Project name: Swave

Status: done

Started: 2025-02-24 07:50:08
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Chain sequence(s) A: KGDEESLAAEAAAKEAAAKEAAAKAAEAAAKEAAAKEAAAKALIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENDECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLVCQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHI
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                                          (00:06:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:34)
Show buried residues

Minimal score value
-4.3302
Maximal score value
1.5263
Average score
-1.3707
Total score value
-279.6328

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 K A -3.1917
2 G A -3.0423
3 D A -3.5691
4 E A -3.5895
5 E A -3.4904
6 S A -2.2225
7 L A -0.8431
8 A A -1.1087
9 A A -1.2982
10 E A -2.1864
11 A A -1.4203
12 A A -1.3484
13 A A -1.8615
14 K A -3.3461
15 E A -3.4817
16 A A -2.5068
17 A A -2.1886
18 A A -2.5289
19 K A -3.4212
20 E A -3.4144
21 A A -2.2289
22 A A -1.8117
23 A A -2.2640
24 K A -2.9491
25 A A -1.8450
26 A A -1.8601
27 E A -3.0053
28 A A -2.2699
29 A A -1.8110
30 A A -2.2592
31 K A -3.2930
32 E A -3.3903
33 A A -2.3307
34 A A -2.1095
35 A A -2.2306
36 K A -2.9793
37 E A -2.5762
38 A A -1.4159
39 A A -1.0613
40 A A -1.0610
41 K A -1.3208
42 A A -0.4072
43 L A 0.1321
44 I A 0.0000
45 V A 0.5411
46 T A -0.0507
47 Q A -0.4162
48 T A -0.4375
49 M A -1.1144
50 K A -2.0659
51 G A -1.3927
52 L A 0.0000
53 D A -1.6610
54 I A -1.5927
55 Q A -2.1071
56 K A -2.6415
57 V A 0.0000
58 A A -1.2680
59 G A -0.8978
60 T A -0.4920
61 W A 0.0000
62 Y A -0.0964
63 S A 0.0000
64 L A 0.0000
65 A A 0.0000
66 M A 0.0000
67 A A 0.0000
68 A A 0.0000
69 S A -0.8215
70 D A -0.9192
71 I A 0.0367
72 S A -0.4018
73 L A -0.3912
74 L A 0.0000
75 D A -1.8814
76 A A -1.1708
77 Q A -1.9550
78 S A -1.9221
79 A A 0.0000
80 P A -0.8252
81 L A 0.0000
82 R A -0.7145
83 V A 0.0000
84 Y A 0.0000
85 V A 0.0000
86 E A -1.0064
87 E A -0.9550
88 L A 0.0000
89 K A -1.3921
90 P A -1.6920
91 T A -1.5561
92 P A -1.4746
93 E A -2.5573
94 G A -2.3522
95 D A -2.3744
96 L A 0.0000
97 E A -0.8530
98 I A 0.0000
99 L A -1.2264
100 L A 0.0000
101 Q A 0.0000
102 K A -1.6595
103 W A -2.2777
104 E A -3.3006
105 N A -3.3207
106 D A -3.7818
107 E A -3.3723
108 C A -1.8765
109 A A -1.6905
110 Q A -2.0417
111 K A -2.1355
112 K A -2.0805
113 I A 0.0000
114 I A -0.4756
115 A A 0.0000
116 E A -3.1926
117 K A -3.3455
118 T A -2.2955
119 K A -1.8390
120 I A -0.8310
121 P A -1.2405
122 A A 0.0000
123 V A 0.0000
124 F A 0.0000
125 K A -2.9081
126 I A 0.0000
127 D A -2.5219
128 A A -1.5286
129 L A -0.8365
130 N A -2.1057
131 E A 0.0000
132 N A -2.1347
133 K A -2.0734
134 V A 0.0000
135 L A 0.0000
136 V A 0.0000
137 L A 0.0000
138 D A -1.4300
139 T A 0.0000
140 D A -1.6586
141 Y A -1.9824
142 K A -2.6491
143 K A -2.4113
144 Y A 0.0000
145 L A 0.0000
146 L A 0.0000
147 F A 0.0000
148 C A 0.0000
149 M A 0.0000
150 E A -1.2293
151 N A -2.0577
152 S A -1.8567
153 A A -2.0285
154 E A -2.9020
155 P A -2.5308
156 E A -3.2590
157 Q A -2.9986
158 S A -1.7732
159 L A 0.0000
160 V A 0.0000
161 C A 0.0000
162 Q A 0.0000
163 C A 0.0000
164 L A 0.0000
165 V A 0.0000
166 R A -1.3797
167 T A -0.9745
168 P A -0.8286
169 E A -1.4212
170 V A -0.0889
171 D A -1.7640
172 D A -3.1068
173 E A -3.6559
174 A A 0.0000
175 L A -2.6336
176 E A -4.3302
177 K A -3.8801
178 F A 0.0000
179 D A -3.8282
180 K A -3.8175
181 A A -2.5213
182 L A 0.0000
183 K A -2.6054
184 A A -1.1570
185 L A 0.0000
186 P A -0.9929
187 M A -0.9249
188 H A -1.1280
189 I A -1.1007
190 R A -1.8040
191 L A -0.8873
192 S A -0.3761
193 F A 0.0000
194 N A -1.3137
195 P A 0.0000
196 T A -1.1654
197 Q A -1.9717
198 L A -0.7246
199 E A -2.1542
200 E A -2.5603
201 Q A 0.0000
202 C A 0.0000
203 H A 0.0767
204 I A 1.5263
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Laboratory of Theory of Biopolymers 2018