Project name: HFQ hexamer

Status: done

Started: 2024-04-25 07:34:39
Settings
Chain sequence(s) A: MSAKNNIQDQLLNTARKDKLDLTIYLLNGVPLKGKVVSFDNFTIVLEQENKQSLVYKHAISTIIPAKIIKLYTEEAKDNKDAAQG
C: MSAKNNIQDQLLNTARKDKLDLTIYLLNGVPLKGKVVSFDNFTIVLEQENKQSLVYKHAISTIIPAKIIKLYTEEAKDNKDAAQG
B: MSAKNNIQDQLLNTARKDKLDLTIYLLNGVPLKGKVVSFDNFTIVLEQENKQSLVYKHAISTIIPAKIIKLYTEEAKDNKDAAQG
E: MSAKNNIQDQLLNTARKDKLDLTIYLLNGVPLKGKVVSFDNFTIVLEQENKQSLVYKHAISTIIPAKIIKLYTEEAKDNKDAAQG
D: MSAKNNIQDQLLNTARKDKLDLTIYLLNGVPLKGKVVSFDNFTIVLEQENKQSLVYKHAISTIIPAKIIKLYTEEAKDNKDAAQG
F: MSAKNNIQDQLLNTARKDKLDLTIYLLNGVPLKGKVVSFDNFTIVLEQENKQSLVYKHAISTIIPAKIIKLYTEEAKDNKDAAQG
input PDB
Selected Chain(s) A,C,B,E,D,F
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:45)
Show buried residues

Minimal score value
-4.9697
Maximal score value
1.1849
Average score
-1.219
Total score value
-621.714

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 M A 0.7341
2 S A -0.2816
3 A A -0.8175
4 K A -2.2723
5 N A -2.1066
6 N A -1.2766
7 I A 0.0000
8 Q A -0.5015
9 D A -1.0713
10 Q A -0.9557
11 L A 0.0000
12 L A 0.0000
13 N A -1.4392
14 T A -2.0087
15 A A 0.0000
16 R A -2.6305
17 K A -3.3615
18 D A -3.9206
19 K A -3.8093
20 L A 0.0000
21 D A -3.4646
22 L A 0.0000
23 T A -0.7861
24 I A 0.0000
25 Y A 0.7058
26 L A 0.0000
27 L A -0.1215
28 N A -0.5141
29 G A 0.3698
30 V A 0.9114
31 P A 0.3140
32 L A -0.4425
33 K A -2.3506
34 G A 0.0000
35 K A -3.0325
36 V A 0.0000
37 V A -0.2646
38 S A 0.0000
39 F A 0.1997
40 D A -0.2709
41 N A -0.4561
42 F A 1.0711
43 T A 0.0000
44 I A 0.0000
45 V A 0.0000
46 L A 0.0000
47 E A -2.4489
48 Q A -3.5523
49 E A -3.6353
50 N A -3.2477
51 K A -3.0967
52 Q A 0.0000
53 S A -0.4136
54 L A 0.0000
55 V A 0.0000
56 Y A 0.0000
57 K A 0.0000
58 H A -0.6841
59 A A 0.0000
60 I A 0.0000
61 S A 0.0000
62 T A 0.0000
63 I A 0.0000
64 I A -0.4588
65 P A 0.0000
66 A A -1.2574
67 K A -1.9903
68 I A -0.7537
69 I A 0.0000
70 K A -1.4904
71 L A 0.0000
72 Y A -0.7454
73 T A -1.6238
74 E A -3.1902
75 E A -3.4707
76 A A -3.1169
77 K A -4.5365
78 D A -4.8130
79 N A -4.3177
80 K A -4.3069
81 D A -4.1758
82 A A -2.7131
83 A A -2.1196
84 Q A -2.3868
85 G A -1.6008
1 M B 0.7076
2 S B -0.2538
3 A B -0.7202
4 K B -2.1088
5 N B -1.9026
6 N B -1.1320
7 I B 0.0000
8 Q B 0.0000
9 D B -1.1827
10 Q B -0.8547
11 L B 0.0000
12 L B 0.0000
13 N B -1.4698
14 T B -1.9959
15 A B 0.0000
16 R B -2.5672
17 K B -3.3212
18 D B -3.8572
19 K B -3.7310
20 L B -2.9351
21 D B -3.3929
22 L B 0.0000
23 T B -0.8226
24 I B 0.0000
25 Y B 0.5227
26 L B 0.0000
27 L B -0.1526
28 N B -0.5508
29 G B 0.2714
30 V B 0.8260
31 P B 0.2000
32 L B -0.5172
33 K B -2.3966
34 G B -2.8385
35 K B -3.0087
36 V B 0.0000
37 V B -0.2923
38 S B 0.0000
39 F B 0.1772
40 D B -0.2879
41 N B -0.5134
42 F B 1.1527
43 T B 0.0000
44 I B 0.0000
45 V B 0.0000
46 L B 0.0000
