Project name: query_structure

Status: done

Started: 2026-03-16 20:31:16
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Chain sequence(s) A: PAPKNLVVSEVTEDSLRLSWTAPDAAFDSFLIQYQESEEAINLTVPGSERSYDLTGLKPGTEYTVSIYGVLGSYVFEHDVMLPLSAEFTTGGH
C: MLPAPKNLVVSEVTEDSLRLSWTAPDAAFDSFLIQYQESEGEAINLTVPGSERSYDLTGLKPGTEYTVSIYGVLGSYVFEHDVMLPLSAEFTTGGHH
B: LPAPKNLVVSEVTEDSLRLSWTAPDAAFDSFLIQYQESEKVGEAINLTVPGSERSYDLTGLKPGTEYTVSIYGVLGSYVFEHDVMLPLSAEFTTGGHH
E: MLPAPKNLVVSEVTEDSLRLSWTAPDAAFDSFLIQYQESEKVGEAINLTVPGSERSYDLTGLKPGTEYTVSIYGVLGSYVFEHDVMLPLSAEFTTGGH
D: KNLVVSEVTEDSLRLSWTAPDAAFDSFLIQYQESEKVGEAINLTVPGSERSYDLTGLKPGTEYTVSIYGVLGSYVFEHDVMLPLSAEFTTGGHH
F: KNLVVSEVTEDSLRLSWTAPDAAFDSFLIQYQAINLTVPGSERSYDLTGLKPGTEYTVSIYGVLGSYVFEHDVMLPLSAEF
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]                                                (00:00:01)
[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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:13:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:04)
Show buried residues

Minimal score value
-3.2383
Maximal score value
1.5128
Average score
-0.7614
Total score value
-427.1421

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
3 P A -0.5727
4 A A -0.3716
5 P A 0.0000
6 K A -1.3321
7 N A -1.1201
8 L A 0.1942
9 V A 1.4665
10 V A 0.5136
11 S A -0.5288
12 E A -1.7747
13 V A -0.8906
14 T A -1.8428
15 E A -3.2383
16 D A -3.0850
17 S A -2.2254
18 L A 0.0000
19 R A -1.2366
20 L A 0.0000
21 S A -0.1799
22 W A 0.0000
23 T A -1.0138
24 A A 0.0000
25 P A -1.1785
26 D A -1.9462
27 A A -1.3290
28 A A -0.9401
29 F A 0.0000
30 D A -1.8390
31 S A -1.1630
32 F A 0.0000
33 L A 0.0000
34 I A 0.0000
35 Q A -0.0019
36 Y A -0.3346
37 Q A -1.2806
38 E A -1.8488
39 S A -1.8945
40 E A -2.7112
44 E A -1.9337
45 A A -0.4873
46 I A 0.2585
47 N A 0.3074
48 L A 0.3330
49 T A -0.0368
50 V A -0.3521
51 P A -0.9833
52 G A 0.0000
53 S A -1.4209
54 E A -1.3006
55 R A -0.8321
56 S A -0.5141
57 Y A -0.6166
58 D A -1.6524
59 L A 0.0000
60 T A -1.5461
61 G A -1.6921
62 L A 0.0000
63 K A -3.2290
64 P A -2.9418
65 G A -2.2454
66 T A -2.1082
67 E A -2.0320
68 Y A 0.0000
69 T A -1.0678
70 V A 0.0000
71 S A 0.0000
72 I A 0.0000
73 Y A 0.0000
74 G A 0.0000
75 V A 0.0000
76 L A -0.2868
77 G A -0.6369
78 S A -0.3818
79 Y A 0.0660
80 V A 0.0000
81 F A 0.0000
82 E A -0.0834
83 H A -0.6163
84 D A 0.0000
85 V A 0.0000
