Project name: KMi2

Status: done

Started: 2026-03-19 16:54:56
Chain sequence(s) E: AAGVIQSPRHLIKEKRETATLKCYPIPRHDTVYWYQQGPGQDPQFLISFYEKMQSDKGSIPDRFSAQQFSDYHSELNMSSLELGDSALYFCASSQRGQEPYGYTFGSGTRLTVVE
D: GENVEQHPSTLSVQEGDSAVIKCTYSDSASNYFPWYKQELGKRPQLIIDIRSNVGEKKDQRIAVTLNKTAKHFSLHITETQPEDSAVYFCAARSRDGQKLLFARGTMLKVDLN
input PDB
Selected Chain(s) D,E
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/af2fe0a424b07e0/tmp/folded.pdb                (00:05:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:43)
Show buried residues
Minimal score value
-3.7998
Maximal score value
1.1985
Average score
-1.0211
Total score value
-232.8198
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 G D -2.0560
2 E D -2.9435
3 N D -2.7292
4 V D 0.0000
5 E D -3.0691
6 Q D -2.3530
7 H D -2.0220
8 P D -1.1799
9 S D -0.7406
10 T D -0.2916
11 L D -0.1025
12 S D -1.1054
13 V D -1.4242
14 Q D -2.7124
15 E D -2.6996
16 G D -2.5382
17 D D -2.4788
18 S D -1.5008
19 A D 0.0000
20 V D 0.0887
21 I D 0.0000
22 K D -1.7705
23 C D 0.0000
24 T D -1.6020
25 Y D 0.0000
26 S D -1.4997
27 D D 0.0000
28 S D -1.1552
29 A D -1.5446
30 S D 0.0000
31 N D -2.1204
32 Y D 0.0000
33 F D 0.0000
34 P D 0.0000
35 W D 0.0000
36 Y D 0.0000
37 K D -0.6438
38 Q D -0.8366
39 E D -0.8269
40 L D 0.5561
41 G D -0.7003
42 K D -1.8794
43 R D -1.6049
44 P D 0.0000
45 Q D -1.4991
46 L D -0.3686
47 I D -0.0545
48 I D 0.0000
49 D D -0.8552
50 I D 0.0000
51 R D -2.2245
52 S D -2.1745
53 N D -2.0402
54 V D -1.6435
55 G D -2.1444
56 E D -3.0937
57 K D -3.1014
58 K D -3.7149
59 D D -3.1567
60 Q D -2.5257
61 R D -2.1500
62 I D -1.6898
63 A D -2.1088
64 V D 0.0000
65 T D -1.8729
66 L D 0.0000
67 N D -1.9632
68 K D -2.7246
69 T D -1.3055
70 A D -1.0693
71 K D -1.5428
72 H D -1.5924
73 F D 0.0000
74 S D 0.0000
75 L D 0.0000
76 H D -0.8124
77 I D 0.0000
78 T D -1.6534
79 E D -2.8400
80 T D 0.0000
81 Q D -2.1865
82 P D -1.6828
83 E D -2.2548
84 D D 0.0000
85 S D -1.2115
86 A D 0.0000
87 V D 0.0691
88 Y D 0.0000
89 F D 0.0000
90 C D 0.0000
91 A D 0.0000
92 A D 0.0000
93 R D -1.7371
94 S D 0.0000
95 R D -3.4941
96 D D -3.0952
97 G D -2.2345
98 Q D -2.0488
99 K D 0.0000
100 L D 0.0000
101 L D -1.0115
102 F D 0.0000
103 A D 0.0000
104 R D -3.1861
105 G D 0.0000
106 T D 0.0000
107 M D -0.2699
108 L D 0.0000
109 K D -1.7812
110 V D 0.0000
111 D D -2.1419
112 L D -0.4903
113 N D -1.3335
1 A E 0.0554
2 A E 0.1910
3 G E 0.2075
4 V E 0.0000
5 I E 0.8241
6 Q E 0.0000
7 S E -0.9874
8 P E -1.5654
9 R E -2.7695
10 H E -2.0517
11 L E -0.3065
12 I E 1.1985
13 K E -1.0552
14 E E -3.1541
15 K E -3.7998
16 R E -3.7592
17 E E -3.0936
18 T E -1.8218
19 A E 0.0000
20 T E -0.5168
21 L E 0.0000
22 K E -0.7742
23 C E 0.0000
24 Y E 0.4596
25 P E -0.0877
26 I E -0.1616
27 P E -1.1939
28 R E -1.9905
29 H E -1.6101
30 D E 0.0000
31 T E 0.0000
32 V E 0.0000
33 Y E 0.0000
34 W E 0.0000
35 Y E 0.0000
36 Q E -0.8642
37 Q E -1.4508
38 G E 0.0000
39 P E -0.9990
40 G E -1.7525
41 Q E -2.5800
42 D E -2.7034
43 P E -1.4826
44 Q E -1.2075
45 F E -0.5867
46 L E 0.0000
47 I E 0.0000
48 S E 0.0000
49 F E 0.0000
50 Y E -0.8287
51 E E -1.5442
52 K E -1.5399
53 M E -0.4333
54 Q E -1.2898
55 S E -0.9713
56 D E -1.5197
57 K E -2.0660
58 G E -1.0840
59 S E -0.8506
60 I E -0.8798
61 P E -1.0946
62 D E -2.0720
63 R E -1.6651
64 F E 0.0000
65 S E -1.0858
66 A E -0.8512
67 Q E -1.1450
68 Q E 0.0000
69 F E -0.6210
70 S E -1.1005
71 D E -1.7699
72 Y E -1.1313
73 H E -0.4858
74 S E 0.0000
75 E E -0.7706
76 L E 0.0000
77 N E -1.0364
78 M E 0.0000
79 S E -1.7441
80 S E -2.2811
81 L E 0.0000
82 E E -2.5664
83 L E -1.0389
84 G E -0.5664
85 D E 0.0000
86 S E -0.2611
87 A E 0.0000
88 L E -1.0547
89 Y E 0.0000
90 F E 0.0000
91 C E 0.0000
92 A E 0.0000
93 S E 0.0000
94 S E 0.0000
95 Q E -2.4511
96 R E -2.9340
97 G E -2.3934
98 Q E -2.9604
99 E E -2.8345
100 P E -1.8034
101 Y E -1.3921
102 G E 0.0000
103 Y E 0.0000
104 T E -0.3252
105 F E 0.0000
106 G E 0.0000
107 S E -1.3394
108 G E 0.0000
109 T E 0.0000
110 R E -2.3408
111 L E 0.0000
112 T E -0.1576
113 V E 0.0000
114 V E -1.0558
115 E E -2.5944
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 -1.0958 1.6354 View CSV PDB
4.5 -1.1649 1.6354 View CSV PDB
5.0 -1.249 1.6354 View CSV PDB
5.5 -1.3325 1.6354 View CSV PDB
6.0 -1.3985 1.6354 View CSV PDB
6.5 -1.4339 1.6354 View CSV PDB
7.0 -1.4376 1.6354 View CSV PDB
7.5 -1.4203 1.6354 View CSV PDB
8.0 -1.3914 1.6354 View CSV PDB
8.5 -1.3542 1.6354 View CSV PDB
9.0 -1.3094 1.6354 View CSV PDB