Project name: 5f0b083394243c9

Status: done

Started: 2026-04-12 19:37:41
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASEFIFGRAVLSWVRQTPEKRLEWVATIRNGERDTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARGYLAGGDMYDWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCSGGVNLGNFGGWYQEKPGQCPKLLIYGNATGAAGVPDRLTGSGSGTDFTLTISNVESEDLADYFCFDWYIGGRTFGGGTKLEIK
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]                                                (00:00:13)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:13)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:13)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:13)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:14)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5f0b083394243c9/tmp/folded.pdb                (00:02:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:58)
Show buried residues
Minimal score value
-3.2339
Maximal score value
2.3687
Average score
-0.5289
Total score value
-119.5234
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 E H -2.2728
2 V H -1.6024
3 Q H -1.5378
4 L H 0.0000
5 V H 0.8784
6 E H 0.0000
7 S H -0.3711
8 G H -0.9539
9 G H -0.4768
10 G H 0.2099
11 L H 1.1037
12 V H -0.2170
13 K H -1.7890
14 P H -1.7780
15 G H -1.4422
16 G H -1.1295
17 S H -1.2014
18 L H -0.9761
19 K H -1.9382
20 V H 0.0000
21 S H -0.3487
22 C H 0.0000
23 A H -0.2590
24 A H -0.7046
25 S H -1.1399
26 E H -1.9033
27 F H -0.2319
28 I H 0.9735
29 F H 0.0000
30 G H -1.4716
31 R H -2.1407
32 A H 0.0000
33 V H -0.4611
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 -1.3448
40 T H 0.0000
41 P H -2.0338
42 E H -3.1033
43 K H -3.2339
44 R H -2.6224
45 L H 0.0000
46 E H -0.5855
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 R H -2.2985
53 N H -3.2294
54 G H -3.0345
55 E H -3.1169
56 R H -3.0724
57 D H -2.0356
58 T H -1.1098
59 Y H -0.0214
60 Y H -0.7038
61 P H -1.5253
62 D H -2.7798
63 S H -1.8861
64 V H 0.0000
65 K H -2.5367
66 G H -1.6658
67 R H -1.1973
68 F H 0.0000
69 T H -0.7874
70 I H 0.0000
71 S H -0.5912
72 R H 0.0000
73 D H -1.8188
74 N H -2.4358
75 A H -1.7277
76 K H -2.5239
77 N H -1.9832
78 T H -1.1183
79 L H 0.0000
80 Y H -0.3663
81 L H 0.0000
82 Q H -1.3477
83 M H 0.0000
84 S H -1.0448
85 S H -1.0692
86 L H 0.0000
87 R H -2.3152
88 S H -1.9717
89 E H -2.3356
90 D H 0.0000
91 T H -0.6475
92 A H 0.0000
93 M H -0.0684
94 Y H 0.0000
95 Y H 0.0000
96 C H 0.0000
97 A H 0.0000
98 R H 0.1070
99 G H 0.0000
100 Y H 1.6462
101 L H 1.9308
102 A H 0.8877
103 G H 1.2040
104 G H 0.0000
105 D H 0.0000
106 M H 0.0000
107 Y H 0.0626
108 D H -0.3181
109 W H -0.0869
110 G H 0.0000
111 A H 0.0921
112 G H 0.2230
113 T H -0.0559
114 T H 0.0390
115 V H 0.0000
116 T H -0.1316
117 V H 0.0000
118 S H -0.9488
119 S H -0.8055
1 D L -1.4096
2 I L 0.7248
3 V L 1.6248
4 M L 0.0000
5 T L -0.2567
6 Q L -0.8281
7 S L -0.6993
8 H L -1.0360
9 K L -1.3207
10 F L 0.4618
11 M L -0.0236
12 S L -0.4867
13 T L 0.0000
14 S L -0.7658
15 V L 0.0078
16 G L -1.0619
17 D L -1.8373
18 R L -2.5527
19 V L 0.0000
20 S L -0.5876
21 I L 0.0000
22 T L -0.4857
23 C L 0.0000
24 S L -0.3253
25 G L 0.2855
26 G L 1.2886
27 V L 2.3687
28 N L 1.9453
29 L L 1.8284
30 G L 1.0880
31 N L 0.0000
32 F L 1.7925
33 G L 0.0000
34 G L 0.0000
35 W L 0.0000
36 Y L 0.0000
37 Q L -0.8422
38 E L -1.2687
39 K L -1.6767
40 P L -1.1047
41 G L -1.3129
42 Q L -1.8017
43 C L -0.9282
44 P L 0.0000
45 K L -1.2297
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L 0.4439
50 G L 0.1223
51 N L -0.0369
52 A L -0.1584
53 T L -0.3837
54 G L -0.7379
55 A L 0.0000
56 A L -0.2490
57 G L -0.7042
58 V L -0.6897
59 P L -1.1168
60 D L -2.0970
61 R L -1.8741
62 L L 0.0000
63 T L -0.7473
64 G L -0.4462
65 S L -0.4502
66 G L -0.6284
67 S L -0.7134
68 G L -0.6240
69 T L 0.0454
70 D L -0.7764
71 F L 0.0000
72 T L -0.4744
73 L L 0.0000
74 T L -0.7147
75 I L 0.0000
76 S L -2.2008
77 N L -2.2845
78 V L 0.0000
79 E L -1.5200
80 S L -1.3835
81 E L -1.8699
82 D L 0.0000
83 L L -0.6327
84 A L 0.0000
85 D L -1.1005
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 F L 0.0000
90 D L 0.0000
91 W L 1.5468
92 Y L 2.0232
93 I L 2.2213
94 G L 0.7025
95 G L 0.5444
96 R L 0.0000
97 T L 0.0000
98 F L 0.0000
99 G L 0.0000
100 G L -1.2405
101 G L 0.0000
102 T L 0.0000
103 K L -0.7798
104 L L 0.0000
105 E L -0.9239
106 I L -1.0128
107 K L -1.5504
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 -0.5039 4.5755 View CSV PDB
4.5 -0.5485 4.5564 View CSV PDB
5.0 -0.5997 4.5365 View CSV PDB
5.5 -0.6467 4.5163 View CSV PDB
6.0 -0.6791 4.4961 View CSV PDB
6.5 -0.69 4.476 View CSV PDB
7.0 -0.6801 4.4562 View CSV PDB
7.5 -0.6564 4.4374 View CSV PDB
8.0 -0.6247 4.4211 View CSV PDB
8.5 -0.587 4.4095 View CSV PDB
9.0 -0.543 4.4033 View CSV PDB