Project name: e6fbd4c9d1a4d9d [mutate: FY146A, FY260A, FY262A, VW181A, IT150A, IT132A, LQ133A, VT121A, VT53A]

Status: done

Started: 2024-06-11 19:57:57
Settings
Chain sequence(s) A: DVIREYLMFNELSALSSSPESVRSRFSSIYGTNPDGIALNNETYFNAVKPPITAQYGYYCYKNVGTVQYVNRPTDINPNVILAQDTLTNNTNEPFTTTITITGSFTNTSTVTSSTTTGFKFTSKLSIKKVFEIGGEVSFSTTIGTSETTTETITVSKSVTVTVPAQSRRTIQLTAKIAKESADFSAPITVDGYFGANFPKRVGPGGHYFWFNPARDVLNTTSGTLRGTVTNVSSFDFQTIVQPARSL
B: MDVIREYLMFNELSALSSSPESVRSRFSSIYGTNPDGIALNNETYFNAVKPPITAQYGYYCYKNVGTVQYVNRPTDINPNVILAQDTLTNNTNEPFTTTITITGSFTNTSTVTSSTTTGFKFTSKLSIKKVFEIGGEVSFSTTIGTSETTTETITVSKSVTVTVPAQSRRTIQLTAKIAKESADFSAPITVDGYFGANFPKRVGPGGHYFWFNPARDVLNTTSGTLRGTVTNVSSFDFQTIVQPARSL
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VT53A,VT121A,FY146A,FY262A,LQ133A,IT132A,FY260A,IT150A,VW181A
Energy difference between WT (input) and mutated protein (by FoldX) 11.0558 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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]       FoldX:    Building mutant model                                                       (00:01:21)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:47)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:05)
Show buried residues

Minimal score value
-2.7685
Maximal score value
1.0447
Average score
-0.6685
Total score value
-330.8993

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
52 D A -2.1466
53 T A -1.4176 mutated: VT53A
54 I A 0.0000
55 R A -2.0176
56 E A -0.7513
57 Y A 0.1384
58 L A 0.0000
59 M A -0.4796
60 F A 0.0000
61 N A -1.4229
62 E A 0.0000
63 L A 0.0000
64 S A -0.7889
65 A A 0.0000
66 L A 0.0000
67 S A -0.7100
68 S A 0.0000
69 S A -1.2461
70 P A -1.1829
71 E A -2.0788
72 S A -1.6779
73 V A 0.0000
74 R A -1.6722
75 S A -1.7242
76 R A -1.8743
77 F A 0.0000
78 S A -1.1496
79 S A -0.6520
80 I A -0.0102
81 Y A -0.3880
82 G A -0.6979
83 T A -1.3620
84 N A -1.9123
85 P A 0.0000
86 D A -1.1640
87 G A 0.0000
88 I A 0.0000
89 A A 0.0000
90 L A 0.0000
91 N A 0.0000
92 N A -1.9594
93 E A -1.7980
94 T A -0.8431
95 Y A 0.0743
96 F A -0.0257
97 N A -1.0980
98 A A -0.7349
99 V A -0.5419
100 K A -2.1581
101 P A -1.7572
102 P A 0.0000
103 I A 0.0000
104 T A 0.0000
105 A A -0.6663
106 Q A -0.7462
107 Y A 0.9155
108 G A 0.3208
109 Y A 0.8542
110 Y A 0.8114
111 C A 0.0000
112 Y A -0.0245
113 K A 0.0000
114 N A -1.0325
115 V A 0.0000
116 G A -0.9077
117 T A -0.6925
118 V A -1.0054
119 Q A -1.1438
120 Y A -1.0352
121 T A -1.1865 mutated: VT121A
122 N A -1.9348
123 R A -2.3043
124 P A -1.6986
125 T A -2.0780
126 D A -2.5294
127 I A -1.5749
128 N A -2.1296
129 P A -1.6084
130 N A -1.7090
131 V A -0.6878
132 T A -0.5717 mutated: IT132A
133 Q A -0.5991 mutated: LQ133A
134 A A -0.9946
135 Q A -1.7890
136 D A -1.7500
137 T A -1.2237
138 L A -0.7731
139 T A -1.1638
140 N A 0.0000
141 N A -2.0815
142 T A -2.1043
143 N A -2.6912
144 E A -2.7685
145 P A -1.4678
146 Y A -0.2266 mutated: FY146A
147 T A 0.0686
148 T A 0.0114
149 T A -0.2127
150 T A -0.2655 mutated: IT150A
151 T A -0.3710
152 I A 0.0000
153 T A -0.5429
154 G A 0.0000
155 S A -0.2201
156 F A -0.0498
157 T A -0.2616
