Project name: 1ace9530ec7e39b [mutate: FQ102A]

Status: done

Started: 2026-05-13 00:29:40
Settings
Chain sequence(s) A: MKIASQEGLLPGKSFEEKVRNAEFLKLKGIELAGRGIEERVKEIREVISSYNIQISTICSGYRGDLLGIDRKDRELALEDIKVRLKISADLGAVGVIVVPTFGGPKLPDLYPLYNNVWEVEKRLLIEELKELDKYGNDVGSYVLLEPLNRYETHFLNRVEQAVQIVEQGGYENVKIMADFFHMNIEESEIADAIKTGGRYLKHIHLADSNRVLPGFGHTAFEEPFRALKEVNYNNFMAFECRVPEPRLENLRKSISFLENIIKRL
B: MKIASQEGLLPGKSFEEKVRNAEFLKLKGIELAGRGIEERVKEIREVISSYNIQISTICSGYRGDLLGIDRKDRELALEDIKVRLKISADLGAVGVIVVPTFGGPKLPDLYPLYNNVWEVEKRLLIEELKELDKYGNDVGSYVLLEPLNRYETHFLNRVEQAVQIVEQGGYENVKIMADFFHMNIEESEIADAIKTGGRYLKHIHLADSNRVLPGFGHTAFEEPFRALKEVNYNNFMAFECRVPEPRLENLRKSISFLENIIKRL
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues FQ102A
Energy difference between WT (input) and mutated protein (by FoldX) 1.85509 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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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                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:04:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:04:09)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:45)
Show buried residues

Minimal score value
-3.9373
Maximal score value
0.7344
Average score
-1.0197
Total score value
-540.4606

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 M A -1.4594
2 K A -1.4676
3 I A 0.0000
4 A A 0.0000
5 S A 0.0000
6 Q A -0.3584
7 E A 0.0000
8 G A -0.6292
9 L A -0.5870
10 L A 0.0000
11 P A -1.0139
12 G A -1.8325
13 K A -2.1787
14 S A -1.6375
15 F A -1.5664
16 E A -2.4243
17 E A -2.2887
18 K A -1.8682
19 V A 0.0000
20 R A -2.6149
21 N A -1.4375
22 A A 0.0000
23 E A -1.6509
24 F A -0.3680
25 L A 0.0000
26 K A -2.3325
27 L A 0.0000
28 K A -2.0045
29 G A 0.0000
30 I A 0.0000
31 E A 0.0000
32 L A 0.0000
33 A A -0.6302
34 G A 0.0000
35 R A -2.6155
36 G A -2.0135
37 I A 0.0000
38 E A -2.6203
39 E A -3.3338
40 R A -2.9742
41 V A -2.8912
42 K A -3.8858
43 E A -3.9302
44 I A 0.0000
45 R A -3.2586
46 E A -3.4308
47 V A -2.1982
48 I A -1.6201
49 S A -1.2460
50 S A -1.1688
51 Y A -1.2867
52 N A -1.9806
53 I A 0.0000
54 Q A -1.2265
55 I A 0.0000
56 S A 0.0000
57 T A 0.0000
58 I A 0.0000
59 C A -0.2096
60 S A -0.5914
61 G A -1.3765
62 Y A -1.5046
63 R A -2.5889
64 G A -2.2313
65 D A -1.5547
66 L A 0.0000
67 L A 0.0000
68 G A 0.0000
69 I A -0.6793
70 D A -2.3996
71 R A -2.3763
72 K A -3.0264
73 D A -2.8596
74 R A 0.0000
75 E A -2.5707
76 L A -2.1144
77 A A 0.0000
78 L A -1.7056
79 E A -2.1290
80 D A 0.0000
81 I A 0.0000
82 K A -0.8645
83 V A -0.3184
84 R A 0.0000
85 L A 0.0000
86 K A -1.6080
87 I A 0.0000
88 S A 0.0000
89 A A -1.2698
90 D A -1.7289
91 L A 0.0000
92 G A -1.1909
93 A A 0.0000
94 V A -0.0567
95 G A 0.0000
96 V A 0.0000
97 I A 0.0000
98 V A 0.0000
99 V A -0.1753
100 P A 0.0000
101 T A 0.0000
102 Q A -1.9068 mutated: FQ102A
103 G A -1.6009
104 G A -1.3646
105 P A -0.8819
106 K A -1.0550
107 L A 0.0000
108 P A 0.0000
109 D A -1.1061
110 L A 0.0000
111 Y A -0.3796
112 P A -0.5140
113 L A -0.3430
114 Y A 0.0000
115 N A -1.4971
116 N A -1.2979
117 V A -0.7434
118 W A -0.6666
119 E A -1.3071
120 V A 0.0000
121 E A 0.0000
122 K A -1.2280
123 R A -1.6823