86 M A 0.0000
87 L A 0.0728
88 P A 0.0001
89 L A -0.1974
90 S A -0.4138
91 A A -0.2347
92 E A -1.2735
93 F A -0.3519
94 T A -1.3048
95 T A 0.0000
96 G A -1.9804
97 G A -1.9209
98 H A -1.7962
2 L B 1.5128
3 P B 0.2731
4 A B -0.1644
5 P B 0.0000
6 K B -2.1992
7 N B -1.8745
8 L B -0.7561
9 V B -0.2206
10 V B 0.0000
11 S B -0.9472
12 E B -1.6573
13 V B -1.2307
14 T B -1.5536
15 E B -2.8824
16 D B -2.6320
17 S B -1.9014
18 L B 0.0000
19 R B -0.9657
20 L B 0.0000
21 S B -0.5794
22 W B 0.0000
23 T B -1.3574
24 A B -1.2702
25 P B -1.0575
26 D B -1.8783
27 A B -1.2021
28 A B -0.6827
29 F B 0.0000
30 D B -1.8258
31 S B -1.0243
32 F B 0.0000
33 L B 0.0000
34 I B 0.0000
35 Q B -0.1398
36 Y B 0.0000
37 Q B -1.0773
38 E B -1.8054
39 S B -1.8297
40 E B -2.7643
41 K B -2.3423
42 V B -0.4596
43 G B -1.2182
44 E B -1.8529
45 A B -0.8937
46 I B -0.0355
47 N B 0.0000
48 L B 0.0000
49 T B -0.0215
50 V B 0.0000
51 P B -0.5237
52 G B -1.1639
53 S B -0.8267
54 E B 0.0000
55 R B -0.2931
56 S B 0.0486
57 Y B 0.0659
58 D B -0.5135
59 L B 0.0000
60 T B -1.2977
61 G B -1.6683
62 L B 0.0000
63 K B -2.8380
64 P B -2.5541
65 G B -1.7179
66 T B -1.5248
67 E B -1.1203
68 Y B 0.0000
69 T B 0.0000
70 V B 0.0000
71 S B 0.0000
72 I B 0.0000
73 Y B 0.0000
74 G B 0.0000
75 V B 0.0000
76 L B -0.1140
77 G B -0.7371
78 S B -0.3082
79 Y B 0.3819
80 V B 0.0000
81 F B 0.0000
82 E B -0.0487
83 H B -0.0310
84 D B 0.2539
85 V B 0.0000
86 M B 0.7133
87 L B 1.2674
88 P B 0.4617
89 L B -0.0457
90 S B -0.1739
91 A B 0.0000
92 E B -0.5399
93 F B 0.0000
94 T B 0.0000
95 T B 0.0000
96 G B 0.0000
97 G B -2.0192
98 H B -2.0984
99 H B -1.8754
1 M C 1.1600
2 L C 0.9690
3 P C 0.1762
4 A C 0.0612
5 P C 0.0000
6 K C -0.9872
7 N C -1.1044
8 L C 0.1947
9 V C 1.3556
10 V C 0.3344
11 S C -0.4692
12 E C -1.7075
13 V C -0.4399
14 T C -1.3235
15 E C -2.7177
16 D C -2.5081
17 S C -1.9603
18 L C 0.0000
19 R C -1.3496
20 L C 0.0000
21 S C -0.1808
22 W C 0.0000
23 T C -0.8172
24 A C -1.0485
25 P C -1.0963
26 D C -1.9646
27 A C -1.2129
28 A C -0.8584
29 F C 0.0000
30 D C -1.9060
31 S C -1.2391
32 F C 0.0000
33 L C 0.0000
34 I C 0.0000
35 Q C -0.1319
36 Y C 0.0000
37 Q C -1.6602
38 E C -2.4421
39 S C -2.1280
40 E C -2.5649
43 G C -1.6783
44 E C -2.3535
45 A C -0.8046
46 I C -0.0354
47 N C 0.0808
48 L C 0.1835
49 T C -0.1302
50 V C 0.0000
51 P C -1.1111
52 G C -1.5332
53 S C -1.4684
54 E C -1.3570
