -2.1329
2 V H -1.3879
3 Q H -1.1865
4 L H 0.0000
5 V H 1.0430
6 E H 0.0000
7 S H -0.3381
8 G H -0.9374
9 G H -0.4171
10 G H 0.2598
11 L H 1.0921
12 V H -0.2688
13 K H -1.7725
14 P H -1.6704
15 G H -1.3098
16 G H -0.9049
17 S H -1.0519
18 L H -0.8083
19 K H -1.7431
20 V H 0.0000
21 S H -0.3757
22 C H 0.0000
23 A H -0.1140
24 A H 0.0000
25 S H -0.9055
26 G H -1.3447
27 S H -0.8040
28 G H -0.7030
29 I H 0.0000
30 D H -0.3857
31 F H 1.3324
32 Y H 0.6969
33 V H 0.1429
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 -1.7797
41 P H -1.8851
42 E H -2.8954
43 K H -2.8608
44 R H -2.3785
45 L H 0.0000
46 E H -0.6875
47 W H -0.1225
48 V H 0.0000
49 A H 0.0000
50 T H 0.0000
51 I H 0.0000
52 R H -0.1602
53 N H 0.5075
54 I H 1.5713
55 G H 0.1846
56 G H -0.1556
57 T H -0.2175
58 T H -0.3778
59 Y H -0.4843
60 Y H -0.9750
61 P H -1.6190
62 D H -2.7441
63 S H -1.8337
64 V H 0.0000
65 K H -2.6575
66 G H -1.7547
67 R H -1.4567
68 F H 0.0000
69 T H -0.7555
70 I H 0.0000
71 S H -0.4897
72 R H -1.1646
73 D H -1.5484
74 N H -1.7392
75 A H -1.5061
76 K H -2.1769
77 N H -1.7473
78 T H -1.0046
79 L H 0.0000
80 Y H -0.4589
81 L H 0.0000
82 Q H -1.0873
83 M H 0.0000
84 S H -0.9125
85 S H -1.0172
86 L H 0.0000
87 R H -2.2531
88 S H -1.9645
89 E H -2.3578
90 D H 0.0000
91 T H -0.7094
92 A H 0.0000
93 M H 0.0017
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 L H 0.0000
100 L H -0.3627
101 D H -1.4659
102 D H -1.0492
103 A H -0.2949
104 L H -0.0955
105 G H 0.0000
106 G H 0.0000
107 Y H 0.0000
108 Y H 0.1367
109 Y H 0.0154
110 W H 0.2189
111 G H 0.0000
112 A H 0.0598
113 G H 0.1547
114 T H -0.0221
115 T H 0.0561
116 V H 0.0000
117 T H -0.1772
118 V H 0.0000
119 S H -0.8353
120 S H -0.7063
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 -0.5753 4.4704 View CSV PDB
4.5 -0.6441 4.317 View CSV PDB
5.0 -0.7226 4.1437 View CSV PDB
5.5 -0.7976 3.963 View CSV PDB
6.0 -0.8561 3.7798 View CSV PDB
6.5 -0.8917 3.5961 View CSV PDB
7.0 -0.9079 3.4131 View CSV PDB
7.5 -0.9125 3.233 View CSV PDB
8.0 -0.9096 3.0618 View CSV PDB
8.5 -0.8977 2.9131 View CSV PDB
9.0 -0.8734 2.8063 View CSV PDB