Project name: Sirius_5

Status: done

Started: 2025-02-24 07:41:30
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Chain sequence(s) A: LIVTQTLKGLDIQKVAGTWYSLACAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENDECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCCENSAEPEQSLVCQCLVRTPEVDDEALEKFDKALKALPLHIRLSFNPTQLEEQCHIMEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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]                                                (00:00:00)
[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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:13)
Show buried residues

Minimal score value
-3.9237
Maximal score value
2.1158
Average score
-1.0428
Total score value
-200.2134

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 L A 1.2658
2 I A 2.0439
3 V A 0.0000
4 T A 0.1096
5 Q A -1.1341
6 T A -0.8468
7 L A -1.0050
8 K A -1.9525
9 G A -1.2340
10 L A -1.1153
11 D A -1.5815
12 I A -1.3920
13 Q A -2.1883
14 K A -2.5753
15 V A 0.0000
16 A A -1.2871
17 G A -1.1078
18 T A -0.5402
19 W A 0.0000
20 Y A -0.5612
21 S A 0.0000
22 L A 0.0000
23 A A 0.0000
24 C A 0.0000
25 A A 0.0000
26 A A 0.0000
27 S A -0.8945
28 D A -1.6456
29 I A -0.7635
30 S A -0.7236
31 L A -0.4998
32 L A 0.0000
33 D A -1.2115
34 A A -0.6425
35 Q A -0.9407
36 S A -1.1372
37 A A 0.0000
38 P A -0.4456
39 L A 0.0691
40 R A 0.0000
41 V A -0.1195
42 Y A 0.0000
43 V A 0.0000
44 E A -1.0816
45 E A -1.0665
46 L A 0.0000
47 K A -1.3029
48 P A -1.4988
49 T A -1.4700
50 P A -1.4429
51 E A -2.4147
52 G A -2.0473
53 D A -2.0001
54 L A 0.0000
55 E A -0.9523
56 I A 0.0000
57 L A -1.3020
58 L A 0.0000
59 Q A -1.5412
60 K A -1.4756
61 W A -2.2435
62 E A -3.5144
63 N A -3.4491
64 D A -3.8308
65 E A -3.7037
66 C A -2.3819
67 A A -2.0273
68 Q A -2.3737
69 K A -2.1641
70 K A -2.1272
71 I A -0.7064
72 I A -0.5759
73 A A 0.0000
74 E A -2.5839
75 K A -2.4044
76 T A -1.6628
77 K A -1.5943
78 I A -0.5943
79 P A -0.8943
80 A A 0.0000
81 V A 0.0000
82 F A 0.0000
83 K A -2.1439
84 I A 0.0000
85 D A -2.1884
86 A A -0.4484
87 L A -0.0829
88 N A -1.9772
89 E A -3.0468
90 N A 0.0000
91 K A -1.8145
92 V A 0.0000
93 L A 0.0000
94 V A 0.0000
95 L A -0.3023
96 D A -0.6347
97 T A -0.9506
98 D A -1.4441
99 Y A -1.8353
100 K A -2.5482
101 K A -2.2299
102 Y A 0.0000
103 L A 0.0000
104 L A 0.0000
105 F A 0.2051
106 C A 0.0000
107 C A -0.2383
108 E A -0.5739
109 N A -1.5792
110 S A -1.8804
111 A A -2.4309
112 E A -3.1158
113 P A -2.4547
114 E A -3.1042
115 Q A -2.2899
116 S A -1.1526
117 L A 0.0000
118 V A 0.0000
119 C A 0.0000
120 Q A 0.0000
121 C A 0.0000
122 L A 0.0000
123 V A 0.0000
124 R A -1.3563
125 T A -0.9453
126 P A -1.2688
127 E A -1.4902
128 V A -0.1591
129 D A -1.6808
130 D A -3.0509
131 E A -3.4836
132 A A 0.0000
133 L A -2.3638
134 E A -3.9237
135 K A -3.0678
136 F A 0.0000
137 D A -3.1161
138 K A -3.2627
139 A A -2.0547
140 L A -1.8326
141 K A -2.4441
142 A A -1.2557
143 L A -0.3557
144 P A -0.3923
145 L A -0.8241
146 H A -1.6617
147 I A 0.0000
148 R A -1.0440
149 L A 0.0000
150 S A -0.6186
151 F A 0.0000
152 N A -1.8442
153 P A -1.6583
154 T A -1.6892
155 Q A -2.7131
156 L A 0.0000
157 E A -3.0874
158 E A -3.1440
159 Q A 0.0000
160 C A 0.0000
161 H A -1.8472
162 I A -1.1089
163 M A -0.0644
164 E A -1.5943
165 G A -1.0311
166 T A -0.6163
167 F A -0.5302
168 T A -0.8108
169 S A -1.0404
170 D A -2.1564
171 V A 0.0000
172 S A -1.0783
173 S A -1.2103
174 Y A -0.6027
175 L A -1.1134
176 E A -2.4110
177 G A -1.5226
178 Q A -1.6795
179 A A -1.1787
180 A A -0.7128
181 K A -1.6218
182 E A -1.0138
183 F A 1.7007
184 I A 2.1158
185 A A 1.0264
186 W A 1.0257
187 L A 1.4468
188 V A 1.6176
189 R A -0.6895
190 G A -1.2262
191 R A -2.0810
192 G A -1.6694
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Laboratory of Theory of Biopolymers 2018