Project name: 955a1219dee48ae

Status: done

Started: 2026-04-21 06:25:57
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASGFTFDQYVLSWVRQTPEKRLEWVATINYGDGETYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARVGYGGNLHMFGYWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCNSGRYGSGWWPWYQEKPGQCPKLLIYGGNGYYAGVPDRLTGSGSGTDFTLTISNVESEDLADYFCLTNSDVGYPFGGGTKLEIK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/955a1219dee48ae/tmp/folded.pdb                (00:02:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:05)
Show buried residues
Minimal score value
-2.912
Maximal score value
1.4774
Average score
-0.6428
Total score value
-146.5621
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 -1.1462
2 I L 0.2320
3 V L 1.0553
4 M L 0.0000
5 T L -0.3531
6 Q L -0.9453
7 S L -0.8086
8 H L -1.1518
9 K L -1.3688
10 F L 0.4586
11 M L -0.1834
12 S L -0.5562
13 T L 0.0000
14 S L -1.0896
15 V L -0.3333
16 G L -1.5315
17 D L -2.4621
18 R L -2.8182
19 V L 0.0000
20 S L -0.5813
21 I L 0.0000
22 T L -0.6372
23 C L 0.0000
24 N L -1.0635
25 S L 0.0000
26 G L -0.9350
27 R L -1.8584
28 Y L -1.0541
29 G L -1.3882
30 S L -0.9659
31 G L -0.7089
32 W L -0.2128
33 W L -0.4509
34 P 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 -1.2430
40 P L -0.7964
41 G L -1.0225
42 Q L -1.3067
43 C L -0.7073
44 P L 0.0000
45 K L -1.2165
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L -0.2250
50 G L -0.6713
51 G L -0.8826
52 N L -1.2803
53 G L -0.5213
54 Y L -0.1066
55 Y L 0.0539
56 A L 0.1158
57 G L -0.4151
58 V L -0.3828
59 P L -0.9271
60 D L -1.9120
61 R L -1.8108
62 L L 0.0000
63 T L -0.7877
64 G L -0.5678
65 S L -0.8703
66 G L -1.1440
67 S L -1.1019
68 G L -1.4738
69 T L -1.6611
70 D L -1.8664
71 F L 0.0000
72 T L -0.5158
73 L L 0.0000
74 T L -0.6835
75 I L 0.0000
76 S L -2.1664
77 N L -2.4626
78 V L 0.0000
79 E L -1.7227
80 S L -1.2005
81 E L -1.9876
82 D L 0.0000
83 L L -0.7891
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 L L 0.0000
90 T L 0.0000
91 N L -0.4096
92 S L -0.3429
93 D L -0.9622
94 V L 0.5210
95 G L 0.0032
96 Y L 0.0182
97 P L 0.2791
98 F L 0.0000
99 G L 0.0000
100 G L -1.6695
101 G L 0.0000
102 T L 0.0000
103 K L -0.7463
104 L L 0.0000
105 E L -1.1119
106 I L -0.8926
107 K L -1.6275
1 E H -2.0480
2 V H -1.0615
3 Q H -0.8532
4 L H 0.0000
5 V H 1.4774
6 E H 0.0000
7 S H -0.2388
8 G H -0.9479
9 G H -0.4085
10 G H 0.2947
11 L H 1.1160
12 V H -0.2722
13 K H -1.8245
14 P H -1.7965
15 G H -1.4311
16 G H -0.9624
17 S H -1.1081
18 L H -0.8822
19 K H -1.8895
20 V H 0.0000
21 S H -0.3454
22 C H 0.0000
23 A H -0.0002
24 A H 0.0000
25 S H -0.9364
26 G H -1.2227
27 F H -0.6768
28 T H -0.5840
29 F H 0.0000
30 D H -1.4049
31 Q H -0.7633
32 Y H 0.0651
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 -1.8575
41 P H -1.8879
42 E H -2.9120
43 K H -2.7810
44 R H -2.7263
45 L H 0.0000
46 E H -0.7720
47 W H -0.0181
48 V H 0.0000
49 A H 0.0000
50 T H 0.0000
51 I H 0.0000
52 N H -0.9038
53 Y H -0.6801
54 G H -1.6120
55 D H -2.4944
56 G H -1.8586
57 E H -2.1772
58 T H -0.8167
59 Y H -0.0064
60 Y H -0.4112
61 P H -0.9702
62 D H -2.5185
63 S H -1.7903
64 V H 0.0000
65 K H -2.5803
66 G H -1.6984
67 R H -1.3534
68 F H 0.0000
69 T H -0.7629
70 I H 0.0000
71 S H -0.8418
72 R H -1.2084
73 D H -1.6841
74 N H -2.0628
75 A H -1.4402
76 K H -2.2587
77 N H -1.7702
78 T H -0.9716
79 L H 0.0000
80 Y H -0.5093
81 L H 0.0000
82 Q H -1.2792
83 M H 0.0000
84 S H -0.9722
85 S H -1.0233
86 L H 0.0000
87 R H -2.4062
88 S H -2.0408
89 E H -2.3962
90 D H 0.0000
91 T H -0.7347
92 A H 0.0000
93 M H 0.0507
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 V H 0.0000
100 G H 0.0000
101 Y H 0.7177
102 G H -0.2145
103 G H -0.4749
104 N H -0.7448
105 L H -0.1431
106 H H -0.4492
107 M H 0.0000
108 F H 0.0000
109 G H -0.1774
110 Y H 0.2469
111 W H 0.0000
112 G H 0.0000
113 A H 0.1672
114 G H 0.2351
115 T H 0.0418
116 T H 0.0684
117 V H 0.0000
118 T H -0.1862
119 V H 0.0000
120 S H -0.8895
121 S H -0.8583
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 -0.5356 1.6562 View CSV PDB
4.5 -0.5882 1.382 View CSV PDB
5.0 -0.648 1.3636 View CSV PDB
5.5 -0.7038 1.3867 View CSV PDB
6.0 -0.7455 1.4249 View CSV PDB
6.5 -0.7677 1.4737 View CSV PDB
7.0 -0.7718 1.6196 View CSV PDB
7.5 -0.7639 1.9048 View CSV PDB
8.0 -0.7486 2.2022 View CSV PDB
8.5 -0.7264 2.5031 View CSV PDB
9.0 -0.6962 2.8022 View CSV PDB