Project name: wt-lpp [mutate: EA159A, EA162A, RA267A, KA282A, FR155A, IK156A, FR155B, IK156B, EA159B, EA162B, RA267B, KA282B] [mutate: AG159A, AG162A, AG267A, AG282A, AG159B, AG162B, AG267B, AG282B]

Status: done

Started: 2026-06-27 18:40:56
Settings
Chain sequence(s) A: MTSLFAAIQPYKTHLLRVSPLHRLSIKEYGNPQGKPVVFLHGGPGGGASDSDARRFNPTTYRIVLFDQRGSGESTPASCLEDNTTQALVEDIEKIREFLQVGAAWHVFGGSWGSTLALAYAQAHPARVKSLTLRGIFTLRKKELDFFYQGPGSSRKFPAYWAEYLDPIPVAERGDMVKAYYERLTGSDEKVRAEAGRAWSRWEMATSRLHVDPDYISKADAPGFADAFARIESHYFVNGGFMPEGELLKPENIAKISHIPAVIVQGAYDMVCPITTAYELTALWPEAKFVVIPDAGHSAIEAGTEKALVEATEEFAKLA
B: MTSLFAAIQPYKTHLLRVSPLHRLSIKEYGNPQGKPVVFLHGGPGGGASDSDARRFNPTTYRIVLFDQRGSGESTPASCLEDNTTQALVEDIEKIREFLQVGAAWHVFGGSWGSTLALAYAQAHPARVKSLTLRGIFTLRKKELDFFYQGPGSSRKFPAYWAEYLDPIPVAERGDMVKAYYERLTGSDEKVRAEAGRAWSRWEMATSRLHVDPDYISKADAPGFADAFARIESHYFVNGGFMPEGELLKPENIAKISHIPAVIVQGAYDMVCPITTAYELTALWPEAKFVVIPDAGHSAIEAGTEKALVEATEEFAKLA
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues AG267B,AG159B,AG162B,AG159A,AG162A,AG282A,AG282B,AG267A
Energy difference between WT (input) and mutated protein (by FoldX) 7.43084 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[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 all 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                                                       (00:06:11)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:07:06)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:13:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:19)
Show buried residues

Minimal score value
-3.6785
Maximal score value
0.9812
Average score
-0.5949
Total score value
-379.5455

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 0.9399
2 T A 0.4516
3 S A -0.3198
4 L A 0.1888
5 F A 0.3240
6 A A 0.1163
7 A A -0.1787
8 I A -0.4289
9 Q A -1.3804
10 P A -1.0001
11 Y A -0.5013
12 K A -1.4444
13 T A -0.5472
14 H A -0.0180
15 L A 0.5950
16 L A -0.2517
17 R A -1.8315
18 V A 0.0000
19 S A -0.8126
20 P A -0.4271
21 L A -0.4640
22 H A 0.0000
23 R A -1.4129
24 L A 0.0000
25 S A 0.0000
26 I A 0.0000
27 K A -0.9261
28 E A 0.0000
29 Y A 0.0000
30 G A -0.8175
31 N A -1.0179
32 P A -1.2122
33 Q A -1.6181
34 G A -1.2036
35 K A -1.1534
36 P A -0.8721
37 V A 0.0000
38 V A 0.0000
39 F A 0.0000
40 L A 0.0000
41 H A 0.0000
42 G A -0.1717
43 G A 0.0000
44 P A 0.0000
45 G A 0.0000
46 G A -0.2277
47 G A -0.6450
48 A A -0.7688
49 S A -0.7932
50 D A -1.2411
51 S A -0.8021
52 D A -0.5587
53 A A 0.0000
54 R A -0.5452
55 R A 0.0000
56 F A 0.0000
57 N A -0.4677
58 P A -0.3566
59 T A -0.5874
60 T A -0.9283
61 Y A 0.0000
62 R A -0.9656
63 I A 0.0000
64 V A 0.0000
65 L A 0.0000
66 F A 0.0000
67 D A 0.0000
68 Q A 0.0000
69 R A 0.0000
70 G A 0.0000
71 S A 0.0000
72 G A -1.3986
73 E A -1.9964
74 S A 0.0000
75 T A -0.8016
76 P A -0.5718
77 A A -0.5337
78 S A -0.3226
79 C A -0.5580
80 L A -1.0884
81 E A -2.3140
82 D A -2.2886
83 N A 0.0000
84 T A -0.9620
