Project name: 6da6c4ea4e069fc

Status: done

Started: 2020-02-12 12:52:54
Settings
Chain sequence(s) A: EEVRRTLFVSGLPLDIKPRELYLLFRPFKGYEGSLIKLTSKQPVGFVSFDSRSSEAEAAKNALNGIRFDPEIPQTLRLEFAKANTKMAKNKLV
B: NLEEEVRTLFVSGLPLDIKPRELYLLFRPFKGYEGSLIKLTSKQPVGFVSFDSRSSEAEAAKNALNGIRFDPEIPQTLRLEFAKANTKMAKNKLV
input PDB
Selected Chain(s) A,B
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:31)
[INFO]       Movie:    Creting movie with webm format                                              (00:08:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:15)
Show buried residues

Minimal score value
-3.5044
Maximal score value
0.9597
Average score
-1.0739
Total score value
-198.6678

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
21 E A -2.6001
22 E A -2.8217
23 V A -2.1318
24 R A -2.5624
25 T A 0.0000
26 L A 0.0000
27 F A -0.0742
28 V A 0.0000
29 S A -0.9071
30 G A -1.2539
31 L A 0.0000
32 P A 0.0000
33 L A 0.4540
34 D A -1.0527
35 I A 0.0000
36 K A -0.7374
37 P A -0.3781
38 R A 0.0000
39 E A 0.0000
40 L A 0.0000
41 Y A 0.0000
42 L A 0.0000
43 L A 0.0000
44 F A 0.0000
45 R A -2.1992
46 P A -1.4348
47 F A -1.3790
48 K A -2.4405
49 G A -2.2975
50 Y A -1.6597
51 E A -1.7647
52 G A 0.0000
53 S A 0.0000
54 L A 0.8150
55 I A 0.7644
56 K A 0.1358
57 L A 0.9597
58 T A -0.0625
59 S A -0.9609
60 K A -1.7406
61 Q A -1.3116
62 P A 0.0000
63 V A 0.3830
64 G A 0.0000
65 F A 0.6682
66 V A 0.0000
67 S A 0.0000
68 F A 0.0000
69 D A -2.7076
70 S A -2.5945
71 R A -2.7443
72 S A -2.2297
73 E A -2.4078
74 A A 0.0000
75 E A -2.7809
76 A A -1.7493
77 A A 0.0000
78 K A -2.4539
79 N A -2.4153
80 A A -1.1231
81 L A -1.6187
82 N A -2.8973
83 G A -2.2712
84 I A -1.7065
85 R A -2.7302
86 F A 0.0000
87 D A -1.4295
88 P A -1.4790
89 E A -1.9727
90 I A -0.9919
91 P A -1.3192
92 Q A -2.1302
93 T A -2.0284
94 L A 0.0000
95 R A -3.0698
96 L A 0.0000
97 E A -2.5770
98 F A -1.2509
99 A A 0.0000
100 K A -1.7668
101 A A -1.4438
102 N A -1.3813
103 T A -0.8068
104 K A -1.4365
105 M A -0.5087
106 A A -0.9819
107 K A -1.5104
108 N A -2.1355
109 K A -2.0527
110 L A -0.8771
111 V A -0.8656
17 N B -0.7421
18 L B 0.2258
20 E B -2.8267
21 E B -3.4355
22 E B -3.5044
23 V B -2.3085
24 R B -2.3760
25 T B 0.0000
26 L B 0.0000
27 F B -0.2404
28 V B 0.0000
29 S B -1.0272
30 G B -1.2187
31 L B 0.0000
32 P B 0.0000
33 L B 0.2663
34 D B -1.1338
35 I B -0.5093
36 K B -1.0185
37 P B -0.6443
38 R B 0.0000
39 E B 0.0000
40 L B 0.0000
41 Y B 0.0000
42 L B 0.0000
43 L B 0.0000
44 F B 0.0000
45 R B -1.7267
46 P B -1.1872
47 F B -1.1171
48 K B -2.2202
49 G B -2.0232
50 Y B -1.4107
51 E B -1.7256
52 G B 0.0000
53 S B 0.0000
54 L B 0.2420
55 I B 0.2815
56 K B -0.6145
57 L B 0.3907
58 T B -0.4388
59 S B -0.9895
60 K B -1.8098
61 Q B -1.6061
62 P B 0.0000
63 V B 0.1446
64 G B 0.0000
65 F B 0.6153
66 V B 0.0000
67 S B 0.0000
68 F B 0.0000
69 D B -2.6893
70 S B -2.2964
71 R B -2.1460
72 S B -1.4980
73 E B -1.8558
74 A B 0.0000
75 E B -2.3376
76 A B -1.4505
77 A B 0.0000
78 K B -2.1031
79 N B -2.2703
80 A B -0.8492
81 L B -1.0038
82 N B -2.0105
83 G B -1.6543
84 I B -1.1642
85 R B -2.1322
86 F B 0.0000
87 D B -1.2329
88 P B -1.3939
89 E B -1.9735
90 I B -1.0587
91 P B -1.2631
92 Q B -2.0517
93 T B -1.7292
94 L B 0.0000
95 R B -2.9086
96 L B 0.0000
97 E B -2.4699
98 F B -1.0937
99 A B -0.8534
100 K B -1.7615
101 A B -1.6276
102 N B -1.3560
103 T B -1.0753
104 K B -1.7795
105 M B -1.2973
106 A B -1.8448
107 K B -2.9409
108 N B -2.8231
109 K B -2.5912
110 L B -1.3941
111 V B -0.9618
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Laboratory of Theory of Biopolymers 2018