Project name: KMi4

Status: done

Started: 2026-03-19 16:55:27
Chain sequence(s) E: EPEVTQTPSHQVTQMGQEVILRCVPISNHLYFYWYRQILGQKVEFLVSFYNNEISEKSEIFDDQFSVERPDGSNFTLKIRSTKLEDSAMYFCASSVKDTEQYFGPGTRLTVTE
D: QKEVEQNSGPLSVPEGAIASLNCTYSDRGSQSFFWYRQYSGKSPELIMFIYSNGDKEDGRFTAQLNKASQYVSLLIRDSQPSDSATYLCAVKSQSGAGSYQLTFGKGTKLSVIPN
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                                          (00:04:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7db32779a3ff77a/tmp/folded.pdb                (00:04:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:04)
Show buried residues
Minimal score value
-3.5487
Maximal score value
1.1098
Average score
-0.8581
Total score value
-195.6463
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 D -2.0269
2 K D -2.1366
3 E D -2.7791
4 V D -2.1096
5 E D -2.9657
6 Q D 0.0000
7 N D -2.2341
8 S D -1.3977
9 G D -1.3023
10 P D -1.0549
11 L D -0.4360
12 S D -0.1224
13 V D 0.4110
14 P D -0.3532
15 E D -1.2070
16 G D -1.4464
17 A D -0.2197
18 I D 0.7310
19 A D 0.0000
20 S D 0.2252
21 L D 0.0000
22 N D -1.1280
23 C D 0.0000
24 T D -1.2644
25 Y D 0.0000
26 S D -1.8568
27 D D -2.4031
28 R D -2.6514
29 G D -2.0756
30 S D 0.0000
31 Q D -1.7320
32 S D 0.0000
33 F D 0.0000
34 F D 0.0000
35 W D 0.0000
36 Y D 0.0000
37 R D -0.8694
38 Q D -1.1173
39 Y D -0.9088
40 S D -1.0240
41 G D -1.1673
42 K D -2.1460
43 S D -1.2369
44 P D 0.0000
45 E D -1.1876
46 L D -0.0094
47 I D 0.0697
48 M D 0.0000
49 F D 0.8369
50 I D 0.0000
51 Y D -0.0445
52 S D -1.2753
53 N D -2.2046
54 G D -2.1772
55 D D -3.1470
56 K D -2.8536
57 E D -3.5487
58 D D -3.0424
59 G D -2.1227
60 R D -1.8680
61 F D -1.4384
62 T D 0.0000
63 A D 0.0000
64 Q D -1.8124
65 L D 0.0000
66 N D -1.8197
67 K D -1.7919
68 A D -0.9818
69 S D -0.7655
70 Q D -0.9351
71 Y D -0.5478
72 V D 0.0000
73 S D 0.0000
74 L D 0.0000
75 L D -0.0456
76 I D 0.0000
77 R D -1.0874
78 D D -2.1138
79 S D 0.0000
80 Q D -1.1563
81 P D -0.5002
82 S D -0.3492
83 D D 0.0000
84 S D -0.3680
85 A D -0.6015
86 T D -1.0551
87 Y D 0.0000
88 L D 0.0000
89 C D 0.0000
90 A D 0.0000
91 V D 0.0000
92 K D -0.8588
93 S D 0.0000
94 Q D -2.0953
95 S D -1.7514
96 G D -1.5128
97 A D -1.2112
98 G D -0.8765
99 S D -0.6262
100 Y D -0.1775
101 Q D 0.0000
102 L D 0.0000
103 T D -0.9734
104 F D 0.0000
105 G D 0.0000
106 K D -3.4545
107 G D -2.4506
108 T D 0.0000
109 K D -2.0450
110 L D 0.0000
111 S D -0.3683
112 V D 0.0000
113 I D 0.7668
114 P D -0.5177
115 N D -1.2670
1 E E -2.3791
2 P E -2.1437
3 E E -2.2096
4 V E 0.0000
5 T E -0.5890
6 Q E -0.6222
7 T E -0.7068
8 P E -0.8767
9 S E -1.2177
10 H E -1.1473
11 Q E -0.0982
12 V E 1.1098
13 T E 0.0000
14 Q E -1.5363
15 M E -1.4430
16 G E -2.0122
17 Q E -2.6952
18 E E -3.0626
19 V E 0.0000
20 I E -0.2381
21 L E 0.0000
22 R E -1.0756
23 C E 0.0000
24 V E -0.1020
25 P E 0.0000
26 I E -0.6422
27 S E -0.8382
28 N E -1.0175
29 H E -0.1393
30 L E 0.2807
31 Y E 0.0705
32 F E 0.0000
33 Y E 0.0000
34 W E 0.0000
35 Y E 0.0000
36 R E 0.0000
37 Q E -0.6524
38 I E -0.0768
39 L E 0.9624
40 G E -0.7432
41 Q E -2.1281
42 K E -2.9166
43 V E 0.0000
44 E E -1.4506
45 F E 0.0000
46 L E 0.0000
47 V E 0.0000
48 S E 0.0000
49 F E 0.0000
50 Y E -0.7882
51 N E -1.9722
52 N E -2.7947
53 E E -2.7881
54 I E -1.3461
55 S E -0.8959
56 E E 0.0000
57 K E -2.0482
58 S E -1.8270
59 E E -2.1251
60 I E -1.2008
61 F E 0.0000
62 D E -2.4519
63 D E -2.6060
64 Q E -2.4029
65 F E 0.0000
66 S E -1.2848
67 V E -1.0743
68 E E -2.8779
69 R E -2.6034
70 P E -1.9263
71 D E -2.4948
72 G E -1.5066
73 S E -0.9461
74 N E -1.3554
75 F E 0.0000
76 T E 0.0000
77 L E 0.0000
78 K E -1.5665
79 I E 0.0000
80 R E -3.0949
81 S E -2.3530
82 T E 0.0000
83 K E -1.8714
84 L E -1.2122
85 E E -1.7422
86 D E 0.0000
87 S E -0.3043
88 A E 0.0000
89 M E -0.3755
90 Y E 0.0000
91 F E 0.0000
92 C E 0.0000
93 A E 0.0000
94 S E 0.0000
95 S E 0.0000
96 V E -0.2397
97 K E -1.3063
98 D E 0.0000
99 T E -0.5342
100 E E -0.2600
101 Q E 0.0000
102 Y E 0.1602
103 F E -0.1375
104 G E 0.0000
105 P E -1.2255
106 G E 0.0000
107 T E 0.0000
108 R E -1.3657
109 L E 0.0000
110 T E -0.1638
111 V E 0.0000
112 T E -1.0268
113 E E -2.0046
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 -0.6206 3.2618 View CSV PDB
4.5 -0.6904 3.2323 View CSV PDB
5.0 -0.7782 3.1933 View CSV PDB
5.5 -0.8684 3.1512 View CSV PDB
6.0 -0.9442 3.1125 View CSV PDB
6.5 -0.9916 3.0838 View CSV PDB
7.0 -1.0068 3.0679 View CSV PDB
7.5 -0.9989 3.0613 View CSV PDB
8.0 -0.9785 3.059 View CSV PDB
8.5 -0.9503 3.0582 View CSV PDB
9.0 -0.9147 3.058 View CSV PDB