Project name: decb8a4fcbc8094

Status: done

Started: 2026-04-20 06:18:37
Chain sequence(s) H: EVQLVESGGGLVKPGGSLKVSCAASGFTGYPNVLSWVRQTPEKRLEWVATINGNAGFTYYPDSVKGRFTISRDNAKNTLYLQMSSLRSEDTAMYYCARGAYANYLAFDYWGAGTTVTVSS
L: DIVMTQSHKFMSTSVGDRVSITCGSSGYYYNNFGWYQEKPGQCPKLLIYLNNYRDDGVPDRLTGSGSGTDFTLTISNVESEDLADYFCFYGANDYYTFGGGTKLEIK
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                                          (00:02:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/decb8a4fcbc8094/tmp/folded.pdb                (00:02:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:25)
Show buried residues
Minimal score value
-3.2281
Maximal score value
2.0068
Average score
-0.5748
Total score value
-130.4752
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 -1.4868
2 I L 0.0000
3 V L 1.2037
4 M L 0.0000
5 T L -0.2726
6 Q L -0.7413
7 S L -1.0387
8 H L -1.4617
9 K L -1.5925
10 F L 0.2780
11 M L -0.1683
12 S L -0.4560
13 T L 0.0000
14 S L -0.9315
15 V L -0.1034
16 G L -1.4356
17 D L -2.5194
18 R L -2.8679
19 V L 0.0000
20 S L -0.5030
21 I L 0.0000
22 T L -0.7778
23 C L 0.0000
24 G L -0.8631
25 S L -0.1044
26 S L -0.0550
27 G L 0.2273
28 Y L 1.3071
29 Y L 2.0068
30 Y L 1.5968
31 N L 0.1987
32 N L 0.0000
33 F L 0.0000
34 G 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 -1.4634
40 P L -0.9928
41 G L -1.2212
42 Q L -1.6954
43 C L -0.8053
44 P L 0.0000
45 K L -1.3030
46 L L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L 0.0000
50 L L 0.2403
51 N L -0.8476
52 N L -0.9359
53 Y L 0.1809
54 R L -1.2457
55 D L -1.4742
56 D L -2.1602
57 G L -1.6820
58 V L -1.3793
59 P L -1.5018
60 D L -2.2444
61 R L -1.7842
62 L L 0.0000
63 T L -0.7999
64 G L 0.0000
65 S L -0.9572
66 G L -1.5880
67 S L -1.3374
68 G L -1.2865
69 T L -1.3701
70 D L -2.3019
71 F L 0.0000
72 T L -0.8592
73 L L 0.0000
74 T L -0.6881
75 I L 0.0000
76 S L -2.3145
77 N L -2.6538
78 V L 0.0000
79 E L -1.5485
80 S L -1.0296
81 E L -1.8998
82 D L 0.0000
83 L L -0.6703
84 A L 0.0000
85 D L -0.9586
86 Y L 0.0000
87 F L 0.0000
88 C L 0.0000
89 F L 0.0000
90 Y L 0.0000
91 G L 0.0000
92 A L 0.0000
93 N L -0.6662
94 D L -0.9285
95 Y L -0.4664
96 Y L 0.0000
97 T L -0.0797
98 F L 0.0000
99 G L 0.0000
100 G L -1.9243
101 G L -1.4711
102 T L 0.0000
103 K L -0.8942
104 L L 0.0000
105 E L -0.9043
106 I L -0.4599
107 K L -1.4984
1 E H -2.2349
2 V H 0.0000
3 Q H -1.2928
4 L H 0.0000
5 V H 1.4117
6 E H 0.0000
7 S H -0.2636
8 G H -0.9996
9 G H -0.4556
10 G H 0.2292
11 L H 1.0946
12 V H -0.2995
13 K H -1.8207
14 P H -1.7750
15 G H -1.4255
16 G H -0.9665
17 S H -1.1154
18 L H -0.9075
19 K H -1.9587
20 V H 0.0000
21 S H -0.3543
22 C H 0.0000
23 A H -0.1220
24 A H 0.0000
25 S H -1.0983
26 G H -1.3239
27 F H -0.3957
28 T H -0.0982
29 G H 0.1758
30 Y H 0.9207
31 P H -0.1547
32 N 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 0.0000
41 P H -1.9727
42 E H -3.0514
43 K H -3.0649
44 R H -3.2281
45 L H 0.0000
46 E H -1.3142
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 -0.3265
53 G H 0.0000
54 N H -1.2758
55 A H -0.6010
56 G H 0.0087
57 F H 1.3349
58 T H 0.7464
59 Y H -0.0639
60 Y H -0.9250
61 P H -1.7281
62 D H -2.7314
63 S H -1.7940
64 V H 0.0000
65 K H -2.6002
66 G H -1.6752
67 R H -1.2972
68 F H 0.0000
69 T H -0.7447
70 I H 0.0000
71 S H -0.2695
72 R H -1.2352
73 D H -1.8442
74 N H -2.3416
75 A H -1.6226
76 K H -2.5126
77 N H -2.0909
78 T H -1.1281
79 L H 0.0000
80 Y H -0.4864
81 L H 0.0000
82 Q H -1.1555
83 M H 0.0000
84 S H -0.9119
85 S H -1.0125
86 L H 0.0000
87 R H -2.4049
88 S H -2.0278
89 E H -2.3950
90 D H 0.0000
91 T H -0.7154
92 A H 0.0000
93 M H 0.0820
94 Y H 0.0000
95 Y H 0.0000
96 C H 0.0000
97 A H 0.0000
98 R H -0.2369
99 G H 0.0000
100 A H 0.0000
101 Y H 0.7070
102 A H 0.5448
103 N H 0.0614
104 Y H 0.1994
105 L H 0.5621
106 A H 0.0000
107 F H 0.0000
108 D H -0.6073
109 Y H -0.2284
110 W H 0.0000
111 G H 0.0000
112 A H 0.0845
113 G H 0.2141
114 T H 0.0469
115 T H 0.0849
116 V H 0.0000
117 T H -0.1847
118 V H 0.0000
119 S H -0.8495
120 S H -0.8345
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 -0.464 4.1217 View CSV PDB
4.5 -0.5105 4.0953 View CSV PDB
5.0 -0.5643 4.0663 View CSV PDB
5.5 -0.6151 4.0364 View CSV PDB
6.0 -0.6522 4.0062 View CSV PDB
6.5 -0.6694 3.976 View CSV PDB
7.0 -0.6692 3.9459 View CSV PDB
7.5 -0.6588 3.9165 View CSV PDB
8.0 -0.6427 3.889 View CSV PDB
8.5 -0.6206 3.8659 View CSV PDB
9.0 -0.5908 3.8505 View CSV PDB