Project name: f8e4cf09bd6718e

Status: done

Started: 2026-02-23 12:45:00
Chain sequence(s) H: EVQLQQSGPELVKPGASVKISCKASGYSFTGYYMHWVKQSPENSLEWIGEIKPSTGGTSYNQKFKGKATLTVDISSSTAYMQLKSLTSEESAVYYCTRDDGNGVMDYWGQGTSVTVSS
L: DIQMTQSPASLSASVGETVTITCRASENIYSYLAWYQQKQGKSPQFLVYNAKTLAEGVPSRFSGSGSGTQFSLKINSLQPEDFGSYYCQHHYGTPWTFGGGTKLEIK
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                                          (00:02:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f8e4cf09bd6718e/tmp/folded.pdb                (00:02:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:53)
Show buried residues
Minimal score value
-2.983
Maximal score value
0.8753
Average score
-0.6518
Total score value
-146.6586
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 E H -2.0894
2 V H -1.4101
3 Q H -2.1512
4 L H 0.0000
5 Q H -2.1454
6 Q H 0.0000
7 S H -1.1690
8 G H -0.9092
9 P H -0.4500
11 E H -0.4552
12 L H 0.7799
13 V H -0.2374
14 K H -1.6467
15 P H -1.6042
16 G H -1.2132
17 A H -0.9593
18 S H -1.1913
19 V H 0.0000
20 K H -1.9438
21 I H 0.0000
22 S H -0.8453
23 C H 0.0000
24 K H -1.5438
25 A H 0.0000
26 S H -1.3624
27 G H -1.2828
28 Y H -0.5911
29 S H -0.2638
30 F H 0.0000
35 T H -0.1325
36 G H -0.5108
37 Y H -0.2284
38 Y H -0.4239
39 M H 0.0000
40 H H 0.0000
41 W H 0.0000
42 V H 0.0000
43 K H 0.0000
44 Q H -0.7197
45 S H -1.4025
46 P H -1.6321
47 E H -2.5999
48 N H -2.4241
49 S H 0.0000
50 L H 0.0000
51 E H -0.8097
52 W H 0.0000
53 I H 0.0000
54 G H 0.0000
55 E H -0.4038
56 I H 0.0000
57 K H -0.9261
58 P H 0.0000
59 S H -0.3771
62 T H -0.5024
63 G H -0.6916
64 G H -0.7610
65 T H -0.4688
66 S H -0.5687
67 Y H -1.0317
68 N H -1.8750
69 Q H -2.8099
70 K H -2.9298
71 F H 0.0000
72 K H -2.8560
74 G H -1.9365
75 K H -1.6950
76 A H 0.0000
77 T H -0.8439
78 L H 0.0000
79 T H -0.2328
80 V H 0.0137
81 D H -0.0822
82 I H 0.6769
83 S H 0.1317
84 S H -0.1694
85 S H -0.1136
86 T H 0.0000
87 A H 0.0000
88 Y H -0.3195
89 M H 0.0000
90 Q H -1.1526
91 L H 0.0000
92 K H -1.2972
93 S H -1.0944
94 L H 0.0000
95 T H -1.3457
96 S H -1.4652
97 E H -1.9988
98 E H 0.0000
99 S H -0.5716
100 A H 0.0000
101 V H 0.0828
102 Y H 0.0000
103 Y H 0.0000
104 C H 0.0000
105 T H 0.0000
106 R H 0.0000
107 D H 0.0000
108 D H -1.0347
109 G H -1.2975
110 N H -1.4175
113 G H 0.0000
114 V H 0.0000
115 M H 0.0000
116 D H -0.4137
117 Y H -0.3020
118 W H -0.4951
119 G H 0.0000
120 Q H -1.9762
121 G H -1.1275
122 T H 0.0000
123 S H -0.2298
124 V H 0.0000
125 T H -0.2097
126 V H 0.0000
127 S H -0.6662
128 S H -0.7817
1 D L -2.4521
2 I L 0.0000
3 Q L -2.2526
4 M L 0.0000
5 T L -1.3934
6 Q L -0.9805
7 S L -0.7252
8 P L -0.4372
9 A L -0.5204
10 S L -0.9574
11 L L -0.6026
12 S L -0.8192
13 A L 0.0000
14 S L -0.0495
15 V L 0.8753
16 G L -0.3680
17 E L -1.0242
18 T L -0.7970
19 V L 0.0000
20 T L -0.5203
21 I L 0.0000
22 T L -0.9520
23 C L 0.0000
24 R L -2.8418
25 A L 0.0000
26 S L -2.0603
27 E L -2.1911
28 N L -1.1451
29 I L 0.0000
36 Y L 0.8741
37 S L 0.1465
38 Y L 0.5330
39 L L 0.0000
40 A L 0.0000
41 W L 0.0000
42 Y L 0.0000
43 Q L 0.0000
44 Q L -1.7663
45 K L -2.6224
46 Q L -2.3975
47 G L -2.1639
48 K L -2.9830
49 S L -1.8000
50 P L 0.0000
51 Q L -1.2906
52 F L 0.0000
53 L L 0.0000
54 V L 0.0000
55 Y L -0.3708
56 N L -0.6887
57 A L 0.0000
65 K L -1.7763
66 T L -0.8869
67 L L -0.4500
68 A L -0.9586
69 E L -1.9167
70 G L -1.2250
71 V L -0.7047
72 P L -0.4768
74 S L -0.3899
75 R L -0.7806
76 F L 0.0000
77 S L -0.9322
78 G L 0.0000
79 S L -1.2875
80 G L -1.1880
83 S L -0.8568
84 G L -0.6528
85 T L -1.6273
86 Q L -2.1720
87 F L 0.0000
88 S L -1.1710
89 L L 0.0000
90 K L -1.1673
91 I L 0.0000
92 N L -0.9979
93 S L -0.7653
94 L L 0.0000
95 Q L -0.6271
96 P L -0.6529
97 E L -1.6811
98 D L 0.0000
99 F L 0.0000
100 G L -1.4509
101 S L -1.2315
102 Y L 0.0000
103 Y L 0.0000
104 C L 0.0000
105 Q L 0.0000
106 H L 0.0000
107 H L 0.0000
108 Y L 0.8582
109 G L -0.1140
114 T L -0.4688
115 P L -0.9382
116 W L 0.0000
117 T L -0.7145
118 F L 0.0000
119 G L 0.0000
120 G L -1.0942
121 G L -0.8828
122 T L 0.0000
123 K L -1.8157
124 L L 0.0000
125 E L -1.3134
126 I L 0.6613
127 K L -0.9301
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 -0.6737 1.9715 View CSV PDB
4.5 -0.7084 1.8119 View CSV PDB
5.0 -0.7482 1.721 View CSV PDB
5.5 -0.7823 1.6274 View CSV PDB
6.0 -0.7983 1.5385 View CSV PDB
6.5 -0.787 1.469 View CSV PDB
7.0 -0.7505 1.4282 View CSV PDB
7.5 -0.6989 1.4103 View CSV PDB
8.0 -0.6401 1.4038 View CSV PDB
8.5 -0.5779 1.4862 View CSV PDB
9.0 -0.5138 1.7218 View CSV PDB