Project name: 80dc24e46d2804f

Status: done

Started: 2026-02-25 12:25:47
Chain sequence(s) H: EVQLQQSGPELVKPGASVKISCKASGYTFTGYYMHWVKQSPGQGLEWIGEIKPSTGGTSYNQKFKGKATLTVDISSSTAYMQLKSLTSEDSAVYYCARDDGNGVMDYWGQGTSVTVSS
L: DIQMTQSPSSLSASVGDRVTITCRASQNIYSYLAWYQQKPGKAPKFLIYNASTLASGVPSRFSGSGSGTDFTLTISSLQPEDFGTYYCQHHYGTPWTFGGGTKLEIK
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)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/80dc24e46d2804f/tmp/folded.pdb                (00:04:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:21)
Show buried residues
Minimal score value
-2.8959
Maximal score value
0.8581
Average score
-0.5791
Total score value
-130.3015
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 -2.2934
2 I L -1.5775
3 Q L -2.1165
4 M L 0.0000
5 T L -1.2683
6 Q L 0.0000
7 S L -0.6802
8 P L -0.4678
9 S L -0.6222
10 S L -0.7856
11 L L -0.4785
12 S L -0.9811
13 A L 0.0000
14 S L -0.7190
15 V L 0.3508
16 G L -0.7072
17 D L -1.5514
18 R L -2.2584
19 V L 0.0000
20 T L -0.6242
21 I L 0.0000
22 T L -0.7828
23 C L 0.0000
24 R L -2.6591
25 A L 0.0000
26 S L -1.9365
27 Q L -1.9504
28 N L -1.1561
29 I L 0.0000
30 Y L 0.8403
31 S L 0.3996
32 Y L 0.7645
33 L L 0.0000
34 A L 0.0000
35 W L 0.0000
36 Y L 0.0000
37 Q L 0.0000
38 Q L 0.0000
39 K L -1.7755
40 P L -1.2601
41 G L -1.6889
42 K L -2.6773
43 A L -1.6430
44 P L 0.0000
45 K L -1.4960
46 F L 0.0000
47 L L 0.0000
48 I L 0.0000
49 Y L 0.1750
50 N L -0.1605
51 A L 0.0000
52 S L -0.3010
53 T L 0.0048
54 L L 0.2648
55 A L -0.0736
56 S L -0.3635
57 G L -0.5378
58 V L 0.0000
59 P L -0.3769
60 S L -0.4169
61 R L -0.8008
62 F L 0.0000
63 S L -0.3499
64 G L -0.3257
65 S L -0.7422
66 G L -0.8408
67 S L -0.6160
68 G L -0.6704
69 T L -1.4942
70 D L -1.9944
71 F L 0.0000
72 T L -0.7284
73 L L 0.0000
74 T L -0.6117
75 I L 0.0000
76 S L -1.3247
77 S L -1.1216
78 L L 0.0000
79 Q L -0.7118
80 P L -0.9166
81 E L -1.3175
82 D L 0.0000
83 F L -0.5806
84 G L 0.0000
85 T L -0.6850
86 Y L 0.0000
87 Y L 0.0000
88 C L 0.0000
89 Q L 0.0000
90 H L 0.0000
91 H L 0.0000
92 Y L 0.8581
93 G L -0.0034
94 T L -0.2060
95 P L -0.5502
96 W L 0.0000
97 T L -0.6542
98 F L 0.0000
99 G L 0.0000
100 G L -1.1493
101 G L 0.0000
102 T L 0.0000
103 K L -1.1170
104 L L 0.0000
105 E L -1.6017
106 I L -1.0085
107 K L -1.5255
1 E H -2.0911
2 V H -1.2765
3 Q H -1.8095
4 L H 0.0000
5 Q H -2.0671
6 Q H 0.0000
7 S H -1.1845
8 G H -1.0576
9 P H -0.4385
10 E H -0.3694
11 L H 0.8445
12 V H -0.2666
13 K H -1.6282
14 P H -1.4097
15 G H -1.2331
16 A H -1.0546
17 S H -1.3546
18 V H 0.0000
19 K H -2.0427
20 I H 0.0000
21 S H -0.8488
22 C H 0.0000
23 K H -1.5420
24 A H 0.0000
25 S H -1.2209
26 G H -1.2085
27 Y H -0.5081
28 T H -0.1590
29 F H 0.0000
30 T H -0.0961
31 G H -0.6097
32 Y H -0.4608
33 Y H -0.3269
34 M H 0.0000
35 H H 0.0000
36 W H 0.0000
37 V H 0.0000
38 K H -0.5207
39 Q H -0.6546
40 S H -1.0774
41 P H -0.8522
42 G H -1.2592
43 Q H -1.7580
44 G H 0.0000
45 L H 0.0000
46 E H -1.0451
47 W H 0.0000
48 I H 0.0000
49 G H 0.0000
50 E H 0.0000
51 I H 0.0000
52 K H -0.8326
53 P H 0.0000
54 S H -0.3954
55 T H -0.4582
56 G H -0.6588
57 G H -0.6818
58 T H -0.3769
59 S H -0.4840
60 Y H -0.9121
61 N H 0.0000
62 Q H -2.8553
63 K H -2.8959
64 F H 0.0000
65 K H -2.8944
66 G H -1.9846
67 K H -1.8588
68 A H 0.0000
69 T H -0.9094
70 L H 0.0000
71 T H -0.1386
72 V H -0.1247
73 D H -0.3113
74 I H 0.4976
75 S H 0.0174
76 S H -0.2684
77 S H -0.1726
78 T H 0.0000
79 A H 0.0000
80 Y H -0.4602
81 M H 0.0000
82 Q H -1.4120
83 L H 0.0000
84 K H -1.5794
85 S H -1.1805
86 L H 0.0000
87 T H -1.3744
88 S H -1.4764
89 E H -1.9625
90 D H 0.0000
91 S H -0.6234
92 A H 0.0000
93 V H 0.0386
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 0.0000
100 D H -1.5674
101 G H -1.5698
102 N H -1.6127
103 G H 0.0000
104 V H 0.0000
105 M H 0.0000
106 D H -0.4942
107 Y H -0.0069
108 W H -0.6071
109 G H 0.0000
110 Q H -1.9576
111 G H -1.1609
112 T H 0.0000
113 S H -0.2247
114 V H 0.0000
115 T H -0.2010
116 V H 0.0000
117 S H -0.4680
118 S H -0.7376
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 -0.6214 1.9233 View CSV PDB
4.5 -0.6495 1.8903 View CSV PDB
5.0 -0.6801 1.8322 View CSV PDB
5.5 -0.7055 1.7555 View CSV PDB
6.0 -0.7176 1.6731 View CSV PDB
6.5 -0.7121 1.5978 View CSV PDB
7.0 -0.6901 1.542 View CSV PDB
7.5 -0.6569 1.5114 View CSV PDB
8.0 -0.6169 1.4987 View CSV PDB
8.5 -0.5716 1.4942 View CSV PDB
9.0 -0.5221 1.7111 View CSV PDB