85 T A 0.0000
86 Q A -1.5543
87 A A 0.0000
88 L A 0.0000
89 V A 0.0000
90 E A -2.3081
91 D A 0.0000
92 I A 0.0000
93 E A -1.6642
94 K A -1.9871
95 I A 0.0000
96 R A 0.0000
97 E A -2.1920
98 F A -0.5802
99 L A 0.0000
100 Q A -1.7596
101 V A 0.0000
102 G A -1.2317
103 A A -0.7897
104 A A -0.6121
105 W A 0.0000
106 H A 0.0000
107 V A 0.0000
108 F A 0.0000
109 G A 0.0000
110 G A 0.0000
111 S A 0.0000
112 W A 0.0000
113 G A 0.0000
114 S A 0.0000
115 T A 0.0000
116 L A 0.0000
117 A A 0.0000
118 L A 0.0000
119 A A -0.2369
120 Y A 0.0000
121 A A 0.0000
122 Q A 0.0000
123 A A -0.6387
124 H A -0.8012
125 P A -0.8180
126 A A -0.5566
127 R A -0.8877
128 V A 0.0000
129 K A -0.8116
130 S A 0.0000
131 L A 0.0000
132 T A 0.0000
133 L A 0.0000
134 R A -0.0903
135 G A 0.0000
136 I A 0.0000
137 F A 0.0000
138 T A 0.0000
139 L A 0.0000
140 R A 0.0000
141 K A -2.8914
142 K A -2.6813
143 E A 0.0000
144 L A 0.0000
145 D A -1.8877
146 F A 0.0000
147 F A 0.0000
148 Y A 0.0000
149 Q A -1.2139
150 G A -0.7198
151 P A -0.6730
152 G A 0.0000
153 S A 0.0000
154 S A 0.0000
155 R A -0.3601
156 K A 0.0000
157 F A 0.0000
158 P A -0.2755
159 G A -0.4061 mutated: AG159A
160 Y A -0.3518
161 W A -0.5152
162 G A -0.9926 mutated: AG162A
163 E A -1.4925
164 Y A 0.0000
165 L A -0.8179
166 D A -1.8527
167 P A -1.0886
168 I A 0.0000
169 P A -0.0130
170 V A 0.9812
171 A A 0.0125
172 E A -1.2472
173 R A -1.3849
174 G A -1.6051
175 D A -2.4647
176 M A 0.0000
177 V A -1.0714
178 K A -1.8334
179 A A 0.0000
180 Y A 0.0000
181 Y A -1.0424
182 E A -2.2207
183 R A -2.1870
184 L A 0.0000
185 T A -1.2992
186 G A -1.8991
187 S A -2.0009
188 D A -3.0292
189 E A -3.6785
190 K A -3.3455
191 V A -2.1257
192 R A -2.8381
193 A A -2.7564
194 E A -3.0205
195 A A 0.0000
196 G A 0.0000
197 R A -2.4138
198 A A -1.7272
199 W A 0.0000
200 S A 0.0000
201 R A -1.0834
202 W A 0.0000
203 E A 0.0000
204 M A 0.0000
205 A A 0.0000
206 T A 0.0000
207 S A 0.0000
208 R A -0.6051
209 L A -1.0894
210 H A -1.4649
211 V A -0.5392
212 D A -1.0386
213 P A -1.2765
214 D A -2.0170
215 Y A -1.2401
216 I A -1.1863
217 S A -1.8255
218 K A -1.9374
219 A A 0.0000
220 D A -2.5540
221 A A -1.4082
222 P A -1.4320
223 G A -0.7884
224 F A -0.5770
225 A A 0.0000
226 D A -0.9228
227 A A 0.0000
228 F A 0.0000
229 A A 0.0000
230 R A -0.5046
231 I A 0.0000
232 E A 0.0000
233 S A 0.0000
234 H A -0.3601
235 Y A 0.0000
236 F A 0.0000
237 V A -0.3730
238 N A -0.6250
239 G A -1.0132
240 G A 0.0000
241 F A -0.2762
242 M A -0.6822
243 P A -1.2852
244 E A -2.6609
245 G A -1.8243
246 E A -1.6005
247 L A 0.0000
248 L A 0.0000
249 K A -1.7713
250 P A -1.5502
251 E A -2.4592
252 N A 0.0000
253 I A 0.0000
254 A A -1.3119
255 K A -1.6528
256 I A 0.0000
257 S A -1.2177
258 H A -1.5784
259 I A 0.0000
260 P A -0.9637
261 A A 0.0000
262 V A 0.0000
263 I A 0.0000
264 V A 0.0000
265 Q A 0.0000
266 G A 0.0000
267 G A -0.2273 mutated: AG267A
268 Y A 0.0000
