Project name: Swey-01

Status: done

Started: 2025-02-24 07:53:01
Settings
Chain sequence(s) A: LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENDECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLVCQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHIAEAAAKEAAAKEAAAKAAEAAAKEAAAKEAAAKAQDKCKKVYENYPVSKCQLANQCNYDCKLDKHARSGECFYDEKRNLQCICDYCEY
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                                          (00:04:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:09)
Show buried residues

Minimal score value
-4.2501
Maximal score value
2.0259
Average score
-1.3507
Total score value
-337.6755

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 1.1688
2 I A 2.0259
3 V A 0.0000
4 T A 0.3438
5 Q A -0.5542
6 T A -0.7578
7 M A -1.1273
8 K A -1.9513
9 G A -1.2102
10 L A -1.0526
11 D A -1.3261
12 I A -1.3971
13 Q A -2.1112
14 K A -2.3827
15 V A 0.0000
16 A A -1.2639
17 G A -0.9465
18 T A -0.5368
19 W A 0.0000
20 Y A -0.2878
21 S A 0.0000
22 L A 0.0000
23 A A 0.0000
24 M A 0.0000
25 A A 0.0000
26 A A 0.0000
27 S A -0.8135
28 D A -1.1333
29 I A -0.1131
30 S A -0.5173
31 L A -0.5153
32 L A 0.0000
33 D A -2.0136
34 A A -1.3728
35 Q A -2.0409
36 S A -2.0072
37 A A 0.0000
38 P A -0.9824
39 L A 0.0000
40 R A -0.9322
41 V A 0.0000
42 Y A 0.0000
43 V A 0.0000
44 E A -0.8343
45 E A -1.0692
46 L A 0.0000
47 K A -1.4466
48 P A -1.7370
49 T A -1.6215
50 P A -1.4988
51 E A -2.5622
52 G A -2.3395
53 D A -2.4833
54 L A 0.0000
55 E A -1.0205
56 I A 0.0000
57 L A -1.2762
58 L A 0.0000
59 Q A -1.3786
60 K A -1.7335
61 W A -2.7615
62 E A -3.9013
63 N A -3.6073
64 D A -4.2501
65 E A -4.2085
66 C A -2.5348
67 A A -2.2751
68 Q A -2.3040
69 K A -2.0205
70 K A -2.0410
71 I A 0.0000
72 I A -0.7052
73 A A 0.0000
74 E A -3.2953
75 K A -3.3508
76 T A -2.2303
77 K A -1.7366
78 I A -0.7044
79 P A -0.9715
80 A A 0.0000
81 V A 0.0000
82 F A 0.0000
83 K A -2.9957
84 I A 0.0000
85 D A -2.5577
86 A A -1.5691
87 L A -0.8535
88 N A -2.0606
89 E A 0.0000
90 N A -2.0430
91 K A -1.9163
92 V A 0.0000
93 L A 0.0000
94 V A 0.0000
95 L A 0.0000
96 D A -1.0247
97 T A -1.2015
98 D A -1.4953
99 Y A -1.9259
100 K A -2.8465
101 K A -2.9748
102 Y A 0.0000
103 L A 0.0000
104 L A 0.0000
105 F A 0.0000
106 C A 0.0000
107 M A 0.0000
108 E A 0.0000
109 N A 0.0000
110 S A -0.9784
111 A A -1.9146
112 E A -2.8679
113 P A -2.4868
114 E A -3.1853
115 Q A -2.3661
116 S A -1.3591
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 -1.6095
125 T A -1.0731
126 P A -1.0598
127 E A -1.4246
128 V A -0.0641
129 D A -1.9813
130 D A -3.0684
131 E A -3.5996
132 A A 0.0000
133 L A -2.4120
134 E A -4.0285
135 K A -3.2054
136 F A 0.0000
137 D A -3.8195
138 K A -3.5554
139 A A -2.3091
140 L A 0.0000
141 K A -2.5259
142 A A -1.2048
143 L A -0.3788
144 P A -0.6025
145 M A -0.9522
146 H A -1.1887
147 I A -1.1627
148 R A -1.9817
149 L A -0.8931
150 S A -0.2509
151 F A -0.0006
152 N A -1.1089
153 P A 0.0000
154 T A -1.4788
155 Q A -2.1132
156 L A 0.0000
157 E A -2.8235
158 E A -2.5161
159 Q A -1.6287
160 C A -1.8703
161 H A -1.6982
162 I A 0.1535
163 A A -1.2896
164 E A -2.2317
165 A A -1.3377
166 A A -1.4011
167 A A -2.5406
168 K A -3.4117
169 E A -3.4082
170 A A -2.5291
171 A A -2.5199
172 A A -2.5904
173 K A -3.4638
174 E A -3.4337
175 A A -2.2584
176 A A -1.8676
177 A A -2.2995
178 K A -2.9530
179 A A -1.8748
180 A A -1.9101
181 E A -3.0024
182 A A -2.2682
183 A A -1.8635
184 A A -2.2734
185 K A -3.3778
186 E A -3.4990
187 A A -2.5531
188 A A -2.3699
189 A A -2.5274
190 K A -3.3744
191 E A -3.4239
192 A A -2.3574
193 A A -2.0740
194 A A -2.4354
195 K A -3.1007
196 A A -2.6782
197 Q A -3.1572
198 D A -3.6789
199 K A -3.4650
200 C A -2.9244
201 K A -2.9155
202 K A -2.0794
203 V A -0.4392
204 Y A 0.3996
205 E A -0.7933
206 N A -1.1858
207 Y A -0.5778
208 P A -0.5025
209 V A 0.3286
210 S A -0.2688
211 K A -0.9915
212 C A 0.0000
213 Q A -0.8529
214 L A -0.1237
215 A A -0.7572
216 N A -1.2449
217 Q A -0.9677
218 C A 0.0000
219 N A -1.2003
220 Y A 0.2976
221 D A -0.3412
222 C A 0.0000
223 K A -2.1040
224 L A -0.0952
225 D A -1.8757
226 K A -2.8192
227 H A -2.6596
228 A A 0.0000
229 R A -2.8774
230 S A -1.8202
231 G A 0.0000
232 E A -1.2519
233 C A 0.4361
234 F A 1.7941
235 Y A 0.6358
236 D A -1.5361
237 E A -3.0384
238 K A -3.5360
239 R A -2.9350
240 N A -1.7162
241 L A -0.1180
242 Q A 0.0266
243 C A 0.0000
244 I A -0.0826
245 C A 0.0000
246 D A -2.0349
247 Y A -2.2541
248 C A -2.1677
249 E A -1.9728
250 Y A 0.0351
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Laboratory of Theory of Biopolymers 2018