Project name: OTUB1 7 [mutate: FL133A]

Status: done

Started: 2020-11-19 12:27:49
Settings
Chain sequence(s) A: NPLVSERLELSVLYKEYAEDDNIYQQKIKDLHKKYSYIRKTRPDGNCFYRAFGFSHLEALLDDSKELLQRFKAVSAKSKEDLVSQGFTEFTIEDFHNTFMDLIEQVEKQTSVADLLASFNDQSTSDYLVVYLRLLTSGYLQRRESKFFEHFIEGGRTVKEFCQQEVEPMCKKESDHIHIIALAQALSVSIQVEYMDGEGGTTNPHIFPEGSEPKVYLLYRPGHYDILYK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues FL133A
Energy difference between WT (input) and mutated protein (by FoldX) -0.0948602 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:03:54)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:57)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:20)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:05:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:22)
Show buried residues

Minimal score value
-4.0854
Maximal score value
0.3772
Average score
-1.0487
Total score value
-236.9962

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
45 N A -1.5650
46 P A -1.5875
47 L A 0.0000
48 V A 0.0000
49 S A 0.0000
50 E A -2.7932
51 R A -2.9263
52 L A -1.9051
53 E A -2.1377
54 L A 0.0000
55 S A -1.0394
56 V A -0.7183
57 L A 0.0000
58 Y A -0.9564
59 K A -1.8735
60 E A -1.3564
61 Y A -1.2780
62 A A -2.0494
63 E A -3.2531
64 D A -3.0019
65 D A -1.9199
66 N A -1.6265
67 I A 0.1190
68 Y A -0.6987
69 Q A -1.2147
70 Q A -1.0000
71 K A 0.0000
72 I A 0.0000
73 K A -2.5440
74 D A -2.4532
75 L A 0.0000
76 H A -2.9935
77 K A -3.4635
78 K A -3.3337
79 Y A 0.0000
80 S A -1.7901
81 Y A -1.4196
82 I A 0.0000
83 R A 0.0000
84 K A -1.3137
85 T A 0.0000
86 R A -1.2084
87 P A -1.0687
88 D A -0.7603
89 G A -0.7221
90 N A 0.0000
91 C A 0.0000
92 F A 0.0000
93 Y A 0.0000
94 R A 0.0000
95 A A 0.0000
96 F A 0.0000
97 G A 0.0000
98 F A 0.0000
99 S A 0.0000
100 H A 0.0000
101 L A 0.0000
102 E A -0.5784
103 A A -0.8731
104 L A 0.0000
105 L A -1.6945
106 D A -2.3388
107 D A -2.1551
108 S A -2.5079
109 K A -2.8564
110 E A -2.1164
111 L A 0.0000
112 Q A -2.6380
113 R A -1.7834
114 F A 0.0000
115 K A -1.9295
116 A A -0.9834
117 V A -0.6913
118 S A 0.0000
119 A A -1.3943
120 K A -2.3341
121 S A 0.0000
122 K A -2.2700
123 E A -2.9613
124 D A -1.7725
125 L A 0.0000
126 V A -1.0683
127 S A -1.0786
128 Q A -1.0418
129 G A -0.8478
130 F A -0.4834
131 T A -0.5509
132 E A -1.7411
133 L A 0.1427 mutated: FL133A
134 T A -0.4222
135 I A 0.0000
136 E A -2.5406
137 D A -2.3904
138 F A -1.1798
139 H A 0.0000
140 N A -2.5020
141 T A -1.8136
142 F A 0.0000
143 M A -1.6431
144 D A -2.8257
145 L A 0.0000
146 I A 0.0000
147 E A -3.5444
148 Q A -3.0168
149 V A 0.0000
150 E A -4.0854
151 K A -3.5881
152 Q A -3.2093
153 T A -2.0218
154 S A -0.9002
155 V A -0.2714
156 A A -0.7333
157 D A -1.7423
158 L A 0.0000
159 L A -0.8227
160 A A -0.8587
161 S A -1.0112
162 F A 0.0000
163 N A -1.5278
164 D A -1.8582
165 Q A -1.5783
166 S A -0.9376
167 T A -0.9169
168 S A 0.0000
169 D A -0.4467
170 Y A -0.1478
171 L A 0.0000
172 V A 0.0000
173 V A 0.3772
174 Y A 0.0000
175 L A 0.0000
176 R A 0.0000
177 L A 0.0000
178 L A 0.0000
179 T A 0.0000
180 S A 0.0000
181 G A 0.0000
182 Y A -0.8819
183 L A 0.0000
184 Q A -2.1034
185 R A -2.4976
186 E A -1.8441
187 S A -2.1655
188 K A -2.2168
189 F A -0.6554
190 F A 0.0000
191 E A -2.4946
192 H A -1.7354
193 F A -0.7520
194 I A -1.5350
195 E A -2.4668
196 G A -1.6821
197 G A -1.7277
198 R A -2.2334
199 T A -2.1015
200 V A 0.0000
201 K A -3.2537
202 E A -2.9478
203 F A 0.0000
204 C A 0.0000
205 Q A -2.6935
206 Q A -2.4101
207 E A -2.1273
208 V A 0.0000
209 E A -1.1032
210 P A -0.8322
211 M A -0.1095
212 C A -0.1674
213 K A -1.5488
214 E A -1.4212
215 S A 0.0000
216 D A -1.4885
217 H A -0.9199
218 I A 0.0000
219 H A 0.0000
220 I A 0.0000
221 I A -0.2673
222 A A 0.0000
223 L A 0.0000
224 A A 0.0000
225 Q A -0.8267
226 A A -0.2997
227 L A 0.0000
228 S A -0.5497
229 V A 0.0000
230 S A -1.1777
231 I A 0.0000
232 Q A -0.7338
233 V A 0.0000
234 E A 0.0000
235 Y A -0.9818
236 M A 0.0000
237 D A -2.0441
239 G A -1.9825
240 E A -2.3035
241 G A -1.0114
242 G A -1.1184
243 T A -1.4479
244 T A -1.5905
245 N A -2.0082
246 P A -0.8251
247 H A -0.9312
248 I A -0.7289
249 F A 0.0000
250 P A -1.3875
251 E A -2.2332
252 G A -1.7061
253 S A -1.7949
254 E A -2.4288
255 P A -1.6719
256 K A -1.6133
257 V A 0.0000
258 Y A -0.3984
259 L A 0.0000
260 L A 0.0000
261 Y A -0.3738
262 R A 0.0000
263 P A -0.9110
264 G A -0.8233
265 H A -0.7516
266 Y A 0.0000
267 D A 0.0000
268 I A 0.0000
269 L A 0.0000
270 Y A -1.1938
271 K A -2.2044
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Laboratory of Theory of Biopolymers 2018