269 D A 0.0000
270 M A 0.0000
271 V A 0.0000
272 C A 0.0000
273 P A 0.0000
274 I A 0.0000
275 T A -0.2042
276 T A 0.0000
277 A A 0.0000
278 Y A 0.1714
279 E A -0.7323
280 L A 0.0000
281 T A -0.5642
282 G A -0.5971 mutated: AG282A
283 L A -0.1502
284 W A 0.0000
285 P A -1.2401
286 E A -2.3524
287 A A 0.0000
288 K A -1.3247
289 F A 0.1422
290 V A 0.6850
291 V A 0.8771
292 I A 0.0000
293 P A -0.5539
294 D A -1.7084
295 A A 0.0000
296 G A 0.0000
297 H A 0.0000
298 S A 0.0000
299 A A 0.0799
300 I A 0.5431
301 E A 0.0000
302 A A -0.1740
303 G A -0.5509
304 T A 0.0000
305 E A -0.7249
306 K A -1.5033
307 A A -1.2292
308 L A 0.0000
309 V A 0.0000
310 E A -2.7038
311 A A 0.0000
312 T A 0.0000
313 E A -2.2658
314 E A -2.4017
315 F A 0.0000
316 A A -1.6195
317 K A -2.0533
318 L A -0.9101
319 A A -0.3397
1 M B 0.9327
2 T B 0.4491
3 S B -0.2995
4 L B 0.1736
5 F B 0.3323
6 A B 0.1256
7 A B -0.1681
8 I B -0.4000
9 Q B -1.3147
10 P B -0.8698
11 Y B -0.3046
12 K B -1.1310
13 T B -0.4128
14 H B 0.0043
15 L B 0.5580
16 L B -0.2638
17 R B -1.8237
18 V B 0.0000
19 S B -0.8036
20 P B -0.4303
21 L B -0.4691
22 H B 0.0000
23 R B -1.3886
24 L B 0.0000
25 S B 0.0000
26 I B 0.0000
27 K B -0.8237
28 E B 0.0000
29 Y B 0.0000
30 G B -0.7533
31 N B -0.9689
32 P B -1.0764
33 Q B -1.5580
34 G B -1.1512
35 K B -1.0606
36 P B -0.7561
37 V B 0.0000
38 V B 0.0000
39 F B 0.0000
40 L B 0.0000
41 H B 0.0000
42 G B -0.1673
43 G B 0.0000
44 P B 0.0000
45 G B 0.0000
46 G B -0.2024
47 G B -0.6305
48 A B -0.7645
49 S B -0.7844
50 D B -1.2203
51 S B -0.7930
52 D B -0.5960
53 A B 0.0000
54 R B -0.5301
55 R B 0.0000
56 F B 0.0000
57 N B -0.4677
58 P B -0.3328
59 T B -0.5736
60 T B -0.9185
61 Y B 0.0000
62 R B -0.8851
63 I B 0.0000
64 V B 0.0000
65 L B 0.0000
66 F B 0.0000
67 D B 0.0000
68 Q B 0.0000
69 R B 0.0000
70 G B 0.0000
71 S B 0.0000
72 G B -1.3879
73 E B -1.9971
74 S B 0.0000
75 T B -0.7930
76 P B -0.5646
77 A B -0.5159
78 S B 0.0000
79 C B -0.5433
80 L B -1.0748
81 E B -2.2976
82 D B -2.2559
83 N B 0.0000
84 T B -0.9411
85 T B 0.0000
86 Q B -1.5686
87 A B 0.0000
88 L B 0.0000
89 V B 0.0000
90 E B -2.3758
91 D B 0.0000
92 I B 0.0000
93 E B -1.6787
94 K B -1.9842
95 I B 0.0000
96 R B 0.0000
97 E B -2.1441
98 F B -0.5734
99 L B 0.0000
100 Q B -1.6665
101 V B -1.0807
102 G B -1.1219
103 A B -0.7219
104 A B -0.5141
105 W B 0.0000
106 H B 0.0000
107 V B 0.0000
108 F B 0.0000
109 G B 0.0000
110 G B 0.0000
111 S B 0.0000
112 W B 0.0000
113 G B 0.0000
114 S B 0.0000
115 T B 0.0000
116 L B 0.0000
117 A B 0.0000
118 L B 0.0000
119 A B -0.2388
120 Y B 0.0000
121 A B 0.0000
122 Q B 0.0000
123 A B -0.6534
124 H B -0.8161
125 P B -0.7972
126 A B -0.5253
127 R B -0.8408
128 V B 0.0000
129 K B -0.5846
130 S B 0.0000
131 L B 0.0000
132 T B 0.0000
133 L B 0.0000
134 R B -0.0772
135 G B 0.0000
136 I B 0.0000
137 F B 0.0000
138 T B 0.0000
139 L B 0.0000
140 R B 0.0000
141 K B -2.7928
142 K B -2.5071
143 E B 0.0000