158 N A -0.3366
159 T A -0.3999
160 S A -0.7034
161 T A -0.4306
162 V A 0.0000
163 T A -0.7239
164 S A 0.0000
165 S A -1.0395
166 T A -0.9192
167 T A -0.4739
168 T A -0.5371
169 G A -0.8933
170 F A 0.0000
171 K A -1.6977
172 F A 0.0000
173 T A -1.0209
174 S A -1.6355
175 K A -2.0850
176 L A 0.0000
177 S A -1.5397
178 I A 0.0000
179 K A -2.1574
180 K A -1.3883
181 W A -0.6374 mutated: VW181A
182 F A 0.0000
183 E A -1.7226
184 I A -0.7312
185 G A -0.8863
186 G A 0.0000
187 E A -1.9430
188 V A 0.0000
189 S A -1.3389
190 F A 0.0000
191 S A -1.3528
192 T A 0.0000
193 T A -1.1947
194 I A 0.0000
195 G A -1.0257
196 T A -0.6182
197 S A -0.8368
198 E A -1.1422
199 T A -0.6582
200 T A -0.5110
201 T A -0.4285
202 E A -0.6881
203 T A -0.4381
204 I A 0.0000
205 T A -0.1884
206 V A 0.0000
207 S A -0.2214
208 K A -0.3826
209 S A -0.3760
210 V A 0.0000
211 T A -0.1940
212 V A 0.0000
213 T A -0.0421
214 V A 0.0000
215 P A -1.5811
216 A A -1.9188
217 Q A -2.1351
218 S A 0.0000
219 R A -2.0029
220 R A -1.5678
221 T A 0.0000
222 I A 0.0000
223 Q A -0.8973
224 L A 0.0000
225 T A 0.0000
226 A A 0.0000
227 K A -1.3063
228 I A -1.0620
229 A A 0.0000
230 K A -2.2468
231 E A 0.0000
232 S A 0.0000
233 A A 0.0000
234 D A -1.2851
235 F A 0.0000
236 S A -0.9377
237 A A 0.0000
238 P A -0.6550
239 I A 0.0000
240 T A -0.5679
241 V A 0.0000
242 D A -0.7147
243 G A -0.0629
244 Y A 0.2037
245 F A 0.0000
246 G A 0.0000
247 A A 0.0000
248 N A 0.0000
249 F A 0.0000
250 P A -1.6774
251 K A -2.7136
252 R A -2.7036
253 V A 0.0000
254 G A -0.7384
255 P A -0.9267
256 G A -1.1148
257 G A -1.4956
258 H A -1.2761
259 Y A -0.4362
260 Y A 0.4717 mutated: FY260A
261 W A 0.7107
262 Y A 0.6130 mutated: FY262A
263 N A -0.2372
264 P A -0.7495
265 A A 0.0000
266 R A -2.5410
267 D A -1.8399
268 V A 0.0000
269 L A 0.0000
270 N A -1.9794
271 T A -1.2709
272 T A -1.1101
273 S A -0.7383
274 G A -0.3501
275 T A -0.5956
276 L A 0.0000
277 R A -1.4899
278 G A 0.0000
279 T A -0.6958
280 V A 0.0000
281 T A -0.5561
282 N A 0.0000
283 V A -0.5328
284 S A 0.0000
285 S A 0.0000
286 F A -0.0857
287 D A -0.8536
288 F A -0.2889
289 Q A -0.6435
290 T A -0.4751
291 I A -0.2262
292 V A -0.4537
293 Q A -1.0372
294 P A -1.1964
295 A A -1.6072
296 R A -2.3191
297 S A -0.9777
298 L A 0.2037
51 M B 0.5343
52 D B -0.9209
53 V B -0.3242
54 I B 0.0000
55 R B -1.5567
56 E B -0.6072
57 Y B 0.2706
58 L B 0.0000
59 M B -0.4262
60 F B 0.0000
61 N B -1.4350
62 E B 0.0000
63 L B 0.0000
64 S B -0.7952
65 A B 0.0000
66 L B 0.0000
67 S B -0.7387
68 S B 0.0000
69 S B -1.2539
70 P B -1.1052
71 E B -2.0942
72 S B -1.6727
73 V B 0.0000
74 R B -1.7391
75 S B -1.6848
76 R B -1.7360
77 F B 0.0000
78 S B -1.0968
79 S B -0.5760
80 I B 0.1049
81 Y B -0.3244
82 G B -0.6608
83 T B -1.3307
84 N B -1.7229
85 P B 0.0000
86 D B -1.2539
87 G B 0.0000
88 I B 0.0000
89 A B 0.0000
90 L B 0.0000
91 N B 0.0000
92 N B -1.6593
93 E B -1.3536
94 T B -0.6029
95 Y B 0.1562
96 F B -0.0225
97 N B -1.0715
98 A B -0.6094
99 V B -0.4083
100 K B -2.0024
101 P B -1.5826
102 P B 0.0000
103 I B 0.0000
104 T B 0.0000
105 A B -0.6186
106 Q B -0.6366
