Project name: e8b780a554e1dca

Status: done

Started: 2026-04-21 06:38:56
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASDSLLDYLVLSWVRQTPEKRLEWVATINVNYDSTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARYYGSIGYDLWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCRASGDINNGWNWYQEKPGQCPKLLIYDANTLLYGVPDRLTGSGSGTDFTLTISNVESEDLADYFCAHNWGDLYYFGGGTKLEIK
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)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:02:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e8b780a554e1dca/tmp/folded.pdb                (00:02:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:43)
Show buried residues
Minimal score value
-3.1712
Maximal score value
1.1495
Average score
-0.6714
Total score value
-151.0626
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 -1.3797
2 I L 0.1769
3 V L 1.0303
4 M L 0.0000
5 T L -0.7690
6 Q L -1.0830
7 S L -1.1937
8 H L -1.3342
9 K L -1.5325
10 F L 0.2846
11 M L -0.2552
12 S L -0.4678
13 T L 0.0000
14 S L -1.0972
15 V L -0.3315
16 G L -1.6392
17 D L -2.6300
18 R L -2.8799
19 V L 0.0000
20 S L -0.5143
21 I L 0.0000
22 T L -0.9151
23 C L 0.0000
24 R L -2.2563
25 A L 0.0000
26 S L -0.7446
27 G L -1.4695
28 D L -2.6698
29 I L 0.0000
30 N L -2.3924
31 N L -2.4061
32 G L -1.4308
33 W 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 -1.2947
40 P L -0.8819
41 G L -1.1882
42 Q L -1.6586
43 C L -0.8268
44 P L 0.0000
45 K L -1.3103
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L -0.5010
50 D L -1.7281
51 A L 0.0000
52 N L -1.6775
53 T L -0.4036
54 L L 0.1132
55 L L 0.5947
56 Y L 1.1495
57 G L 0.1157
58 V L -0.0887
59 P L -0.7866
60 D L -1.7498
61 R L -1.7546
62 L L 0.0000
63 T L -0.7654
64 G L 0.0000
65 S L -1.0647
66 G L -1.3906
67 S L -1.5269
68 G L -2.0157
69 T L -2.1591
70 D L -1.9288
71 F L 0.0000
72 T L -0.8019
73 L L 0.0000
74 T L -0.6556
75 I L 0.0000
76 S L -2.1806
77 N L -2.5122
78 V L 0.0000
79 E L -1.7424
80 S L -1.1302
81 E L -1.8720
82 D L 0.0000
83 L L -0.6315
84 A L 0.0000
85 D L -0.8068
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 A L 0.0000
90 H L 0.0000
91 N L -0.7088
92 W L -0.1622
93 G L -0.9990
94 D L -1.6205
95 L L -0.7732
96 Y L 0.0000
97 Y L 0.3484
98 F L -0.0520
99 G L 0.0000
100 G L -1.6967
101 G L 0.0000
102 T L 0.0000
103 K L -1.0507
104 L L 0.0000
105 E L -0.9355
106 I L -1.0828
107 K L -1.5641
1 E H -1.8558
2 V H -1.0033
3 Q H -1.1160
4 L H 0.0000
5 V H 0.9181
6 E H 0.0000
7 S H -0.3011
8 G H -0.8751
9 G H -0.3584
10 G H 0.3179
11 L H 1.1125
12 V H -0.3153
13 K H -1.8672
14 P H -1.8711
15 G H -1.4995
16 G H -1.0103
17 S H -1.0953
18 L H -0.7761
19 K H -1.7025
20 V H 0.0000
21 S H -0.3969
22 C H 0.0000
23 A H -0.3907
24 A H -0.6920
25 S H -0.9749
26 D H -1.5477
27 S H -1.0732
28 L H 0.0000
29 L H -0.1456
30 D H -1.2041
31 Y H 0.0000
32 L H 0.7699
33 V H 0.3903
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 -2.0560
41 P H -2.0112
42 E H -3.0746
43 K H -3.1712
44 R H -3.1258
45 L H 0.0000
46 E H -1.0252
47 W H 0.0000
48 V H 0.0000
49 A H 0.0000
50 T H -0.1857
51 I H 0.0000
52 N H -0.1724
53 V H 0.0000
54 N H -0.8303
55 Y H -0.0525
56 D H -1.5230
57 S H -0.6436
58 T H -0.1208
59 Y H -0.4500
60 Y H -0.9275
61 P H -1.6930
62 D H -2.6780
63 S H -1.8033
64 V H 0.0000
65 K H -2.5906
66 G H -1.6981
67 R H -1.3380
68 F H 0.0000
69 T H -0.7176
70 I H 0.0000
71 S H -0.8299
72 R H -1.3984
73 D H -1.7687
74 N H -1.7294
75 A H -1.5231
76 K H -2.3610
77 N H -1.8002
78 T H 0.0000
79 L H 0.0000
80 Y H -0.5945
81 L H 0.0000
82 Q H -1.0741
83 M H 0.0000
84 S H -0.9337
85 S H -1.1241
86 L H 0.0000
87 R H -2.5998
88 S H -2.1204
89 E H -2.4594
90 D H 0.0000
91 T H -0.7414
92 A H 0.0000
93 M H 0.0585
94 Y H 0.0000
95 Y H 0.0000
96 C H 0.0000
97 A H 0.0000
98 R H 0.2361
99 Y H 0.5520
100 Y H 0.8435
101 G H 0.1315
102 S H -0.2132
103 I H 0.2801
104 G H 0.0000
105 Y H 0.0000
106 D H -0.2427
107 L H -0.1234
108 W H 0.0000
109 G H 0.0000
110 A H -0.0434
111 G H 0.1157
112 T H 0.0017
113 T H 0.0994
114 V H 0.0000
115 T H -0.1939
116 V H 0.0000
117 S H -0.9146
118 S H -0.8812
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 -0.5849 2.3447 View CSV PDB
4.5 -0.6475 2.2673 View CSV PDB
5.0 -0.7186 2.1686 View CSV PDB
5.5 -0.7865 2.0603 View CSV PDB
6.0 -0.8405 1.9485 View CSV PDB
6.5 -0.8749 1.8356 View CSV PDB
7.0 -0.8917 1.7226 View CSV PDB
7.5 -0.8975 1.6102 View CSV PDB
8.0 -0.8965 1.9207 View CSV PDB
8.5 -0.8871 2.2588 View CSV PDB
9.0 -0.8659 2.592 View CSV PDB