Project name: VP40_mut

Status: done

Started: 2026-06-12 09:37:08
Settings
Chain sequence(s) A: SDTPSNSLRPIADDNIDHPSHTPTSVSSAFILEAMVNVISGPKVLMKQIPIWLPLGVADQKTYSFDSTRAAIMRASYTITHFGKTSNPLVAINRLGPGIPDHPLRLLRIGNQAFLQEFVLPPVQLPQYFTFDLTALKLITQPLPAATWTDDTPTGPTGILRPGISFHPKLRPILLPGKTGEEGSSSDLTSPDKIQAIMNFLQDLKLVPIDPAKNIMGIEVPELLVHRLTGEEITTKNGQPIIPILLPKYIGMDPISQGDLTMVRTQDCDTCHSPASLP
B: DTPSNSLRPIADDNIDHPSHTPTSVSSAFILEAMVNVISGPKVLMKQIPIWLPLGVADQKTYSFDSTRAAIMRASYTITHFGKTSNPLVAINRLGPGIPDHPLRLLRIGNQAFLQEFVLPPVQLPQYFTFDLTALKLITQPLPAATWTDDTPTGPTGILRPGISFHPKLRPILLPGKTGEEGSSSDLTSPDKIQAIMNFLQDLKLVPIDPAKNIMGIEVPELLVHRLTGEEITTKNGQPIIPILLPKYIGMDPISQGDLTMVRTQDCDTCHSPASLPP
input PDB
Selected Chain(s) A,B
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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:13)
Show buried residues

Minimal score value
-3.3135
Maximal score value
1.1352
Average score
-0.5679
Total score value
-315.7607

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
44 S A -0.1125
45 D A -0.2714
46 T A -0.2973
47 P A -0.7462
48 S A -0.9289
49 N A -1.1507
50 S A -0.7706
51 L A -0.1817
52 R A 0.0000
53 P A 0.0000
54 I A 0.0658
55 A A 0.0000
56 D A -1.6583
57 D A -2.6893
58 N A -2.5245
59 I A 0.0000
60 D A -2.0379
61 H A 0.0000
62 P A -0.7915
63 S A -0.6299
64 H A 0.0000
65 T A -0.4607
66 P A -0.3395
67 T A -0.6077
68 S A -0.5072
69 V A -0.2483
70 S A 0.0000
71 S A 0.0000
72 A A 0.0000
73 F A 0.0000
74 I A 0.0000
75 L A 0.0000
76 E A -0.4846
77 A A 0.0000
78 M A -0.5007
79 V A 0.0000
80 N A 0.0000
81 V A 0.0000
82 I A 0.0938
83 S A -0.1763
84 G A -0.8321
85 P A -0.9209
86 K A -1.1654
87 V A 0.1106
88 L A 0.1354
89 M A -0.2615
90 K A -1.6281
91 Q A -1.5874
92 I A -0.6198
93 P A -0.4265
94 I A 0.0000
95 W A 0.0000
96 L A 0.0000
97 P A -0.2671
98 L A 0.0000
99 G A -0.0101
100 V A 0.0320
101 A A 0.0000
102 D A -0.9215
103 Q A -1.2369
104 K A -2.0306
105 T A -1.3612
106 Y A -0.7460
107 S A -0.6303
108 F A 0.0000
109 D A -0.3326
110 S A -0.2402
111 T A 0.0000
112 R A 0.0000
113 A A 0.0000
114 A A 0.0000
115 I A 0.0000
116 M A 0.0000
117 R A 0.0000
118 A A 0.0000
119 S A 0.0000
120 Y A 0.0000
121 T A 0.0000
122 I A 0.0000
123 T A 0.0000
124 H A 0.0000
125 F A 0.4103
126 G A 0.0000
127 K A -1.0920
128 T A -0.8174
129 S A -0.6260
130 N A -0.6284
131 P A -0.5512
132 L A 0.0000
133 V A 0.0000
134 A A -0.2296
135 I A 0.0000
136 N A -0.8250
137 R A 0.0000
138 L A 0.3630
139 G A -0.3932
