Project name: e9b6c936de5c0b3

Status: done

Started: 2026-04-20 13:11:44
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASGFAYGGYVLSWVRQTPEKRLEWVATIDVGGADTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARALYYYDTYFLYGWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCSAAQGPLSGLHWYQEKPGQCPKLLIYGGSHRVDGVPDRLTGSGSGTDFTLTISNVESEDLADYFCGQLNGYDLGFGGGTKLEIK
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                                          (00:02:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e9b6c936de5c0b3/tmp/folded.pdb                (00:02:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:02)
Show buried residues
Minimal score value
-2.8522
Maximal score value
1.6097
Average score
-0.6021
Total score value
-137.2732
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 -1.7536
2 I L -0.3174
3 V L 1.1964
4 M L 0.0000
5 T L -0.3225
6 Q L -1.1118
7 S L -0.8308
8 H L -1.2861
9 K L -1.4723
10 F L 0.3821
11 M L -0.2090
12 S L -0.5172
13 T L 0.0000
14 S L -0.7972
15 V L -0.0104
16 G L -1.3180
17 D L -2.0950
18 R L -2.6467
19 V L 0.0000
20 S L -0.5902
21 I L 0.0000
22 T L -0.7167
23 C L 0.0000
24 S L -0.8157
25 A L -0.4331
26 A L -0.2452
27 Q L -1.0465
28 G L -1.1243
29 P L -1.1511
30 L L 0.0000
31 S L -0.7777
32 G L 0.0000
33 L L 0.0000
34 H 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 -1.3183
40 P L -0.8400
41 G L -1.0282
42 Q L -1.3343
43 C L -0.7915
44 P L 0.0000
45 K L -1.3814
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L -0.0951
50 G L -0.0851
51 G L 0.0000
52 S L -0.7349
53 H L -1.0973
54 R L -1.9249
55 V L 0.0000
56 D L -2.2444
57 G L -1.6282
58 V L -1.3167
59 P L -1.3653
60 D L -2.1389
61 R L 0.0000
62 L L 0.0000
63 T L -0.7815
64 G L 0.0000
65 S L -0.8243
66 G L -1.2856
67 S L -1.2042
68 G L -1.2227
69 T L -1.5421
70 D L -2.0269
71 F L 0.0000
72 T L -0.6828
73 L L 0.0000
74 T L 0.0000
75 I L 0.0000
76 S L -2.1380
77 N L -2.4922
78 V L 0.0000
79 E L -1.5466
80 S L -1.1237
81 E L -1.9376
82 D L 0.0000
83 L L -0.8541
84 A L 0.0000
85 D L -0.8980
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 G L 0.0000
90 Q L 0.0000
91 L L 0.0000
92 N L -2.1988
93 G L -1.6051
94 Y L -0.8727
95 D L -1.5794
96 L L 0.0000
97 G L 0.0000
98 F L 0.2253
99 G L 0.0000
100 G L -1.5246
101 G L 0.0000
102 T L 0.0000
103 K L -0.9214
104 L L 0.0000
105 E L -1.0548
106 I L -0.6969
107 K L -1.5291
1 E H -2.1324
2 V H -1.2491
3 Q H -1.2399
4 L H 0.0000
5 V H 1.4193
6 E H 0.0000
7 S H -0.1559
8 G H -0.7130
9 G H -0.3691
10 G H 0.2851
11 L H 1.0618
12 V H -0.2581
13 K H -1.7672
14 P H -1.6858
15 G H -1.3040
16 G H -0.8869
17 S H -1.0159
18 L H -0.7554
19 K H -1.6089
20 V H 0.0000
21 S H -0.1807
22 C H 0.0000
23 A H -0.0697
24 A H 0.0000
25 S H -1.0384
26 G H -1.2706
27 F H -0.5554
28 A H -0.2181
29 Y H 0.0000
30 G H -0.5883
31 G H -0.2400
32 Y H 0.4995
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 -1.8452
42 E H -2.8522
43 K H -2.7721
44 R H -2.2852
45 L H 0.0000
46 E H -0.6669
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 -0.5290
53 V H 0.0732
54 G H -0.7422
55 G H -0.9610
56 A H -0.9929
57 D H -1.7885
58 T H -0.7282
59 Y H -0.6138
60 Y H -0.9479
61 P H -1.8504
62 D H -2.7940
63 S H -1.8263
64 V H 0.0000
65 K H -2.6510
66 G H -1.7513
67 R H -1.4367
68 F H 0.0000
69 T H -0.7284
70 I H 0.0000
71 S H -0.5827
72 R H -0.9335
73 D H -1.6074
74 N H -1.7849
75 A H -1.4866
76 K H -2.3653
77 N H -1.8699
78 T H -0.9969
79 L H 0.0000
80 Y H -0.2383
81 L H 0.0000
82 Q H -1.0195
83 M H 0.0000
84 S H -0.9080
85 S H -0.9711
86 L H 0.0000
87 R H -2.3213
88 S H -2.0030
89 E H -2.3857
90 D H 0.0000
91 T H -0.7152
92 A H 0.0000
93 M H 0.0814
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 A H 0.0000
100 L H 1.3248
101 Y H 1.6097
102 Y H 1.1104
103 Y H 0.8826
104 D H -1.0362
105 T H 0.0000
106 Y H 0.4250
107 F H 0.0000
108 L H 0.0000
109 Y H 0.5026
110 G H -0.4255
111 W H 0.0000
112 G H 0.0000
113 A H 0.1471
114 G H 0.2607
115 T H 0.0742
116 T H 0.1001
117 V H 0.0000
118 T H -0.1555
119 V H 0.0000
120 S H -0.9056
121 S H -0.7003
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 -0.487 2.208 View CSV PDB
4.5 -0.5402 2.1221 View CSV PDB
5.0 -0.6005 2.0232 View CSV PDB
5.5 -0.657 1.9192 View CSV PDB
6.0 -0.6993 1.8134 View CSV PDB
6.5 -0.7214 1.7073 View CSV PDB
7.0 -0.7264 1.6014 View CSV PDB
7.5 -0.7217 1.7129 View CSV PDB
8.0 -0.711 2.0221 View CSV PDB
8.5 -0.6932 2.3265 View CSV PDB
9.0 -0.666 2.6266 View CSV PDB