47 E B -2.4327
48 Q B -3.5826
49 E B -3.6622
50 N B -3.2459
51 K B -3.1285
52 Q B 0.0000
53 S B -0.4127
54 L B 0.0000
55 V B 0.0000
56 Y B 0.0000
57 K B -0.0407
58 H B -0.2112
59 A B 0.0000
60 I B 0.0000
61 S B 0.0000
62 T B 0.0000
63 I B 0.0000
64 I B -0.4723
65 P B 0.0000
66 A B -1.2202
67 K B -1.9711
68 I B -0.7482
69 I B 0.0000
70 K B -1.3511
71 L B 0.0000
72 Y B -0.1691
73 T B -1.4395
74 E B -3.4303
75 E B -3.6494
76 A B -3.1606
77 K B -4.6485
78 D B -4.9459
79 N B -4.3892
80 K B -4.4420
81 D B -4.2487
82 A B -2.7689
83 A B -2.1584
84 Q B -2.4244
85 G B -1.6118
1 M C 0.7049
2 S C -0.2372
3 A C -0.6646
4 K C -1.9855
5 N C -1.4871
6 N C -1.0151
7 I C 0.0000
8 Q C 0.0000
9 D C -1.2241
10 Q C -0.8849
11 L C 0.0000
12 L C 0.0000
13 N C -1.5962
14 T C -2.0900
15 A C 0.0000
16 R C -2.6645
17 K C -3.3826
18 D C -3.9443
19 K C -3.8408
20 L C 0.0000
21 D C -3.5154
22 L C 0.0000
23 T C -0.8375
24 I C 0.0000
25 Y C 0.5846
26 L C 0.0000
27 L C -0.0440
28 N C -0.5450
29 G C 0.2892
30 V C 0.8306
31 P C 0.2282
32 L C -0.5165
33 K C -2.4183
34 G C -2.9165
35 K C -3.1499
36 V C 0.0000
37 V C -0.2683
38 S C 0.0000
39 F C 0.1156
40 D C -0.4178
41 N C -0.5547
42 F C 1.1536
43 T C 0.0000
44 I C 0.0000
45 V C 0.0000
46 L C 0.0000
47 E C -2.5014
48 Q C -3.6208
49 E C -3.6692
50 N C -3.2653
51 K C -3.1354
52 Q C 0.0000
53 S C -0.4285
54 L C 0.0000
55 V C 0.0000
56 Y C 0.0000
57 K C 0.0000
58 H C -0.0142
59 A C 0.0000
60 I C 0.0000
61 S C 0.0000
62 T C 0.0000
63 I C 0.0000
64 I C -0.4618
65 P C 0.0000
66 A C -1.2364
67 K C -1.9304
68 I C -0.6063
69 I C 0.0000
70 K C -1.3129
71 L C 0.0000
72 Y C -0.1229
73 T C -1.1773
74 E C -3.2462
75 E C -3.5322
76 A C -3.0950
77 K C -4.5824
78 D C -4.9103
79 N C -4.3694
80 K C -4.4229
81 D C -4.2304
82 A C -2.7509
83 A C -1.9678
84 Q C -2.4113
85 G C -1.6107
1 M D 0.7010
2 S D -0.2516
3 A D -0.6884
4 K D -2.1029
5 N D -1.6648
6 N D -1.0840
7 I D 0.0000
8 Q D -0.5500
9 D D -1.3859
10 Q D -0.9280
11 L D 0.0000
12 L D 0.0000
13 N D -1.7172
14 T D -2.1505
15 A D 0.0000
16 R D -2.7052
17 K D -3.4183
18 D D -3.9497
19 K D -3.8336
20 L D 0.0000
21 D D -3.4620
22 L D 0.0000
23 T D -0.8345
24 I D 0.0000
25 Y D 0.5266
26 L D 0.0000
27 L D -0.0519
28 N D -0.5423
29 G D 0.2769
30 V D 0.8404
31 P D 0.2220
32 L D -0.4954
33 K D -2.3748
34 G D -2.8086
35 K D -3.0151
36 V D 0.0000
37 V D -0.2866
38 S D 0.0000
39 F D 0.1436
40 D D -0.4552
41 N D -0.5384
42 F D 1.1575
43 T D 0.0000
44 I D 0.0000
45 V D 0.0000
46 L D 0.0000
47 E D -2.3814
48 Q D -3.4733
49 E D -3.5884
50 N D -3.1548
51 K D -2.9624
52 Q D 0.0000
53 S D -0.4172
54 L D 0.0000
55 V D 0.0000
56 Y D 0.0000
57 K D 0.0000
58 H D -0.0023
59 A D 0.0000
60 I D 0.0000
61 S D 0.0000
62 T D 0.0000
63 I D 0.0000
64 I D -0.4884
65 P D 0.0000
66 A D -1.2657
67 K D -2.0048
68 I D -0.7670
69 I D 0.0000