55 R C -0.9066
56 S C -0.5948
57 Y C -0.8120
58 D C -1.8866
59 L C 0.0000
60 T C -1.4733
61 G C -1.4929
62 L C 0.0000
63 K C -2.9053
64 P C -2.6648
65 G C 0.0000
66 T C 0.0000
67 E C -1.9949
68 Y C 0.0000
69 T C -1.4377
70 V C 0.0000
71 S C -0.4225
72 I C 0.0000
73 Y C 0.0000
74 G C 0.0000
75 V C 0.0000
76 L C -0.4026
77 G C -0.7059
78 S C -0.4445
79 Y C 0.1571
80 V C 0.0000
81 F C 0.0000
82 E C 0.0000
83 H C 0.0000
84 D C 0.0000
85 V C 0.0000
86 M C 0.0000
87 L C 0.4850
88 P C 0.1498
89 L C -0.1814
90 S C -0.4728
91 A C -0.6356
92 E C -1.9508
93 F C -0.8238
94 T C -1.2016
95 T C 0.0000
96 G C -1.6918
97 G C -2.1134
98 H C -1.9004
99 H C -1.8573
6 K D -2.1342
7 N D -1.6828
8 L D -0.3108
9 V D 0.4607
10 V D -0.2433
11 S D -0.8239
12 E D -1.9305
13 V D -1.0940
14 T D -1.8086
15 E D -3.0778
16 D D -2.7615
17 S D -2.1295
18 L D 0.0000
19 R D -1.8353
20 L D 0.0000
21 S D -0.4873
22 W D 0.0000
23 T D -1.2025
24 A D -1.1773
25 P D -1.0665
26 D D -1.8800
27 A D -1.1914
28 A D -0.8042
29 F D -0.8644
30 D D -1.9333
31 S D -1.0581
32 F D 0.0000
33 L D 0.0000
34 I D 0.0000
35 Q D -0.1394
36 Y D 0.0000
37 Q D -1.2157
38 E D -1.9917
39 S D -2.3805
40 E D -2.9025
41 K D -2.1966
42 V D -1.3466
43 G D -1.0721
44 E D -1.5805
45 A D -0.5138
46 I D -0.2017
47 N D 0.0000
48 L D 0.0000
49 T D -0.1608
50 V D 0.0000
51 P D -1.1701
52 G D -1.3895
53 S D -1.3259
54 E D -1.1765
55 R D -0.9436
56 S D -0.8635
57 Y D -1.0142
58 D D -1.7605
59 L D 0.0000
60 T D -1.7833
61 G D -2.0529
62 L D 0.0000
63 K D -3.1861
64 P D -2.9699
65 G D -2.3529
66 T D 0.0000
67 E D -2.2848
68 Y D 0.0000
69 T D -1.4723
70 V D 0.0000
71 S D -0.2992
72 I D 0.0000
73 Y D 0.0000
74 G D 0.0000
75 V D 0.0000
76 L D -0.3497
77 G D -0.9359
78 S D -0.7223
79 Y D 0.2764
80 V D 0.0000
81 F D 0.2942
82 E D -0.2070
83 H D -0.6552
84 D D -0.2752
85 V D 0.0000
86 M D 0.4516
87 L D 1.1300
88 P D 0.2617
89 L D -0.1071
90 S D -0.2417
91 A D -0.7729
92 E D -2.0867
93 F D 0.0000
94 T D -1.3486
95 T D 0.0000
96 G D -1.9432
97 G D -2.2554
98 H D -2.2529
99 H D -2.2122
1 M E 1.1176
2 L E 0.6891
3 P E -0.1296
4 A E -0.4439
5 P E 0.0000
6 K E -2.3493
7 N E -1.7598
8 L E -0.1175
9 V E 1.0454
10 V E 0.0585
11 S E -0.7833
12 E E -1.9887
13 V E -1.2442
14 T E -1.9023
15 E E -3.1584
16 D E -2.9035
17 S E -2.3133
18 L E 0.0000
19 R E -1.7667
20 L E 0.0000
21 S E -0.4398
22 W E 0.0000
23 T E -1.2460
