Project name: ce7d5950b169efd

Status: done

Started: 2026-04-21 06:33:18
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASAFGFGYYVLSWVRQTPEKRLEWVATINLDAGVTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARDYVAGKGDYFYWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCGYNNGRDLDSYWYQEKPGQCPKLLIYGGASRGYGVPDRLTGSGSGTDFTLTISNVESEDLADYFCATYSLNSYAFGGGTKLEIK
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                                          (00:02:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ce7d5950b169efd/tmp/folded.pdb                (00:02:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:22)
Show buried residues
Minimal score value
-3.9016
Maximal score value
1.345
Average score
-0.6827
Total score value
-154.9795
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 -1.7949
2 I L -0.6009
3 V L 0.7912
4 M L 0.0000
5 T L -0.5730
6 Q L -1.2500
7 S L -0.9674
8 H L -1.4570
9 K L -1.5459
10 F L 0.3493
11 M L -0.0807
12 S L -0.4961
13 T L 0.0000
14 S L -1.0672
15 V L -0.2510
16 G L -1.4738
17 D L -2.4914
18 R L -2.8258
19 V L 0.0000
20 S L -0.5171
21 I L 0.0000
22 T L -0.8109
23 C L 0.0000
24 G L -1.3093
25 Y L 0.0000
26 N L -2.1785
27 N L -2.8604
28 G L -3.0147
29 R L -3.9016
30 D L -3.5649
31 L L -2.4259
32 D L -1.8435
33 S 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 -1.4594
40 P L -1.0020
41 G L -1.2195
42 Q L -1.6683
43 C L -0.7370
44 P L 0.0000
45 K L -1.0273
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L -0.8054
50 G L -1.0937
51 G L -0.7982
52 A L -0.5780
53 S L -0.6942
54 R L -1.1190
55 G L -0.3726
56 Y L 0.6773
57 G L -0.1495
58 V L -0.5672
59 P L -1.0769
60 D L -2.1540
61 R L -1.7896
62 L L 0.0000
63 T L -0.7715
64 G L 0.0000
65 S L -0.7845
66 G L -1.7301
67 S L -1.6617
68 G L -2.5123
69 T L -2.8976
70 D L -2.8085
71 F L 0.0000
72 T L -0.7328
73 L L 0.0000
74 T L -0.6733
75 I L 0.0000
76 S L -2.1854
77 N L -2.4290
78 V L 0.0000
79 E L -1.6354
80 S L -1.2902
81 E L -1.8866
82 D L 0.0000
83 L L -0.6778
84 A L 0.0000
85 D L -0.6764
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 A L 0.0000
90 T L 0.0000
91 Y L 0.1614
92 S L 0.4433
93 L L 1.3319
94 N L 0.3571
95 S L 0.0274
96 Y L 0.0000
97 A L 0.0000
98 F L 0.0000
99 G L 0.0000
100 G L -1.8062
101 G L 0.0000
102 T L 0.0000
103 K L -0.7083
104 L L 0.0000
105 E L -1.0686
106 I L -1.1546
107 K L -1.6300
1 E H -1.9783
2 V H -0.9706
3 Q H -0.9280
4 L H 0.0000
5 V H 1.3450
6 E H 0.0000
7 S H -0.2174
8 G H -0.9183
9 G H -0.3810
10 G H 0.2990
11 L H 1.1045
12 V H -0.3510
13 K H -1.9025
14 P H -1.9433
15 G H -1.5672
16 G H -1.0519
17 S H -1.1442
18 L H -0.8262
19 K H -1.7452
20 V H 0.0000
21 S H -0.2697
22 C H 0.0000
23 A H -0.0527
24 A H 0.0000
25 S H -0.7860
26 A H -0.7508
27 F H -0.3377
28 G H -0.1855
29 F H 0.0000
30 G H -0.2728
31 Y H 1.0961
32 Y H 0.0000
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 -1.8830
41 P H -1.9099
42 E H -2.9696
43 K H -2.8388
44 R H -2.8823
45 L H 0.0000
46 E H -0.8078
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 0.0096
53 L H -0.1853
54 D H -1.6273
55 A H -0.9056
56 G H -0.5149
57 V H 0.5204
58 T H 0.4378
59 Y H 0.1671
60 Y H -0.9235
61 P H -1.7648
62 D H -2.8044
63 S H -1.8351
64 V H 0.0000
65 K H -2.6409
66 G H -1.7650
67 R H -1.4718
68 F H 0.0000
69 T H -0.7565
70 I H 0.0000
71 S H -0.2128
72 R H 0.0000
73 D H -1.5852
74 N H -1.8076
75 A H -1.4222
76 K H -2.2731
77 N H -1.7891
78 T H -0.9046
79 L H 0.0000
80 Y H -0.3149
81 L H 0.0000
82 Q H -1.0986
83 M H 0.0000
84 S H -1.0485
85 S H -1.2064
86 L H 0.0000
87 R H -2.8418
88 S H -2.2427
89 E H -2.5371
90 D H 0.0000
91 T H -0.7915
92 A H 0.0000
93 M H 0.1206
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 D H 0.2597
100 Y H 0.3466
101 V H 1.0635
102 A H 0.2342
103 G H -0.8286
104 K H -1.7733
105 G H -1.0320
106 D H -0.5719
107 Y H -0.0440
108 F H 0.0000
109 Y H -0.0071
110 W H 0.0000
111 G H 0.0000
112 A H 0.1715
113 G H 0.3769
114 T H 0.0696
115 T H 0.1263
116 V H 0.0000
117 T H -0.2221
118 V H 0.0000
119 S H -1.0156
120 S H -0.8948
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 -0.6137 1.8061 View CSV PDB
4.5 -0.6673 1.7489 View CSV PDB
5.0 -0.7289 1.6896 View CSV PDB
5.5 -0.7869 1.6296 View CSV PDB
6.0 -0.8298 1.6032 View CSV PDB
6.5 -0.8514 1.5966 View CSV PDB
7.0 -0.8545 1.5901 View CSV PDB
7.5 -0.8463 1.7404 View CSV PDB
8.0 -0.8313 2.0475 View CSV PDB
8.5 -0.8089 2.3471 View CSV PDB
9.0 -0.7774 2.64 View CSV PDB