Project name: 4e7e27b686eb7e6

Status: done

Started: 2026-04-15 06:32:41
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASGYYFNLDVLSWVRQTPEKRLEWVATIRGRYGLTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARTDALFGTGPWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCRTGGSINNGYDWYQEKPGQCPKLLIYRGRRWLNGVPDRLTGSGSGTDFTLTISNVESEDLADYFCMPYVGYPDGFGGGTKLEIK
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                                          (00:02:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4e7e27b686eb7e6/tmp/folded.pdb                (00:02:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:26)
Show buried residues
Minimal score value
-3.2041
Maximal score value
2.0364
Average score
-0.5644
Total score value
-126.9859
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 -1.4680
2 I L 0.1085
3 V L 0.9002
4 M L 0.0000
5 T L -0.7121
6 Q L -1.1153
7 S L -1.0303
8 H L -1.1177
9 K L -1.3963
10 F L 0.3902
11 M L -0.2266
12 S L -0.5109
13 T L 0.0000
14 S L -0.8172
15 V L 0.0541
16 G L -1.0802
17 D L -1.9322
18 R L -2.6159
19 V L 0.0000
20 S L -0.6122
21 I L 0.0000
22 T L -0.8945
23 C L 0.0000
24 R L -2.0315
25 T L 0.0000
26 G L -0.8279
27 G L -0.7395
28 S L -1.3233
29 I L 0.0000
30 N L -1.8520
31 N L -1.8680
32 G L -1.5655
33 Y L 0.0000
34 D L 0.0000
35 W L 0.0000
36 Y L 0.2243
37 Q L 0.0000
38 E L -0.9740
39 K L -1.3132
40 P L -1.0442
41 G L -1.1648
42 Q L -1.5036
43 C L -0.4036
44 P L -0.6786
45 K L -0.6498
46 L L 0.1903
47 L L 0.0000
48 I L 0.0000
49 Y L -0.9097
50 R L -2.4312
51 G L -2.1894
52 R L -2.5275
53 R L -2.0276
54 W L -0.3247
55 L L 0.1789
56 N L -1.1997
57 G L -0.9525
58 V L 0.0000
59 P L -1.3316
60 D L -2.4991
61 R L -1.9310
62 L L 0.0000
63 T L -1.2333
64 G L -1.2599
65 S L -1.1866
66 G L -1.1519
67 S L -1.4621
68 G L -1.5718
69 T L -1.6897
70 D L -1.7486
71 F L 0.0000
72 T L -0.7449
73 L L 0.0000
74 T L 0.0000
75 I L 0.0000
76 S L -2.2206
77 N L -2.4655
78 V L 0.0000
79 E L -1.4882
80 S L -1.0491
81 E L -1.7747
82 D L 0.0000
83 L L -0.4640
84 A L 0.0000
85 D L -0.6766
86 Y L 0.0000
87 F L 0.1975
88 C L 0.0000
89 M L 0.5270
90 P L 0.0000
91 Y L -0.2380
92 V L 0.0253
93 G L -0.1021
94 Y L 0.0948
95 P L -0.5283
96 D L -1.5042
97 G L 0.0000
98 F L 0.8803
99 G L 0.0000
100 G L -0.5080
101 G L 0.0000
102 T L 0.0000
103 K L -0.7961
104 L L 0.0000
105 E L -1.1375
106 I L -0.9714
107 K L -1.6206
1 E H -2.2742
2 V H 0.0000
3 Q H -1.3990
4 L H 0.0000
5 V H 1.1131
6 E H 0.0000
7 S H -0.3094
8 G H -0.9733
9 G H -0.4533
10 G H 0.2468
11 L H 1.0998
12 V H -0.2634
13 K H -1.7785
14 P H -1.6859
15 G H -1.3790
16 G H -0.9326
17 S H -1.1060
18 L H -0.9070
19 K H -1.9438
20 V H 0.0000
21 S H -0.4081
22 C H 0.0000
23 A H -0.3200
24 A H 0.0000
25 S H -1.0404
26 G H -1.1735
27 Y H 0.0746
28 Y H 1.3190
29 F H 0.0000
30 N H -0.2161
31 L H 1.0779
32 D H 0.0000
33 V H 0.0623
34 L H 0.0000
35 S H 0.1911
36 W H 0.0000
37 V H 0.7634
38 R H 0.0000
39 Q H -0.9019
40 T H 0.0000
41 P H -2.0437
42 E H -3.1344
43 K H -3.2041
44 R H -2.6510
45 L H -0.0877
46 E H 0.0599
47 W H 0.8800
48 V H 0.0000
49 A H 0.0000
50 T H 0.3114
51 I H 0.0000
52 R H -0.2987
53 G H 0.0000
54 R H -0.9875
55 Y H 0.6130
56 G H 0.1114
57 L H 1.0104
58 T H 0.7296
59 Y H 0.3124
60 Y H -0.6241
61 P H -1.2189
62 D H -2.5275
63 S H -1.7759
64 V H 0.0000
65 K H -2.6162
66 G H -1.7489
67 R H -1.4310
68 F H 0.0000
69 T H -0.7317
70 I H 0.0000
71 S H -0.4440
72 R H -1.1733
73 D H -1.7201
74 N H -1.7788
75 A H -1.5556
76 K H -2.4323
77 N H -1.8601
78 T H -1.1857
79 L H 0.0000
80 Y H -0.5714
81 L H 0.0000
82 Q H -1.1340
83 M H 0.0000
84 S H -0.9434
85 S H -1.0488
86 L H 0.0000
87 R H -2.2516
88 S H -1.9578
89 E H -2.3480
90 D H 0.0000
91 T H -0.7133
92 A H 0.0000
93 M H 0.1002
94 Y H 0.0000
95 Y H 0.5704
96 C H 0.0000
97 A H 0.0000
98 R H 0.0000
99 T H 0.4344
100 D H 0.9491
101 A H 1.1546
102 L H 2.0364
103 F H 1.8274
104 G H 0.6824
105 T H 0.3586
106 G H 0.0000
107 P H 0.1530
108 W H 0.5753
109 G H 0.4608
110 A H 0.3471
111 G H 0.3549
112 T H -0.0107
113 T H 0.0515
114 V H 0.0000
115 T H -0.1736
116 V H 0.0000
117 S H -0.8418
118 S H -0.7119
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 -0.5357 4.1304 View CSV PDB
4.5 -0.5784 4.1078 View CSV PDB
5.0 -0.6276 4.0847 View CSV PDB
5.5 -0.673 4.0615 View CSV PDB
6.0 -0.7038 4.0383 View CSV PDB
6.5 -0.7134 4.0154 View CSV PDB
7.0 -0.704 3.9932 View CSV PDB
7.5 -0.6826 3.973 View CSV PDB
8.0 -0.6544 3.9574 View CSV PDB
8.5 -0.62 3.948 View CSV PDB
9.0 -0.5791 3.9439 View CSV PDB