140 P A -0.5036
141 G A -0.6941
142 I A -0.5812
143 P A -1.0876
144 D A -1.9886
145 H A 0.0000
146 P A -0.9094
147 L A 0.0000
148 R A -0.7140
149 L A 0.0000
150 L A 0.0000
151 R A -0.8633
152 I A -0.3685
153 G A -0.4855
154 N A -0.9535
155 Q A -0.6567
156 A A -0.2856
157 F A 0.0000
158 L A 0.0000
159 Q A -0.3738
160 E A -0.6831
161 F A 0.0000
162 V A 0.0000
163 L A 0.0000
164 P A -0.1384
165 P A -0.0309
166 V A 0.4276
167 Q A -0.7045
168 L A -0.1547
169 P A -0.4142
170 Q A -0.8000
171 Y A 0.5420
172 F A 0.0000
173 T A 0.0796
174 F A 0.0000
175 D A -0.9625
176 L A 0.0000
177 T A -0.5269
178 A A -0.1675
179 L A 0.0000
180 K A -0.6517
181 L A 0.0000
182 I A 0.0000
183 T A 0.0000
184 Q A -0.5824
185 P A -0.2838
186 L A 0.0000
187 P A -0.2194
188 A A -0.2138
189 A A -0.6039
190 T A -0.0373
191 W A -0.0345
192 T A -0.1031
193 D A -0.9132
194 D A -1.5261
195 T A -1.1109
196 P A -0.6053
197 T A -0.5757
198 G A -0.3687
199 P A -0.4154
200 T A -0.2524
201 G A -0.0872
202 I A 0.3607
203 L A 0.1407
204 R A 0.0000
205 P A 0.0000
206 G A 0.0000
207 I A 0.0000
208 S A -0.2603
209 F A -0.0237
210 H A -0.5525
211 P A -0.5575
212 K A -0.7293
213 L A -0.2444
214 R A -0.3744
215 P A -0.1641
216 I A 0.4840
217 L A 0.0185
218 L A 0.0000
219 P A 0.0000
220 G A -1.0059
221 K A -1.3371
222 T A -1.6555
223 G A -2.2867
224 E A -3.2426
225 E A -3.2863
226 G A -2.2733
227 S A -1.8788
228 S A -1.8136
229 S A -1.4439
230 D A -1.4952
231 L A -0.2545
232 T A -0.6927
233 S A -1.1736
234 P A -1.6158
235 D A -2.6147
236 K A -1.8838
237 I A 0.0000
238 Q A -1.9833
239 A A 0.0000
240 I A 0.0000
241 M A -0.5265
242 N A -1.2147
243 F A -0.7690
244 L A -1.2683
245 Q A -2.5328
246 D A -2.0758
247 L A 0.0000
248 K A -2.1141
249 L A -0.4926
250 V A -0.1878
251 P A -0.2094
252 I A 0.1061
253 D A -0.3165
254 P A -0.4086
255 A A -0.3092
256 K A -0.6363
257 N A -0.6680
258 I A 0.0000
259 M A 0.0902
260 G A 0.0000
261 I A 0.0000
262 E A -1.5193
263 V A 0.0000
264 P A 0.0000
265 E A -2.0187
266 L A -0.4954
267 L A 0.0000
268 V A 0.0000
269 H A -2.5069
270 R A -2.2885
271 L A -1.2641
272 T A -1.6014
273 G A -2.1493
274 E A -3.2912
275 E A -3.1593
276 I A -1.8750
277 T A -1.3503
278 T A -1.6999
279 K A -2.6548
280 N A -2.3036
281 G A -1.5056
282 Q A -1.7815
283 P A -0.8339
284 I A 0.0000
285 I A 0.0000
286 P A 0.0000
287 I A 0.0000
288 L A -0.0255
289 L A 0.0000
290 P A 0.0000
291 K A -1.2219
292 Y A -0.3870