70 K D -1.3531
71 L D 0.0000
72 Y D -0.1772
73 T D -1.2790
74 E D -3.4515
75 E D -3.6428
76 A D -3.3641
77 K D -4.6784
78 D D -4.9697
79 N D -4.3923
80 K D -4.4404
81 D D -4.2515
82 A D -2.7665
83 A D -2.1480
84 Q D -2.4129
85 G D -1.6122
1 M E 0.7064
2 S E -0.3071
3 A E -0.8134
4 K E -2.2867
5 N E -2.3236
6 N E -1.4561
7 I E 0.0000
8 Q E -0.6962
9 D E -1.4532
10 Q E -1.2770
11 L E 0.0000
12 L E 0.0000
13 N E -1.8173
14 T E -2.1637
15 A E 0.0000
16 R E -2.6960
17 K E -3.3679
18 D E -3.8140
19 K E -3.7412
20 L E -2.8463
21 D E -3.3356
22 L E 0.0000
23 T E -0.8356
24 I E 0.0000
25 Y E 0.5267
26 L E 0.0000
27 L E -0.0622
28 N E -0.5604
29 G E 0.2711
30 V E 0.8236
31 P E 0.2104
32 L E -0.5200
33 K E -2.4167
34 G E -2.8916
35 K E -3.0870
36 V E 0.0000
37 V E -0.2883
38 S E 0.0000
39 F E 0.1340
40 D E -0.3366
41 N E -0.5207
42 F E 1.1849
43 T E 0.0000
44 I E 0.0000
45 V E 0.0000
46 L E 0.0000
47 E E -2.5162
48 Q E -3.6428
49 E E -3.7024
50 N E -3.3364
51 K E -3.2654
52 Q E 0.0000
53 S E -0.4494
54 L E 0.0000
55 V E 0.0000
56 Y E 0.0000
57 K E 0.0000
58 H E 0.0014
59 A E 0.0000
60 I E 0.0000
61 S E 0.0000
62 T E 0.0000
63 I E 0.0000
64 I E -0.4214
65 P E 0.0000
66 A E -0.9937
67 K E -1.5143
68 I E -0.6687
69 I E 0.0000
70 K E -1.5383
71 L E 0.0000
72 Y E -1.0923
73 T E -1.8157
74 E E -3.7957
75 E E -3.7639
76 A E -3.3280
77 K E -4.7668
78 D E -4.9544
79 N E -4.3781
80 K E -4.4193
81 D E -4.2273
82 A E -2.7511
83 A E -2.1407
84 Q E -2.3954
85 G E -1.5991
1 M F 0.6971
2 S F -0.2496
3 A F -0.7106
4 K F -2.0631
5 N F -1.6349
6 N F -1.1969
7 I F 0.0000
8 Q F 0.0000
9 D F -1.2330
10 Q F -0.8917
11 L F 0.0000
12 L F 0.0000
13 N F -1.5601
14 T F -2.0821
15 A F 0.0000
16 R F -2.8481
17 K F -3.4659
18 D F -3.9685
19 K F -3.9052
20 L F 0.0000
21 D F -3.5096
22 L F 0.0000
23 T F -0.8216
24 I F 0.0000
25 Y F 0.5795
26 L F 0.0000
27 L F -0.0491
28 N F -0.5809
29 G F 0.2586
30 V F 0.8100
31 P F 0.2074
32 L F -0.5271
33 K F -2.4242
34 G F -2.9339
35 K F -3.1816
36 V F 0.0000
37 V F -0.5528
38 S F 0.0000
39 F F 0.0739
40 D F -0.4653
41 N F -0.5754
42 F F 1.1271
43 T F 0.0000
44 I F 0.0000
45 V F 0.0000
46 L F 0.0000
47 E F -2.6054
48 Q F -3.6689
49 E F -3.6876
50 N F -3.2769
51 K F -3.1384
52 Q F 0.0000
53 S F -0.4740
54 L F 0.0000
55 V F 0.0000
56 Y F 0.0000
57 K F 0.0157
58 H F -0.1038
59 A F 0.0000
60 I F 0.0000
61 S F 0.0000
62 T F 0.0000
63 I F 0.0000
64 I F -0.4852
65 P F 0.0000
66 A F -1.2945
67 K F -2.0602
68 I F -0.8606
69 I F 0.0000
70 K F -1.3671
71 L F 0.0000
72 Y F -0.1524
73 T F -1.2169
74 E F -3.3091
75 E F -3.5654
76 A F -3.1258
77 K F -4.6039
78 D F -4.9116
79 N F -4.3762
80 K F -4.4253
81 D F -4.2258
82 A F -2.7465
83 A F -2.1408
84 Q F -2.4086
85 G F -1.5988
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Laboratory of Theory of Biopolymers 2018