Project name: bb02a7e02abedc1

Status: done

Started: 2026-04-22 18:38:03
Chain sequence(s) H: QVQLQQPGAELVKPGASVKLSCKASGFTFTSYWMHWVRQRPGQGLEWIGMIHPNSGLTHYNEKFKSKATLTVDKSSSTAYMELSSLTSEDSAVYYCVRGNFYGQGTTLTVSS
L: DILMTQSQKFLSASVGDRVSITCKASQDVGTAVAWYQQKPGQSPKLLIYWTSTRHTGVPSRFTGSGSGTDFTLTISNVQSEDLADYFCQQYSSYPLTFGGGTKLEIK
input PDB
Selected Chain(s) H,L
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bb02a7e02abedc1/tmp/folded.pdb                (00:03:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:51)
Show buried residues
Minimal score value
-3.1445
Maximal score value
1.0953
Average score
-0.654
Total score value
-143.2315
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 Q H -1.5201
2 V H -0.8569
3 Q H -1.8697
4 L H 0.0000
5 Q H -2.1937
6 Q H 0.0000
7 P H -1.0815
8 G H -1.0036
9 A H -0.1855
11 E H -0.1975
12 L H 0.8940
13 V H -0.2155
14 K H -1.5869
15 P H -1.5219
16 G H -1.0693
17 A H -0.8049
18 S H -1.1251
19 V H -1.1150
20 K H -2.1450
21 L H 0.0000
22 S H -0.9169
23 C H 0.0000
24 K H -1.6236
25 A H 0.0000
26 S H -1.1726
27 G H -0.8808
28 F H -0.2125
29 T H 0.0786
30 F H 0.0000
35 T H -0.8658
36 S H -0.1548
37 Y H 0.4465
38 W H 0.3622
39 M H 0.0000
40 H H -0.0973
41 W H 0.0000
42 V H 0.0000
43 R H -0.7075
44 Q H 0.0000
45 R H -2.1347
46 P H -1.4038
47 G H -1.5427
48 Q H -2.0891
49 G H -1.3570
50 L H 0.0000
51 E H -0.7046
52 W H 0.0000
53 I H 0.0000
54 G H 0.0000
55 M H 0.0000
56 I H 0.0000
57 H H -0.1800
58 P H 0.0000
59 N H -1.5070
62 S H -0.6996
63 G H -0.3426
64 L H 0.5884
65 T H 0.2304
66 H H -0.3838
67 Y H -0.9507
68 N H 0.0000
69 E H -3.1273
70 K H -3.1056
71 F H 0.0000
72 K H -2.9430
74 S H -1.8650
75 K H -1.9647
76 A H 0.0000
77 T H -1.0187
78 L H 0.0000
79 T H -0.5678
80 V H -0.8297
81 D H -1.5104
82 K H -2.3007
83 S H -1.2797
84 S H -1.0969
85 S H -1.1431
86 T H 0.0000
87 A H 0.0000
88 Y H -0.6245
89 M H 0.0000
90 E H -1.9089
91 L H 0.0000
92 S H -1.0695
93 S H -0.8525
94 L H 0.0000
95 T H -1.2773
96 S H -1.5604
97 E H -2.2198
98 D H -1.4366
99 S H -0.9243
100 A H 0.0000
101 V H -0.3274
102 Y H 0.0000
103 Y H 0.0000
104 C H 0.0000
105 V H 0.0000
106 R H 0.0000
107 G H 0.0137
116 N H -0.1699
117 F H 0.4942
118 Y H -0.4498
119 G H 0.0000
120 Q H -1.8174
121 G H 0.0000
122 T H 0.0000
123 T H -0.3239
124 L H 0.0000
125 T H -0.1998
126 V H 0.0000
127 S H -0.7719
128 S H -0.6480
1 D L -1.2088
2 I L -0.1928
3 L L 0.7419
4 M L 0.0000
5 T L -0.5677
6 Q L -1.0540
7 S L -1.4034
8 Q L -1.8944
9 K L -1.9905
10 F L -0.4969
11 L L -0.5132
12 S L -0.6833
13 A L 0.0000
14 S L -1.2764
15 V L -0.3851
16 G L -1.7111
17 D L -3.0090
18 R L -3.1445
19 V L 0.0000
20 S L -0.4975
21 I L 0.0000
22 T L -0.9866
23 C L 0.0000
24 K L -1.9769
25 A L 0.0000
26 S L -1.2088
27 Q L -2.4164
28 D L -2.8732
29 V L 0.0000
36 G L -1.1624
37 T L -0.2743
38 A L 0.5336
39 V L 0.0000
40 A L 0.0000
41 W L 0.0000
42 Y L -0.5165
43 Q L 0.0000
44 Q L 0.0000
45 K L -1.9305
46 P L -1.3189
47 G L -1.5359
48 Q L -2.2396
49 S L -1.4186
50 P L 0.0000
51 K L -1.7175
52 L L 0.0000
53 L L 0.0000
54 I L 0.0000
55 Y L 0.7096
56 W L 1.0953
57 T L 0.0000
65 S L -0.1974
66 T L -0.1826
67 R L -0.9337
68 H L -0.9983
69 T L -0.6418
70 G L -0.7331
71 V L 0.0000
72 P L -0.6275
74 S L -0.6967
75 R L -1.1292
76 F L 0.0000
77 T L -0.5137
78 G L 0.0000
79 S L -0.5653
80 G L -0.8698
83 S L -1.0373
84 G L -1.8305
85 T L -2.3219
86 D L -2.6926
87 F L 0.0000
88 T L -0.7540
89 L L 0.0000
90 T L -0.7532
91 I L 0.0000
92 S L -2.1135
93 N L -2.5897
94 V L 0.0000
95 Q L -1.3280
96 S L -1.0035
97 E L -1.6254
98 D L 0.0000
99 L L -0.3630
100 A L 0.0000
101 D L -0.7702
102 Y L 0.0000
103 F L 0.0000
104 C L 0.0000
105 Q L 0.0000
106 Q L 0.0000
107 Y L 0.9352
108 S L 0.2254
109 S L 0.4052
114 Y L 0.8070
115 P L -0.0790
116 L L 0.0000
117 T L 0.3431
118 F L 0.3379
119 G L 0.0000
120 G L -1.1689
121 G L 0.0000
122 T L 0.0000
123 K L -1.0961
124 L L 0.0000
125 E L -1.1381
126 I L -0.8040
127 K L -1.5570
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 -0.6967 2.8 View CSV PDB
4.5 -0.7364 2.8 View CSV PDB
5.0 -0.7818 2.8 View CSV PDB
5.5 -0.8217 2.8 View CSV PDB
6.0 -0.8438 2.8 View CSV PDB
6.5 -0.8402 2.8 View CSV PDB
7.0 -0.8136 2.8 View CSV PDB
7.5 -0.7736 2.8 View CSV PDB
8.0 -0.727 2.7999 View CSV PDB
8.5 -0.6756 2.7997 View CSV PDB
9.0 -0.6192 2.7989 View CSV PDB