Project name: Sirius_4

Status: done

Started: 2025-02-24 07:41:53
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Chain sequence(s) A: LIVTQTLKGLDIQKVAGTWYSLALAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENDECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCLENSAEPEQSLVCQCLVRTPEVDDEALEKFDKALKALPLHIRLSFNPTQLEEQCHIMEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:05:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:48)
Show buried residues

Minimal score value
-3.8184
Maximal score value
2.0524
Average score
-1.0182
Total score value
-195.5024

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 1.1492
2 I A 2.0524
3 V A 0.0000
4 T A 0.1169
5 Q A -1.1335
6 T A -0.8044
7 L A -1.0124
8 K A -1.9188
9 G A -1.3051
10 L A -1.1038
11 D A -1.5770
12 I A -1.4650
13 Q A -2.1898
14 K A -2.5266
15 V A 0.0000
16 A A -1.3009
17 G A -1.1213
18 T A -0.5824
19 W A 0.0000
20 Y A -0.7350
21 S A 0.0000
22 L A 0.0000
23 A A 0.0000
24 L A 0.0000
25 A A 0.0000
26 A A 0.0000
27 S A -0.8499
28 D A -1.4749
29 I A -0.5049
30 S A -0.5359
31 L A -0.3246
32 L A 0.0000
33 D A -0.9766
34 A A -0.5188
35 Q A -0.8308
36 S A -0.9659
37 A A 0.0000
38 P A -0.3546
39 L A 0.1278
40 R A 0.0000
41 V A -0.0631
42 Y A 0.0000
43 V A 0.0000
44 E A -1.3989
45 E A -1.1725
46 L A 0.0000
47 K A -1.4136
48 P A -1.5543
49 T A -1.5857
50 P A -1.4586
51 E A -2.5415
52 G A -2.2755
53 D A -2.3517
54 L A 0.0000
55 E A -1.0316
56 I A 0.0000
57 L A -1.4003
58 L A 0.0000
59 Q A -1.7870
60 K A 0.0000
61 W A -2.0064
62 E A -3.1922
63 N A -3.3066
64 D A -3.7831
65 E A -3.6749
66 C A -2.3528
67 A A -1.8749
68 Q A -2.2711
69 K A -2.0365
70 K A -2.1423
71 I A -0.7064
72 I A -0.8102
73 A A 0.0000
74 E A -3.1495
75 K A -3.0841
76 T A -1.9597
77 K A -1.5892
78 I A -0.3633
79 P A -0.8068
80 A A 0.0000
81 V A 0.0000
82 F A 0.0000
83 K A -2.5517
84 I A 0.0000
85 D A -2.4644
86 A A -0.7850
87 L A -0.6214
88 N A -2.2648
89 E A -3.0671
90 N A 0.0000
91 K A -1.6192
92 V A 0.0000
93 L A 0.0000
94 V A 0.0000
95 L A -0.3862
96 D A -0.6752
97 T A -0.7279
98 D A -1.5781
99 Y A -1.7660
100 K A -2.4402
101 K A -2.0238
102 Y A 0.0000
103 L A 0.0000
104 L A 0.0000
105 F A 0.2430
106 C A 0.0000
107 L A -0.0314
108 E A 0.0000
109 N A -1.8086
110 S A -1.9134
111 A A -2.5212
112 E A -3.1895
113 P A -2.5160
114 E A -3.2465
115 Q A -2.3970
116 S A -1.4614
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 -1.3462
125 T A -1.1094
126 P A -1.2985
127 E A -1.5405
128 V A -0.1257
129 D A -1.4860
130 D A -2.7965
131 E A -3.0767
132 A A 0.0000
133 L A -2.1666
134 E A -3.8184
135 K A -3.0079
136 F A 0.0000
137 D A -3.4588
138 K A -3.2695
139 A A -2.1467
140 L A 0.0000
141 K A -2.4452
142 A A -1.2895
143 L A -0.4227
144 P A -0.5654
145 L A 0.0000
146 H A -1.3777
147 I A 0.0000
148 R A -0.9223
149 L A 0.0000
150 S A -0.5772
151 F A 0.0000
152 N A -1.8038
153 P A -1.2682
154 T A -1.4462
155 Q A -2.5309
156 L A 0.0000
157 E A -3.1323
158 E A -3.0993
159 Q A 0.0000
160 C A 0.0000
161 H A -2.1954
162 I A -1.2904
163 M A -0.2994
164 E A -1.7882
165 G A -1.0959
166 T A -0.6899
167 F A -0.4920
168 T A -0.6804
169 S A -0.9226
170 D A -1.7879
171 V A 0.0000
172 S A -0.8339
173 S A -0.9122
174 Y A -0.0365
175 L A -0.7537
176 E A -2.0300
177 G A -1.3319
178 Q A -1.4276
179 A A -1.0815
180 A A -0.6736
181 K A -1.6523
182 E A -0.9977
183 F A 1.6542
184 I A 1.9400
185 A A 0.9602
186 W A 1.0923
187 L A 1.3458
188 V A 1.5266
189 R A -0.7477
190 G A -1.3459
191 R A -2.1234
192 G A -1.6795
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Laboratory of Theory of Biopolymers 2018