Project name: 457c5b8202012f9

Status: done

Started: 2026-04-20 13:04:52
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASGFTFRNYVLSWVRQTPEKRLEWVATINGDYDYTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARLGWKDYGGYGSEWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCGGSPGLNIGAYWYQEKPGQCPKLLIYARGVYFDGVPDRLTGSGSGTDFTLTISNVESEDLADYFCGFGDRYAYGFGGGTKLEIK
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                                          (00:03:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/457c5b8202012f9/tmp/folded.pdb                (00:03:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:44)
Show buried residues
Minimal score value
-3.4236
Maximal score value
1.4268
Average score
-0.6212
Total score value
-141.6439
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 -1.4865
2 I L 0.2171
3 V L 1.3745
4 M L 0.4378
5 T L -0.3774
6 Q L -0.9718
7 S L -0.8971
8 H L -1.2888
9 K L -1.4851
10 F L 0.4003
11 M L -0.1252
12 S L -0.4015
13 T L 0.0000
14 S L -1.0052
15 V L -0.3736
16 G L -1.5201
17 D L -2.5894
18 R L -2.8990
19 V L 0.0000
20 S L -0.4734
21 I L 0.0000
22 T L -0.6710
23 C L 0.0000
24 G L -0.8152
25 G L -0.1132
26 S L -0.1279
27 P L -0.6019
28 G L -0.8193
29 L L -0.6780
30 N L -1.3545
31 I L -0.5361
32 G L -0.4750
33 A L 0.0000
34 Y L 0.0000
35 W L 0.0000
36 Y L 0.0000
37 Q L 0.0000
38 E L -1.3483
39 K L -1.5531
40 P L -1.0548
41 G L -1.2497
42 Q L -1.7626
43 C L -0.9763
44 P L 0.0000
45 K L -1.3697
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L 0.2874
50 A L -0.5350
51 R L -1.6621
52 G L -0.5047
53 V L 0.6731
54 Y L 0.4355
55 F L -0.0701
56 D L -1.5003
57 G L -1.2675
58 V L -0.8790
59 P L -1.1378
60 D L -2.0080
61 R L -1.8603
62 L L 0.0000
63 T L -0.6329
64 G L 0.0000
65 S L -1.0958
66 G L -1.3926
67 S L -1.3117
68 G L -1.1722
69 T L -1.2962
70 D L -2.0978
71 F L -1.2270
72 T L -0.6916
73 L L 0.0000
74 T L 0.0000
75 I L 0.0000
76 S L -2.3690
77 N L -2.6688
78 V L 0.0000
79 E L -1.7652
80 S L -1.2096
81 E L -2.0497
82 D L 0.0000
83 L L -0.7598
84 A L 0.0000
85 D L -0.9646
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 G L 0.0000
90 F L 0.0000
91 G L 0.0000
92 D L -0.7874
93 R L -0.5001
94 Y L 0.2989
95 A L -0.2239
96 Y L 0.0000
97 G L 0.0000
98 F L 0.0623
99 G L 0.0000
100 G L -1.9286
101 G L 0.0000
102 T L 0.0000
103 K L -0.9349
104 L L 0.0000
105 E L -0.6718
106 I L -0.4323
107 K L -1.4654
1 E H -2.1813
2 V H -1.5072
3 Q H -1.3266
4 L H 0.0000
5 V H 1.4268
6 E H 0.0000
7 S H -0.2279
8 G H -0.9345
9 G H -0.3897
10 G H 0.3074
11 L H 1.1189
12 V H -0.2838
13 K H -1.8243
14 P H -1.7972
15 G H -1.4422
16 G H -0.9925
17 S H -1.1609
18 L H -0.8928
19 K H -1.8734
20 V H 0.0000
21 S H -0.3414
22 C H 0.0000
23 A H -0.0571
24 A H 0.0000
25 S H -1.0653
26 G H -1.3442
27 F H -0.8770
28 T H -0.8118
29 F H 0.0000
30 R H -2.1192
31 N H -1.3026
32 Y H -0.6370
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 0.0000
41 P H -2.1075
42 E H -3.2364
43 K H -3.4236
44 R H -3.3109
45 L H 0.0000
46 E H -0.8945
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 N H -0.2002
53 G H 0.0000
54 D H -0.9536
55 Y H 0.2409
56 D H -0.6956
57 Y H 0.8418
58 T H 0.5148
59 Y H 0.0986
60 Y H -0.9784
61 P H -1.7705
62 D H -2.8745
63 S H -2.0286
64 V H 0.0000
65 K H -2.6368
66 G H -1.7397
67 R H -1.4447
68 F H 0.0000
69 T H -0.8020
70 I H 0.0000
71 S H -0.5403
72 R H -1.2172
73 D H -1.5190
74 N H -1.8878
75 A H -1.4100
76 K H -2.1621
77 N H -1.8232
78 T H -0.9865
79 L H 0.0000
80 Y H -0.5071
81 L H 0.0000
82 Q H -1.2806
83 M H 0.0000
84 S H -1.0350
85 S H -1.0622
86 L H 0.0000
87 R H -2.4558
88 S H -2.0567
89 E H -2.4126
90 D H 0.0000
91 T H -0.7248
92 A H 0.0000
93 M H 0.0411
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 G H 0.0000
101 W H 0.2329
102 K H -0.0326
103 D H -0.0756
104 Y H 0.9808
105 G H 0.3892
106 G H 0.1051
107 Y H 0.4453
108 G H 0.0000
109 S H -0.2839
110 E H -0.6195
111 W H -0.1303
112 G H 0.0000
113 A H 0.0980
114 G H 0.2446
115 T H 0.0600
116 T H 0.1136
117 V H 0.0000
118 T H -0.1695
119 V H 0.0000
120 S H -0.8693
121 S H -0.8672
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 -0.5591 2.1037 View CSV PDB
4.5 -0.6116 2.014 View CSV PDB
5.0 -0.6732 1.9056 View CSV PDB
5.5 -0.7323 1.8322 View CSV PDB
6.0 -0.7774 1.7869 View CSV PDB
6.5 -0.8016 1.7414 View CSV PDB
7.0 -0.8071 1.696 View CSV PDB
7.5 -0.8014 1.6809 View CSV PDB
8.0 -0.7896 1.9901 View CSV PDB
8.5 -0.7712 2.2938 View CSV PDB
9.0 -0.7441 2.5941 View CSV PDB