Project name: 99154c05967f2d1

Status: done

Started: 2026-04-21 06:33:40
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASEFGFTGYVLSWVRQTPEKRLEWVATIDFEVGYTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARDFDGLSYFWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCGGSDNFGNYYYWYQEKPGQCPKLLIYYTYTLRSGVPDRLTGSGSGTDFTLTISNVESEDLADYFCDGFSDYEYGFGGGTKLEIK
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                                          (00:02:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/99154c05967f2d1/tmp/folded.pdb                (00:02:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:16)
Show buried residues
Minimal score value
-2.9313
Maximal score value
1.6098
Average score
-0.5879
Total score value
-131.6965
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 -1.8025
2 I L 0.0000
3 V L 0.8552
4 M L 0.0000
5 T L -0.2772
6 Q L -1.1850
7 S L -0.8694
8 H L -1.2270
9 K L -1.4042
10 F L 0.3380
11 M L -0.2575
12 S L -0.6980
13 T L 0.0000
14 S L -1.0936
15 V L -0.1802
16 G L -1.6452
17 D L -2.7453
18 R L -2.9313
19 V L 0.0000
20 S L -0.4762
21 I L 0.0000
22 T L -0.7560
23 C L 0.0000
24 G L -1.3239
25 G L -1.0914
26 S L -1.2574
27 D L -2.5389
28 N L -2.7734
29 F L -1.5071
30 G L -1.6906
31 N L -0.9230
32 Y L -0.0341
33 Y 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 0.0000
39 K L -1.3246
40 P L -0.8565
41 G L -1.0540
42 Q L -1.3381
43 C L -0.7071
44 P L 0.0000
45 K L -1.3623
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L 0.6130
50 Y L 0.6478
51 T L 0.0000
52 Y L 1.1334
53 T L 0.7385
54 L L -0.0368
55 R L -0.9164
56 S L -0.7056
57 G L -0.8805
58 V L -0.7537
59 P L -1.1911
60 D L -2.0168
61 R L -1.7385
62 L L 0.0000
63 T L -0.1779
64 G L 0.0000
65 S L -0.4023
66 G L -1.3012
67 S L -1.6563
68 G L -2.0938
69 T L -2.4867
70 D L -2.7051
71 F L 0.0000
72 T L -0.5245
73 L L 0.0000
74 T L -0.6658
75 I L 0.0000
76 S L -2.2155
77 N L -2.5103
78 V L 0.0000
79 E L -1.5538
80 S L -1.1526
81 E L -1.9526
82 D L 0.0000
83 L L -0.9722
84 A L 0.0000
85 D L 0.0000
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 D L 0.0000
90 G L 0.0000
91 F L -0.1629
92 S L -1.0748
93 D L -1.6712
94 Y L -0.7057
95 E L -1.1169
96 Y L 0.0000
97 G L 0.0000
98 F L 0.0000
99 G L 0.0000
100 G L -1.4213
101 G L 0.0000
102 T L 0.0000
103 K L -0.8524
104 L L 0.0000
105 E L -1.5630
106 I L -0.7636
107 K L -1.6443
1 E H -2.2067
2 V H 0.0000
3 Q H -1.6527
4 L H 0.0000
5 V H 0.6518
6 E H 0.0000
7 S H -0.3622
8 G H -0.8295
9 G H -0.3406
10 G H 0.3137
11 L H 1.1155
12 V H -0.2521
13 K H -1.7776
14 P H -1.7015
15 G H -1.3578
16 G H -0.9299
17 S H -1.0436
18 L H -0.7491
19 K H -1.6300
20 V H 0.0000
21 S H -0.3648
22 C H 0.0000
23 A H -0.4220
24 A H -0.7990
25 S H -1.0824
26 E H -2.0423
27 F H -0.5882
28 G H -0.6974
29 F H 0.0000
30 T H -0.5054
31 G H -0.1321
32 Y H 0.3806
33 V H 0.4899
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 -1.4859
41 P H -1.6347
42 E H -2.5472
43 K H -2.0789
44 R H -1.8221
45 L H 0.0000
46 E H -0.6626
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 0.6325
53 F H 0.4732
54 E H -0.6387
55 V H 1.3208
56 G H 0.8806
57 Y H 1.6098
58 T H 1.0558
59 Y H 0.0309
60 Y H -1.0165
61 P H 0.0000
62 D H -2.8357
63 S H -1.9498
64 V H 0.0000
65 K H -2.6119
66 G H -1.7482
67 R H -1.4526
68 F H 0.0000
69 T H -0.7293
70 I H 0.0000
71 S H -0.2556
72 R H -1.0054
73 D H -1.3851
74 N H -1.7251
75 A H -1.3441
76 K H -2.2124
77 N H -1.6952
78 T H -0.9479
79 L H 0.0000
80 Y H -0.3512
81 L H 0.0000
82 Q H -1.0506
83 M H 0.0000
84 S H -0.9481
85 S H -1.0439
86 L H 0.0000
87 R H -2.3707
88 S H -2.0004
89 E H -2.3681
90 D H 0.0000
91 T H -0.7001
92 A H 0.0000
93 M H 0.1745
94 Y H 0.0000
95 Y H 0.0000
96 C H 0.0000
97 A H 0.0000
98 R H 0.3832
99 D H 0.0000
100 F H 1.2786
101 D H -0.7230
102 G H -0.0879
103 L H 0.2599
104 S H 0.0015
105 Y H 0.0000
106 F H -0.0894
107 W H -0.0037
108 G H 0.0000
109 A H 0.1147
110 G H 0.2349
111 T H -0.0127
112 T H 0.1295
113 V H 0.0000
114 T H -0.1574
115 V H 0.0000
116 S H -0.6500
117 S H -0.8282
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 -0.4223 4.4953 View CSV PDB
4.5 -0.483 4.3427 View CSV PDB
5.0 -0.5561 4.1543 View CSV PDB
5.5 -0.6286 3.9504 View CSV PDB
6.0 -0.6875 3.7411 View CSV PDB
6.5 -0.7245 3.5302 View CSV PDB
7.0 -0.7398 3.3193 View CSV PDB
7.5 -0.7409 3.1098 View CSV PDB
8.0 -0.7341 2.9056 View CSV PDB
8.5 -0.7203 2.7162 View CSV PDB
9.0 -0.6975 2.5615 View CSV PDB