107 Y B 0.9938
108 G B 0.3886
109 Y B 0.8252
110 Y B 0.7670
111 C B 0.0000
112 Y B -0.0025
113 K B 0.0000
114 N B 0.0000
115 V B 0.0000
116 G B -0.4578
117 T B -0.1381
118 V B -0.7297
119 Q B -0.8137
120 Y B -0.1474
121 V B 0.4623
122 N B -1.4150
123 R B -2.5651
124 P B -1.8462
125 T B -2.2111
126 D B -2.5185
127 I B -1.4399
128 N B -2.0598
129 P B -1.5984
130 N B -1.3072
131 V B 0.0672
132 I B 1.0447
133 L B 0.5288
134 A B -0.4696
135 Q B -1.6496
136 D B -2.2242
137 T B -1.3624
138 L B -0.6022
139 T B -1.1002
140 N B 0.0000
141 N B -2.0876
142 T B -2.0426
143 N B -2.6721
144 E B -2.7238
145 P B -1.3660
146 F B -0.0113
147 T B 0.1957
148 T B 0.1665
149 T B -0.0269
150 I B 0.0710
151 T B -0.2587
152 I B 0.0000
153 T B -0.4977
154 G B 0.0000
155 S B -0.0988
156 F B 0.1040
157 T B -0.1896
158 N B -0.2467
159 T B -0.3245
160 S B 0.0000
161 T B -0.3879
162 V B 0.0000
163 T B -0.7855
164 S B 0.0000
165 S B -1.2047
166 T B -1.0954
167 T B -0.6260
168 T B -0.5748
169 G B -0.9708
170 F B 0.0000
171 K B -1.7136
172 F B 0.0000
173 T B -0.9260
174 S B -1.3328
175 K B -1.7684
176 L B 0.0000
177 S B -1.0181
178 I B 0.0000
179 K B -1.8567
180 K B -1.0316
181 V B 0.0706
182 F B 0.0000
183 E B -1.5945
184 I B -0.7440
185 G B -0.8295
186 G B -0.9009
187 E B -1.6620
188 V B 0.0000
189 S B -1.2095
190 F B 0.0000
191 S B -1.1836
192 T B 0.0000
193 T B -1.1033
194 I B -1.1021
195 G B -1.0019
196 T B -0.5539
197 S B -0.7830
198 E B -1.0501
199 T B -0.5850
200 T B -0.4405
201 T B -0.3503
202 E B -0.5630
203 T B -0.3509
204 I B 0.0000
205 T B -0.1459
206 V B 0.0000
207 S B -0.2305
208 K B -0.3516
209 S B -0.2937
210 V B 0.0000
211 T B -0.0724
212 V B 0.0000
213 T B 0.0878
214 V B 0.0000
215 P B -1.5541
216 A B -2.0212
217 Q B -2.2776
218 S B 0.0000
219 R B -1.7664
220 R B -1.4903
221 T B -1.3408
222 I B 0.0000
223 Q B -0.5075
224 L B 0.0000
225 T B 0.0000
226 A B 0.0000
227 K B -0.9035
228 I B -0.9859
229 A B 0.0000
230 K B -2.1465
231 E B 0.0000
232 S B -1.3668
233 A B 0.0000
234 D B -0.9353
235 F B 0.0000
236 S B -0.9635
237 A B 0.0000
238 P B -0.7476
239 I B 0.0000
240 T B -0.7297
241 V B 0.0000
242 D B -1.3970
243 G B -0.3779
244 Y B 0.1382
245 F B 0.0000
246 G B 0.0000
247 A B 0.0000
248 N B 0.0000
249 F B 0.0000
250 P B -1.5861
251 K B -2.4642
252 R B -2.5487
253 V B 0.0000
254 G B -0.7395
255 P B -0.9763
256 G B -1.0257
257 G B -1.4624
258 H B -1.1472
259 Y B -0.0457
260 F B 0.7577
261 W B 0.5988
262 F B 0.8692
263 N B 0.0000
264 P B -0.7466
265 A B 0.0000
266 R B -2.5737
267 D B -1.5821
268 V B 0.0000
269 L B 0.0000
270 N B -1.9403
271 T B -1.2730
272 T B -1.2477
273 S B -0.8021
274 G B -0.3180
275 T B -0.7277
276 L B 0.0000
277 R B -2.1856
278 G B -1.1272
279 T B -0.7098
280 V B 0.0000
281 T B -0.6006
282 N B 0.0000
283 V B -0.4491
284 S B -0.1464
285 S B 0.0000
286 F B -0.0607
287 D B -0.7796
288 F B 0.0013
289 Q B -0.4272
290 T B -0.1576
291 I B 0.0764
292 V B -0.2041
293 Q B -0.5896
294 P B -0.9095
295 A B -1.4538
296 R B -2.2359
297 S B -1.1191
298 L B 0.2013
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Laboratory of Theory of Biopolymers 2018