293 I A -0.2159
294 G A -0.7029
295 M A -0.6102
296 D A -1.8622
297 P A -0.9245
298 I A -0.6215
299 S A -1.5736
300 Q A -2.5231
301 G A -2.5659
302 D A -2.7071
303 L A 0.0000
304 T A -0.3929
305 M A -0.0008
306 V A -0.1360
307 R A -1.1867
308 T A -0.8442
309 Q A -0.9985
310 D A 0.0000
311 C A -0.2102
312 D A -0.4454
313 T A -0.2939
314 C A -0.3319
315 H A -0.4719
316 S A -0.2142
317 P A -0.2060
318 A A -0.0737
319 S A -0.0467
320 L A 0.0030
321 P A -0.2176
45 D B -1.5469
46 T B -0.9410
47 P B -1.0137
48 S B 0.0000
49 N B -1.0432
50 S B -0.6299
51 L B -0.1394
52 R B -0.2280
53 P B 0.0000
54 I B 0.0070
55 A B 0.0000
56 D B -1.6984
57 D B -2.6345
58 N B -2.5197
59 I B 0.0000
60 D B -1.9501
61 H B 0.0000
62 P B -0.6852
63 S B -0.5626
64 H B 0.0000
65 T B -0.4276
66 P B -0.3218
67 T B -0.5739
68 S B -0.4905
69 V B -0.0776
70 S B 0.0000
71 S B 0.0000
72 A B 0.0000
73 F B 0.0000
74 I B 0.0000
75 L B 0.0000
76 E B -0.5584
77 A B 0.0000
78 M B -0.6374
79 V B 0.0000
80 N B -0.8205
81 V B 0.0000
82 I B 0.6322
83 S B 0.2444
84 G B -0.5733
85 P B -0.7112
86 K B -1.3135
87 V B 0.3627
88 L B 1.1225
89 M B 0.1603
90 K B -1.7472
91 Q B -1.8955
92 I B -0.7821
93 P B -0.5724
94 I B 0.0000
95 W B 0.0000
96 L B 0.0000
97 P B 0.0000
98 L B 0.0000
99 G B 0.0000
100 V B 0.0000
101 A B 0.0000
102 D B -0.9423
103 Q B -1.1126
104 K B -1.7450
105 T B -1.2237
106 Y B -0.6811
107 S B -0.6044
108 F B 0.0000
109 D B -0.3549
110 S B -0.2193
111 T B 0.0000
112 R B 0.0000
113 A B 0.0000
114 A B 0.0000
115 I B 0.0000
116 M B 0.0000
117 R B 0.0000
118 A B 0.0000
119 S B 0.0000
120 Y B 0.0000
121 T B 0.0000
122 I B 0.0000
123 T B 0.0000
124 H B 0.0000
125 F B -0.7149
126 G B -1.3390
127 K B -1.8668
128 T B -1.2570
129 S B -1.2225
130 N B -1.8287
131 P B -1.4350
132 L B 0.0000
133 V B 0.0000
134 A B 0.0000
135 I B 0.0000
136 N B -0.0592
137 R B 0.0000
138 L B 0.4300
139 G B -0.4398
140 P B -0.2798
141 G B -0.3015
142 I B -0.3756
143 P B -0.9222
144 D B -1.8590
145 H B 0.0000
146 P B -0.9761
147 L B 0.0000
148 R B -0.2285
149 L B 0.0000
150 L B 0.0000
151 R B -0.1789
152 I B 1.1352
153 G B 0.4347
154 N B -0.0021
155 Q B 0.0000
156 A B 0.0865
157 F B 0.0000
158 L B -0.5658
159 Q B -1.0730
160 E B -1.8223
161 F B 0.0000
162 V B 0.0000
163 L B 0.0000
164 P B -0.2507
165 P B -0.2668
166 V B 0.3865
167 Q B -0.5054
168 L B -0.0382
169 P B -0.2687
170 Q B -0.8605
171 Y B 0.1596
172 F B 0.0000
173 T B -0.1584
174 F B 0.0000