24 A E -1.3832
25 P E -1.2352
26 D E -1.8888
27 A E -1.2496
28 A E -0.9046
29 F E 0.0000
30 D E -1.9103
31 S E -1.3248
32 F E 0.0000
33 L E 0.0000
34 I E 0.0000
35 Q E -0.0648
36 Y E 0.0000
37 Q E -1.3388
38 E E -1.9093
39 S E -1.7564
40 E E -1.8468
41 K E -2.0018
42 V E -1.1001
43 G E -1.4436
44 E E -1.9972
45 A E -0.6936
46 I E 0.1321
47 N E -0.0204
48 L E 0.2590
49 T E -0.1071
50 V E 0.0000
51 P E -1.2678
52 G E -1.6926
53 S E -1.6915
54 E E -1.7148
55 R E -1.0811
56 S E -0.8012
57 Y E -1.0555
58 D E -2.2028
59 L E 0.0000
60 T E -1.6590
61 G E -1.5773
62 L E 0.0000
63 K E -3.2066
64 P E -2.9025
65 G E -2.2337
66 T E 0.0000
67 E E -2.7398
68 Y E 0.0000
69 T E -1.3580
70 V E 0.0000
71 S E 0.0000
72 I E 0.0000
73 Y E 0.0000
74 G E 0.0000
75 V E 0.0000
76 L E -0.3859
77 G E -0.7511
78 S E -0.3358
79 Y E 0.2461
80 V E 0.0000
81 F E 0.0000
82 E E 0.0000
83 H E 0.0000
84 D E 0.0000
85 V E 0.0000
86 M E 0.0000
87 L E -0.1934
88 P E -0.2934
89 L E 0.0000
90 S E -0.7195
91 A E -0.7484
92 E E -1.9070
93 F E 0.0000
94 T E -1.6949
95 T E 0.0000
96 G E -1.8948
97 G E -1.9537
98 H E -1.7720
6 K F -2.2772
7 N F -1.5572
8 L F -0.0535
9 V F 1.3576
10 V F 0.8708
11 S F -0.1067
12 E F -1.3251
13 V F 0.1731
14 T F -1.2585
15 E F -2.9279
16 D F -3.2177
17 S F -2.4634
18 L F 0.0000
19 R F -1.2230
20 L F 0.0000
21 S F -0.1046
22 W F 0.0000
23 T F -1.0774
24 A F -1.1772
25 P F -1.2599
26 D F -1.8827
27 A F -1.1519
28 A F -0.7644
29 F F -0.8991
30 D F -1.7703
31 S F -0.8948
32 F F 0.0000
33 L F 0.0000
34 I F 0.0000
35 Q F -0.3740
36 Y F 0.0000
37 Q F -1.6168
45 A F -0.3696
46 I F -0.2978
47 N F 0.0000
48 L F 0.0000
49 T F -0.0428
50 V F 0.0000
51 P F -0.6005
52 G F -1.0983
53 S F -0.7411
54 E F 0.0000
55 R F -0.3227
56 S F -0.2813
57 Y F 0.0000
58 D F -2.1062
59 L F 0.0000
60 T F -2.0242
61 G F -2.0184
62 L F 0.0000
63 K F -3.1266
64 P F -2.7763
65 G F -2.2052
66 T F -2.1011
67 E F -2.5907
68 Y F 0.0000
69 T F -1.4507
70 V F 0.0000
71 S F 0.0000
72 I F 0.0000
73 Y F 0.0000
74 G F 0.0000
75 V F 0.0000
76 L F 0.0055
77 G F -0.7814
78 S F -0.2874
79 Y F 0.6972
80 V F 0.0000
81 F F 0.4388
82 E F -0.2169
83 H F -0.5802
84 D F -0.0910
85 V F 0.0000
86 M F 0.5297
87 L F 1.1936
88 P F 0.4784
89 L F 0.0839
90 S F -0.1291
91 A F -0.4787
92 E F -1.8400
93 F F -0.8318
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Laboratory of Theory of Biopolymers 2018