124 L A 0.0000
125 L A 0.0000
126 I A 0.0000
127 E A -1.6358
128 E A 0.0000
129 L A 0.0000
130 K A -2.5998
131 E A -2.4430
132 L A 0.0000
133 D A -2.8126
134 K A -3.5174
135 Y A -2.3443
136 G A 0.0000
137 N A -3.0868
138 D A -2.9163
139 V A -1.8692
140 G A -1.7222
141 S A 0.0000
142 Y A -0.2602
143 V A 0.0000
144 L A 0.0000
145 L A 0.0000
146 E A 0.0000
147 P A 0.0000
148 L A 0.0000
149 N A 0.0000
150 R A -1.7262
151 Y A -0.3849
152 E A -1.5711
153 T A 0.0000
154 H A -1.2086
155 F A 0.0000
156 L A 0.0000
157 N A -1.3576
158 R A -1.7941
159 V A 0.0000
160 E A -2.8004
161 Q A -1.8548
162 A A 0.0000
163 V A -2.1127
164 Q A -2.5463
165 I A 0.0000
166 V A 0.0000
167 E A -3.0813
168 Q A -2.6127
169 G A 0.0000
170 G A -2.1576
171 Y A 0.0000
172 E A -2.7837
173 N A 0.0000
174 V A 0.0000
175 K A -0.9534
176 I A 0.0000
177 M A 0.0000
178 A A 0.0000
179 D A 0.0000
180 F A 0.0000
181 F A -0.1856
182 H A 0.0000
183 M A 0.0000
184 N A -0.5771
185 I A -0.0468
186 E A 0.0000
187 E A -1.2836
188 S A -1.1382
189 E A -1.8977
190 I A -1.3882
191 A A -2.2288
192 D A -2.8734
193 A A 0.0000
194 I A 0.0000
195 K A -2.6077
196 T A -1.6627
197 G A 0.0000
198 G A -1.8662
199 R A -2.1911
200 Y A 0.0000
201 L A 0.0000
202 K A -0.8329
203 H A 0.0000
204 I A 0.0000
205 H A 0.0000
206 L A 0.0000
207 A A 0.0000
208 D A 0.0000
209 S A -1.1155
210 N A -1.9318
211 R A -1.6443
212 V A 0.0000
213 L A 0.0000
214 P A 0.0000
215 G A -0.5104
216 F A -0.1542
217 G A -0.9262
218 H A -1.2869
219 T A -0.9884
220 A A -0.7883
221 F A 0.0000
222 E A -1.7268
223 E A -2.8289
224 P A 0.0000
225 F A 0.0000
226 R A -3.6839
227 A A 0.0000
228 L A 0.0000
229 K A -3.6901
230 E A -3.3918
231 V A -2.7161
232 N A -3.0939
233 Y A 0.0000
234 N A -2.0789
235 N A -1.2139
236 F A 0.0000
237 M A 0.0000
238 A A 0.0000
239 F A 0.0000
240 E A -0.8160
241 C A 0.0000
242 R A -2.4787
243 V A 0.0000
244 P A -1.7469
245 E A -2.6983
246 P A -2.1020
247 R A -2.5394
248 L A -1.8025
249 E A -3.2490
250 N A 0.0000
251 L A 0.0000
252 R A -3.2295
253 K A -3.1792
254 S A 0.0000
255 I A 0.0000
256 S A -1.8699
257 F A -0.9441
258 L A 0.0000
259 E A -2.7235
260 N A -2.0836
261 I A 0.0000
262 I A -2.0408
263 K A -2.8245
264 R A -2.8015
265 L A -1.7794
1 M B -1.3273
2 K B -1.3195
3 I B 0.0000
4 A B 0.0000
5 S B 0.0000
6 Q B -0.3214
7 E B 0.0000
8 G B -0.6586
9 L B -0.5942
10 L B 0.0000
11 P B -1.0556
12 G B -1.8840
13 K B -2.2184
14 S B -1.6976
15 F B -1.6471
16 E B -2.6089
17 E B -2.4030
18 K B -1.8058
19 V B 0.0000
20 R B -2.4426
21 N B -1.1266
22 A B 0.0000
23 E B -1.2100
24 F B 0.6142
25 L B 0.0000
26 K B -1.8364
27 L B 0.0000
28 K B -1.8526
29 G B 0.0000
30 I B 0.0000
31 E B 0.0000
32 L B 0.0000
33 A B -0.6239
34 G B 0.0000
35 R B -2.6936
36 G B -2.1866
37 I B 0.0000
38 E B -3.1199
39 E B -3.6229
40 R B -3.1117
41 V B -3.0583
42 K B -3.9373
43 E B -3.9251
44 I B 0.0000
45 R B -3.1607
46 E B -3.3997
47 V B -2.2277
48 I B -1.6462
49 S B -1.4206
50 S B -1.2140
51 Y B -1.3659
52 N B -1.9851
53 I B 0.0000
54 Q B -1.2187
55 I B 0.0000
56 S B 0.0000
57 T B 0.0000
58 I B 0.0000
59 C B -0.2248
60 S B -0.6231
61 G B -1.3484
62 Y B -1.5001
63 R B -2.6150
64 G B -2.2753
65 D B -1.1865
66 L B 0.0000