175 D B -1.0371
176 L B 0.0000
177 T B -0.5799
178 A B -0.2359
179 L B 0.0000
180 K B -0.5458
181 L B 0.0000
182 I B 0.0000
183 T B 0.0000
184 Q B -0.6241
185 P B -0.3033
186 L B 0.0000
187 P B -0.1643
188 A B -0.5412
189 A B -0.8566
190 T B -0.1512
191 W B 0.0000
192 T B 0.0000
193 D B 0.0000
194 D B -1.3387
195 T B -0.9757
196 P B -0.7409
197 T B -1.4048
198 G B -1.7753
199 P B -0.9893
200 T B -0.6463
201 G B -0.4105
202 I B 0.3097
203 L B 0.5572
204 R B 0.0000
205 P B 0.0000
206 G B 0.0000
207 I B 0.0000
208 S B -0.6119
209 F B 0.0000
210 H B 0.0000
211 P B -1.4714
212 K B -1.4072
213 L B 0.0000
214 R B -0.4517
215 P B -0.4097
216 I B 0.0000
217 L B 0.0000
218 L B 0.0000
219 P B 0.0000
220 G B -1.4034
221 K B -1.6017
222 T B 0.0000
223 G B -2.5756
224 E B -3.2949
225 E B -2.8476
226 G B -1.7739
227 S B -1.4858
228 S B -1.0512
229 S B -1.0815
230 D B -1.7611
231 L B -0.5102
232 T B -0.4624
233 S B -1.1307
234 P B -1.6447
235 D B -2.7457
236 K B -2.1237
237 I B 0.0000
238 Q B -1.8845
239 A B -1.4498
240 I B 0.0000
241 M B -0.3653
242 N B -1.4470
243 F B -0.8932
244 L B -1.0663
245 Q B -2.2717
246 D B -2.4557
247 L B 0.0000
248 K B -1.7278
249 L B 0.2740
250 V B 0.1628
251 P B -0.0585
252 I B 0.1687
253 D B -0.4132
254 P B -0.4893
255 A B -0.4350
256 K B -0.7477
257 N B -0.6512
258 I B 0.0000
259 M B 0.1918
260 G B 0.0000
261 I B 0.0000
262 E B -1.0801
263 V B 0.0000
264 P B 0.0000
265 E B 0.0000
266 L B 0.3704
267 L B 0.0000
268 V B 0.0000
269 H B -1.7858
270 R B -2.6718
271 L B 0.0000
272 T B -2.6578
273 G B -2.6459
274 E B -3.3135
275 E B -2.6228
276 I B -1.1732
277 T B -1.0749
278 T B -1.3362
279 K B -2.4890
280 N B -2.3721
281 G B -1.9657
282 Q B -1.6065
283 P B -0.9401
284 I B -0.2476
285 I B 0.0000
286 P B 0.0000
287 I B 0.0000
288 L B 0.0000
289 L B 0.0000
290 P B 0.0000
291 K B -0.7364
292 Y B -0.0914
293 I B 0.1761
294 G B -0.1584
295 M B 0.6906
296 D B -0.7971
297 P B -0.1316
298 I B 0.9156
299 S B -0.5129
300 Q B -1.6268
301 G B -1.1874
302 D B -2.0694
303 L B -1.1074
304 T B -0.4831
305 M B -0.0131
306 V B -0.3781
307 R B -1.3969
308 T B -0.8989
309 Q B -1.2497
310 D B -0.9246
311 C B 0.0000
312 D B -1.2808
313 T B -0.4821
314 C B -0.0934
315 H B 0.0000
316 S B 0.0000
317 P B 0.0000
318 A B 0.0000
319 S B 0.2872
320 L B 0.6373
321 P B -0.0103
322 P B 0.0974
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Laboratory of Theory of Biopolymers 2018