Project name: test

Status: done

Started: 2021-10-15 20:56:44
Settings
Chain sequence(s) A: VQAVAVLKGDAGVSGVVKFEQASESEPTTVSYEIAGNSPNAERGFHIHEFGDATNGCVSAGPHFNPFKKTHGAPTDEVRHVGDMGNVKTDENGVAKGSFKDSLIKLIGPTSVVGRSVVIHAGQDDLGKGDTEESLKTGNAGPRPACGVIGLTN
input PDB
Selected Chain(s) A
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 A 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                                          (00:02:03)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:02:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)
Show buried residues

Minimal score value
-3.3203
Maximal score value
1.5561
Average score
-0.7523
Total score value
-115.0948

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 V A 1.0848
2 Q A -0.0518
3 A A 0.0000
4 V A 0.6191
5 A A 0.0000
6 V A 1.4900
7 L A 0.0000
8 K A -1.7638
9 G A -2.3495
10 D A -2.5133
11 A A -1.5592
12 G A -1.4856
13 V A 0.0000
14 S A -0.9865
15 G A -0.4089
16 V A 0.2950
17 V A 0.0000
18 K A -0.8456
19 F A 0.0000
20 E A -1.7158
21 Q A 0.0000
22 A A -0.6574
23 S A -1.4466
24 E A -2.3295
25 S A -1.9100
26 E A -2.6389
27 P A -1.9372
28 T A 0.0000
29 T A -1.6157
30 V A 0.0000
31 S A -1.3300
32 Y A -1.1737
33 E A -2.1975
34 I A 0.0000
35 A A -1.1197
36 G A -0.8814
37 N A -1.5337
38 S A -1.6859
39 P A -2.7542
40 N A -3.2081
41 A A -2.6081
42 E A -3.1402
43 R A -2.2053
44 G A 0.0000
45 F A 0.0000
46 H A 0.0000
47 I A 0.0000
48 H A 0.0000
49 E A -0.0647
50 F A 0.9942
51 G A 0.1257
52 D A -0.5482
53 A A -0.3023
54 T A -0.8241
55 N A -1.1489
56 G A -1.1825
57 C A 0.0126
58 V A 1.1255
59 S A 0.1905
60 A A 0.0000
61 G A 0.4128
62 P A -0.1295
63 H A 0.0000
64 F A 0.0000
65 N A -0.6143
66 P A -0.1701
67 F A 0.4776
68 K A -1.4796
69 K A -1.6403
70 T A -0.6690
71 H A 0.0000
72 G A 0.0000
73 A A 0.0000
74 P A -0.3256
75 T A -0.5575
76 D A -0.9524
77 E A -1.5868
78 V A -0.1218
79 R A 0.0000
80 H A 0.0000
81 V A 0.0000
82 G A 0.0000
83 D A 0.0000
84 M A 0.0000
85 G A 0.0000
86 N A -1.6066
87 V A 0.0000
88 K A -3.3088
89 T A 0.0000
90 D A -3.3203
91 E A -3.3035
92 N A -2.7368
93 G A 0.0000
94 V A -2.1966
95 A A 0.0000
96 K A -2.8174
97 G A -1.6373
98 S A -1.0872
99 F A -0.4631
100 K A -1.8818
101 D A 0.0000
102 S A -1.0791
103 L A -0.1980
104 I A 0.0000
105 K A -1.0826
106 L A 0.0000
107 I A -0.2792
108 G A -0.6684
109 P A -0.3724
110 T A -0.1486
111 S A -0.2895
112 V A 0.0000
113 V A 0.7926
114 G A 0.2091
115 R A 0.0473
116 S A 0.0000
117 V A 0.0000
118 V A 0.0000
119 I A 0.0000
120 H A 0.0000
121 A A -0.8802
122 G A -1.4999
123 Q A -2.2376
124 D A 0.0000
125 D A -1.6402
126 L A -0.8057
127 G A -1.5720
128 K A -2.1635
129 G A -2.4001
130 D A -2.8448
131 T A -2.6746
132 E A -3.0229
133 E A -2.9781
134 S A 0.0000
135 L A -1.6490
136 K A -2.3247
137 T A -1.5008
138 G A 0.0000
139 N A -2.0294
140 A A 0.0000
141 G A -1.1600
142 P A -0.5839
143 R A -0.4851
144 P A -1.3460
145 A A 0.0000
146 C A 0.0943
147 G A 0.4571
148 V A 1.2014
149 I A 0.0000
150 G A 0.9835
151 L A 1.5561
152 T A 0.0911
153 N A -0.7087
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Laboratory of Theory of Biopolymers 2018