67 L B 0.0000
68 G B 0.0000
69 I B -0.5792
70 D B -2.3235
71 R B -2.3824
72 K B -3.0364
73 D B -2.9238
74 R B 0.0000
75 E B -2.6422
76 L B -2.1945
77 A B 0.0000
78 L B 0.0000
79 E B -2.2036
80 D B 0.0000
81 I B 0.0000
82 K B -0.9667
83 V B -0.4849
84 R B 0.0000
85 L B 0.0000
86 K B -1.9141
87 I B -1.3041
88 S B 0.0000
89 A B -1.5961
90 D B -2.2687
91 L B 0.0000
92 G B -1.2393
93 A B 0.0000
94 V B 0.0364
95 G B 0.0000
96 V B 0.0000
97 I B 0.0000
98 V B 0.0000
99 V B 0.0000
100 P B 0.0000
101 T B 0.0000
102 F B 0.7344
103 G B -0.2783
104 G B -0.7561
105 P B -0.4826
106 K B -0.7231
107 L B 0.0000
108 P B 0.0000
109 D B -1.1591
110 L B 0.0000
111 Y B -0.4659
112 P B -0.4675
113 L B -0.4271
114 Y B 0.0000
115 N B -1.4850
116 N B -1.2296
117 V B -0.7298
118 W B -0.6274
119 E B -1.2749
120 V B 0.0000
121 E B 0.0000
122 K B -1.2373
123 R B -1.6190
124 L B 0.0000
125 L B 0.0000
126 I B 0.0000
127 E B -1.2323
128 E B 0.0000
129 L B 0.0000
130 K B -2.4916
131 E B -2.6109
132 L B 0.0000
133 D B 0.0000
134 K B -3.4991
135 Y B -2.4032
136 G B 0.0000
137 N B -2.9931
138 D B -2.9229
139 V B -2.0400
140 G B -1.8249
141 S B 0.0000
142 Y B -0.2330
143 V B 0.0000
144 L B 0.0000
145 L B 0.0000
146 E B 0.0000
147 P B 0.0000
148 L B 0.0000
149 N B 0.0000
150 R B -1.4365
151 Y B 0.0008
152 E B -0.7328
153 T B 0.0000
154 H B -0.6653
155 F B 0.0000
156 L B 0.0000
157 N B -1.3643
158 R B -1.8659
159 V B 0.0000
160 E B -2.5562
161 Q B -1.7567
162 A B 0.0000
163 V B 0.0000
164 Q B -2.6557
165 I B 0.0000
166 V B 0.0000
167 E B -3.1993
168 Q B -2.7196
169 G B -2.2847
170 G B -2.1852
171 Y B 0.0000
172 E B -2.7270
173 N B 0.0000
174 V B 0.0000
175 K B -0.9342
176 I B 0.0000
177 M B 0.0000
178 A B 0.0000
179 D B 0.0000
180 F B 0.0000
181 F B -0.2216
182 H B 0.0000
183 M B 0.0000
184 N B -0.5913
185 I B -0.1383
186 E B 0.0000
187 E B -1.4055
188 S B -1.2838
189 E B -2.1532
190 I B 0.0000
191 A B -2.4305
192 D B -3.0728
193 A B 0.0000
194 I B 0.0000
195 K B -2.8570
196 T B -1.7645
197 G B 0.0000
198 G B -2.0293
199 R B -2.2705
200 Y B 0.0000
201 L B 0.0000
202 K B -0.8564
203 H B 0.0000
204 I B 0.0000
205 H B 0.0000
206 L B 0.0000
207 A B 0.0000
208 D B 0.0000
209 S B -1.1090
210 N B -1.8905
211 R B -1.6045
212 V B -1.2097
213 L B 0.0000
214 P B 0.0000
215 G B -0.5007
216 F B -0.3384
217 G B -0.9114
218 H B -1.2492
219 T B -1.0317
220 A B -0.8293
221 F B 0.0000
222 E B -1.6626
223 E B -2.8781
224 P B 0.0000
225 F B 0.0000
226 R B -3.3709
227 A B 0.0000
228 L B 0.0000
229 K B -3.2435
230 E B -3.1886
231 V B -2.6609
232 N B -2.9347
233 Y B 0.0000
234 N B -2.0229
235 N B -1.2418
236 F B 0.0000
237 M B 0.0000
238 A B 0.0000
239 F B 0.0000
240 E B -0.8993
241 C B -1.3412
242 R B -2.4013
243 V B 0.0000
244 P B -1.7172
245 E B -2.7208
246 P B -2.1408
247 R B -2.4005
248 L B -1.4329
249 E B -2.8456
250 N B 0.0000
251 L B 0.0000
252 R B -1.8361
253 K B -2.4455
254 S B 0.0000
255 I B 0.0000
256 S B -1.3871
257 F B -0.6435
258 L B 0.0000
259 E B -2.5286
260 N B -2.0060
261 I B 0.0000
262 I B -2.0439
263 K B -2.8922
264 R B -2.8913
265 L B -1.9143
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Laboratory of Theory of Biopolymers 2018