144 L B 0.0000
145 D B -1.7904
146 F B 0.0000
147 F B 0.0000
148 Y B 0.0000
149 Q B -1.1776
150 G B -0.6890
151 P B -0.6939
152 G B 0.0000
153 S B 0.0000
154 S B 0.0000
155 R B -0.2497
156 K B 0.0000
157 F B 0.0000
158 P B -0.3373
159 G B -0.4954 mutated: AG159B
160 Y B -0.4337
161 W B -0.5674
162 G B -1.0477 mutated: AG162B
163 E B -1.5673
164 Y B 0.0000
165 L B -0.8418
166 D B -1.8756
167 P B -1.1437
168 I B 0.0000
169 P B -0.0633
170 V B 0.9766
171 A B 0.0082
172 E B -1.2515
173 R B -1.3996
174 G B -1.6250
175 D B -2.4630
176 M B 0.0000
177 V B -1.0609
178 K B -1.8297
179 A B 0.0000
180 Y B 0.0000
181 Y B -1.0455
182 E B -2.2268
183 R B -2.1763
184 L B 0.0000
185 T B -1.2916
186 G B -1.8782
187 S B -1.9668
188 D B -2.9592
189 E B -3.6466
190 K B -3.3124
191 V B -2.0729
192 R B -2.8405
193 A B -2.7591
194 E B -3.0229
195 A B 0.0000
196 G B 0.0000
197 R B -2.4222
198 A B -1.7409
199 W B 0.0000
200 S B 0.0000
201 R B -1.0801
202 W B 0.0000
203 E B 0.0000
204 M B 0.0000
205 A B 0.0000
206 T B 0.0000
207 S B 0.0000
208 R B -0.4529
209 L B -0.8852
210 H B -0.9795
211 V B -0.0378
212 D B -0.7913
213 P B -1.1671
214 D B -1.9725
215 Y B -1.1681
216 I B -1.1445
217 S B -1.8367
218 K B -1.9249
219 A B 0.0000
220 D B -2.5804
221 A B -1.4121
222 P B -1.4323
223 G B -0.7732
224 F B -0.5427
225 A B 0.0000
226 D B -0.9208
227 A B 0.0000
228 F B 0.0000
229 A B 0.0000
230 R B -0.5011
231 I B 0.0000
232 E B 0.0000
233 S B 0.0000
234 H B -0.3379
235 Y B 0.0000
236 F B 0.0000
237 V B -0.3317
238 N B -0.5411
239 G B -0.9699
240 G B 0.0000
241 F B -0.2379
242 M B -0.6674
243 P B -1.2772
244 E B -2.6593
245 G B -1.8439
246 E B -1.6469
247 L B 0.0000
248 L B 0.0000
249 K B -1.9011
250 P B -1.6181
251 E B -2.5063
252 N B 0.0000
253 I B 0.0000
254 A B -1.3441
255 K B -1.6826
256 I B 0.0000
257 S B -1.2351
258 H B -1.5906
259 I B 0.0000
260 P B -0.9284
261 A B 0.0000
262 V B 0.0000
263 I B 0.0000
264 V B 0.0000
265 Q B 0.0000
266 G B 0.0000
267 G B -0.3996 mutated: AG267B
268 Y B 0.0000
269 D B 0.0000
270 M B 0.0000
271 V B 0.0000
272 C B 0.0000
273 P B 0.0000
274 I B 0.0000
275 T B 0.0000
276 T B 0.0000
277 A B 0.0000
278 Y B 0.2346
279 E B -0.6141
280 L B 0.0000
281 T B -0.5359
282 G B -0.5562 mutated: AG282B
283 L B -0.1355
284 W B 0.0000
285 P B -1.2502
286 E B -2.3694
287 A B 0.0000
288 K B -1.3858
289 F B 0.1084
290 V B 0.6604
291 V B 0.7846
292 I B 0.0000
293 P B -0.9377
294 D B -2.2195
295 A B 0.0000
296 G B 0.0000
297 H B 0.0000
298 S B 0.0000
299 A B 0.0575
300 I B 0.4366
301 E B 0.0000
302 A B -0.2413
303 G B -0.6353
304 T B 0.0000
305 E B 0.0000
306 K B -1.4539
307 A B -1.1861
308 L B 0.0000
309 V B 0.0000
310 E B -2.7263
311 A B 0.0000
312 T B 0.0000
313 E B -2.3632
314 E B -2.5126
315 F B 0.0000
316 A B -1.6497
317 K B -2.0685
318 L B -0.8503
319 A B -0.2829
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Laboratory of Theory of Biopolymers 2018