Project name: d02eb316da75a70

Status: done

Started: 2026-04-20 11:56:58
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASGRYFNGYVLSWVRQTPEKRLEWVATIDIEGWYTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARGRNNLGGGFGYWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCRADFDINYGFLWYQEKPGQCPKLLIYDASSYHSGVPDRLTGSGSGTDFTLTISNVESEDLADYFCNALGTGFDDFGGGTKLEIK
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]                                                (00:00:01)
[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                                          (00:02:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d02eb316da75a70/tmp/folded.pdb                (00:02:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:32)
Show buried residues
Minimal score value
-2.8774
Maximal score value
1.7803
Average score
-0.5813
Total score value
-131.9447
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 -1.7112
2 I L 0.2788
3 V L 0.8570
4 M L 0.0000
5 T L -1.0161
6 Q L -1.3469
7 S L -1.1921
8 H L -1.2978
9 K L -1.4813
10 F L 0.3479
11 M L -0.2378
12 S L -0.5355
13 T L 0.0000
14 S L -0.8643
15 V L -0.1103
16 G L -1.4125
17 D L -2.1566
18 R L -2.6455
19 V L 0.0000
20 S L -0.4871
21 I L 0.0000
22 T L -0.9382
23 C L 0.0000
24 R L -2.2311
25 A L 0.0000
26 D L -0.7169
27 F L 0.3716
28 D L -1.5744
29 I L -1.0326
30 N L -1.0459
31 Y L 0.0362
32 G L -0.1336
33 F L 0.0000
34 L 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 -1.1908
40 P L -0.9439
41 G L -0.9988
42 Q L -1.2703
43 C L -0.6920
44 P L 0.0000
45 K L -1.2185
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L 0.0875
50 D L -0.5047
51 A L 0.0000
52 S L -0.1796
53 S L 0.1783
54 Y L 0.4328
55 H L 0.0396
56 S L -0.1902
57 G L -0.5652
58 V L -0.4534
59 P L -0.9145
60 D L -1.7834
61 R L -1.7192
62 L L 0.0000
63 T L -0.4054
64 G L 0.0000
65 S L -0.5881
66 G L -1.0780
67 S L -1.3163
68 G L -1.3339
69 T L -1.6735
70 D L -1.8900
71 F L 0.0000
72 T L -0.6944
73 L L 0.0000
74 T L -0.6520
75 I L 0.0000
76 S L -2.0438
77 N L -2.3808
78 V L 0.0000
79 E L -1.7161
80 S L -1.2769
81 E L -1.8549
82 D L 0.0000
83 L L -0.7904
84 A L 0.0000
85 D L -0.7912
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 N L 0.0000
90 A L 0.0000
91 L L 0.3796
92 G L 0.1824
93 T L -0.3210
94 G L -0.1384
95 F L -0.0653
96 D L -0.5728
97 D L 0.0000
98 F L 0.0000
99 G L 0.0000
100 G L -1.4867
101 G L 0.0000
102 T L 0.0000
103 K L -0.9693
104 L L 0.0000
105 E L -1.0890
106 I L -0.9559
107 K L -1.5651
1 E H -1.9641
2 V H -1.2386
3 Q H -1.1307
4 L H 0.0000
5 V H 1.1526
6 E H 0.0000
7 S H -0.2274
8 G H -0.7090
9 G H -0.3772
10 G H 0.3120
11 L H 1.0750
12 V H -0.2671
13 K H -1.8094
14 P H -1.7429
15 G H -1.4040
16 G H -0.9601
17 S H -0.9766
18 L H -0.8106
19 K H -1.7100
20 V H 0.0000
21 S H -0.2580
22 C H 0.0000
23 A H -0.0947
24 A H -0.6846
25 S H -1.1943
26 G H -1.7932
27 R H -2.1079
28 Y H -1.5254
29 F H 0.0000
30 N H -2.2081
31 G H -1.0131
32 Y H -0.5111
33 V H 0.0866
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 -1.7947
41 P H -1.8797
42 E H -2.8729
43 K H -2.8774
44 R H -2.2559
45 L H 0.0000
46 E H -1.0143
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 0.7486
53 I H 0.2111
54 E H -1.1245
55 G H 0.0277
56 W H 1.2845
57 Y H 1.7803
58 T H 1.2018
59 Y H 0.6357
60 Y H -0.6389
61 P H -1.6865
62 D H -2.7016
63 S H -1.8140
64 V H 0.0000
65 K H -2.5510
66 G H -1.7121
67 R H -1.3665
68 F H 0.0000
69 T H -0.6773
70 I H 0.0000
71 S H -0.2500
72 R H -0.9308
73 D H -1.5944
74 N H -1.7949
75 A H -1.3619
76 K H -2.2370
77 N H -1.8690
78 T H -0.8814
79 L H 0.0000
80 Y H -0.2882
81 L H 0.0000
82 Q H -1.0921
83 M H 0.0000
84 S H -0.9392
85 S H -1.0344
86 L H 0.0000
87 R H -2.2332
88 S H -1.9571
89 E H -2.3439
90 D H 0.0000
91 T H -0.6855
92 A H 0.0000
93 M H -0.0403
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 G H 0.0000
100 R H -0.7409
101 N H -1.1638
102 N H -0.6285
103 L H 0.7961
104 G H 0.0000
105 G H -0.1695
106 G H 0.0000
107 F H 0.0000
108 G H 0.0000
109 Y H -0.4938
110 W H 0.0000
111 G H 0.0000
112 A H 0.0619
113 G H 0.1764
114 T H 0.0024
115 T H 0.0566
116 V H 0.0000
117 T H -0.1485
118 V H 0.0000
119 S H -0.8803
120 S H -0.8603
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 -0.524 4.0508 View CSV PDB
4.5 -0.5805 3.9755 View CSV PDB
5.0 -0.6455 3.8594 View CSV PDB
5.5 -0.708 3.7182 View CSV PDB
6.0 -0.7563 3.5731 View CSV PDB
6.5 -0.783 3.445 View CSV PDB
7.0 -0.7892 3.3538 View CSV PDB
7.5 -0.7822 3.303 View CSV PDB
8.0 -0.7668 3.279 View CSV PDB
8.5 -0.743 3.2683 View CSV PDB
9.0 -0.7098 3.263 View CSV PDB