Project name: KMis

Status: done

Started: 2026-03-19 16:53:49
Chain sequence(s) E: KAGVTQTPRYLIKTRGQQVTLSCSPISGHRSVSWYQQTPGQGLQFLFEYFSETQRNKGNFPGRFSGRQFSNSRSEMNVSTLELGDSALYLCASSHGGAYEQYFGPGTRLTVTE
D: SQELEQSPQSLIVQEGKNLTINCTSSKTLYGLYWYKQKYGEGLIFLMMLQKGGEEKSHEKITAKLDEKKQQSSLHITASQPSHAGIYLCGADTSTDKLIFGTGTRLQVFPN
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                                          (00:04:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/77e50c65956ed2f/tmp/folded.pdb                (00:04:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:38)
Show buried residues
Minimal score value
-4.2178
Maximal score value
1.9371
Average score
-0.8554
Total score value
-191.6183
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 S D -1.5193
2 Q D -2.0487
3 E D -1.7216
4 L D 0.0000
5 E D -2.5319
6 Q D 0.0000
7 S D -1.3335
8 P D -1.2839
9 Q D -1.9391
10 S D -0.9110
11 L D 0.3833
12 I D 1.8398
13 V D 0.1489
14 Q D -1.4126
15 E D -1.7658
16 G D -2.1659
17 K D -2.9723
18 N D -2.6672
19 L D 0.0000
20 T D -0.5353
21 I D 0.0000
22 N D -1.0751
23 C D 0.0000
24 T D -1.6208
25 S D 0.0000
26 S D -1.8005
27 K D -1.6774
28 T D -1.5865
29 L D 0.0000
30 Y D -0.8691
31 G D 0.0000
32 L D 0.0000
33 Y D 0.0000
34 W D 0.0000
35 Y D 0.0000
36 K D -0.1062
37 Q D 0.0000
38 K D -1.2165
39 Y D 0.1260
40 G D -0.4835
41 E D -0.7360
42 G D 0.0000
43 L D 0.0000
44 I D 1.4361
45 F D 1.2599
46 L D 0.6275
47 M D 0.0000
48 M D -0.6714
49 L D 0.0000
50 Q D -2.6279
51 K D -2.5844
52 G D -2.8460
53 G D -2.9826
54 E D -4.0001
55 E D -3.8410
56 K D -3.1106
57 S D -2.6676
58 H D -2.7426
59 E D -3.1830
60 K D -3.1350
61 I D 0.0000
62 T D -2.1129
63 A D 0.0000
64 K D -3.0092
65 L D 0.0000
66 D D -3.4395
67 E D -4.2178
68 K D -3.7035
69 K D -3.4808
70 Q D -2.9278
71 Q D -2.4016
72 S D 0.0000
73 S D -0.8373
74 L D 0.0000
75 H D -1.0580
76 I D 0.0000
77 T D -1.9134
78 A D -1.9437
79 S D 0.0000
80 Q D -1.5556
81 P D -0.7421
82 S D -0.6546
83 H D -0.9119
84 A D -0.3695
85 G D 0.0000
86 I D -0.8263
87 Y D 0.0000
88 L D 0.0000
89 C D 0.0000
90 G D 0.0000
91 A D 0.0000
92 D D -0.7875
93 T D 0.0000
94 S D -0.9367
95 T D -1.1669
96 D D -2.1299
97 K D -1.5414
98 L D 0.0000
99 I D 0.1704
100 F D 0.0153
101 G D 0.0000
102 T D -1.0318
103 G D 0.0000
104 T D 0.0000
105 R D -1.8137
106 L D 0.0000
107 Q D 0.1309
108 V D 0.0000
109 F D 0.9070
110 P D -0.7334
111 N D -1.4921
1 K E -1.7832
2 A E -0.8500
3 G E -0.5384
4 V E -0.0927
5 T E -0.3868
6 Q E 0.0000
7 T E -0.2023
8 P E -0.2493
9 R E -0.4915
10 Y E 0.8797
11 L E 1.2095
12 I E 1.9371
13 K E -0.6197
14 T E -1.9043
15 R E -3.5121
16 G E -2.5830
17 Q E -2.4175
18 Q E -2.2796
19 V E 0.0000
20 T E -0.5609
21 L E 0.0000
22 S E -0.5919
23 C E 0.0000
24 S E -0.6808
25 P E 0.0000
26 I E -0.8901
27 S E -1.3680
28 G E -1.4975
29 H E 0.0000
30 R E -2.6815
31 S E 0.0000
32 V E 0.0000
33 S E 0.0000
34 W E 0.0000
35 Y E 0.0000
36 Q E 0.0000
37 Q E -0.7358
38 T E 0.0000
39 P E -0.8468
40 G E -1.2082
41 Q E -1.6379
42 G E -0.9230
43 L E -0.3772
44 Q E -0.5937
45 F E -0.3480
46 L E 0.0000
47 F E 0.0000
48 E E 0.0000
49 Y E 0.0000
50 F E -1.6854
51 S E -2.0413
52 E E -2.8794
53 T E -1.8111
54 Q E -2.3679
55 R E -2.2458
56 N E -2.0987
57 K E -2.2603
58 G E -1.4277
59 N E -1.5977
60 F E -0.8676
61 P E -0.6716
62 G E -0.8504
63 R E -1.0005
64 F E 0.0000
65 S E -1.0262
66 G E -1.3767
67 R E -2.2951
68 Q E 0.0000
69 F E -1.1981
70 S E -1.4178
71 N E -2.0031
72 S E -1.9781
73 R E -1.5940
74 S E 0.0000
75 E E -0.9775
76 M E 0.0000
77 N E -0.9998
78 V E 0.0000
79 S E -1.2886
80 T E -1.7800
81 L E 0.0000
82 E E -2.5870
83 L E -1.2663
84 G E -0.8472
85 D E 0.0000
86 S E -0.3567
87 A E -0.5145
88 L E 0.0000
89 Y E 0.0000
90 L E 0.0000
91 C E 0.0000
92 A E 0.0000
93 S E 0.0000
94 S E 0.0000
95 H E -1.1404
96 G E 0.0000
97 G E 0.0000
98 A E -0.6662
99 Y E 0.3433
100 E E 0.1152
101 Q E 0.0000
102 Y E 0.9541
103 F E 0.7305
104 G E 0.0000
105 P E -0.3371
106 G E 0.0000
107 T E 0.0000
108 R E -0.7416
109 L E 0.0000
110 T E 0.2376
111 V E 0.0000
112 T E -1.3103
113 E E -2.6002
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 -0.8854 4.6225 View CSV PDB
4.5 -0.9229 4.6092 View CSV PDB
5.0 -0.9717 4.5892 View CSV PDB
5.5 -1.019 4.5657 View CSV PDB
6.0 -1.0496 4.5425 View CSV PDB
6.5 -1.0522 4.5233 View CSV PDB
7.0 -1.0258 4.511 View CSV PDB
7.5 -0.9793 4.5053 View CSV PDB
8.0 -0.9226 4.5031 View CSV PDB
8.5 -0.8615 4.5024 View CSV PDB
9.0 -0.7982 4.5021 View CSV PDB