Project name: M383E_M386E_M331Q

Status: done

Started: 2026-04-21 06:19:52
Settings
Chain sequence(s) A: EVQLLESGGGLVQPGGSLRLSCAASGFTFSNAWMSWVRQAPGKGLEWVSSISVGGHRTYYADSVKGRSTISRDNSKNTLYLQMNSLRAEDTAVYYCARIRVGPSGGAFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEGGGSGGGSSRGQYSREDNNCTHFPVGQSHMLLELRTAFSQVKTFFQTKDQLDNILLTDSLMQDFKGYLGCQALSEMIQFYLVEVMPQAEKHGPEIKEHLNSLGEKLKTLRQRLRRCHRFLPCENKSKAVEQVKSDFNKLQDQGVYKAMNEFDIFINCIEAYMEIKEKSHHHHHH
B: SELTQDPAVSVALGQTVRITCSGSNTNIGKNYVSWYQQKPGQAPVLVIYANSNRPSGIPDRFSGSSSGNTASLTITGAQAEDEADYYCASWDASLNGWVFGGGTKLTVLGQPKANPTVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADGSPVKAGVETTKPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:07:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:55)
Show buried residues

Minimal score value
-3.6154
Maximal score value
1.3575
Average score
-0.748
Total score value
-455.5482

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 E A -1.9933
2 V A -0.9974
3 Q A -0.9192
4 L A 0.0000
5 L A 0.5005
6 E A 0.0000
7 S A -0.3334
8 G A -0.7571
9 G A 0.0000
10 G A -0.4393
11 L A -0.1027
12 V A 0.0000
13 Q A -1.6917
14 P A -1.7961
15 G A -1.5209
16 G A -1.1737
17 S A -1.3133
18 L A -1.0385
19 R A -1.8311
20 L A 0.0000
21 S A -0.3539
22 C A 0.0000
23 A A -0.2125
24 A A 0.0000
25 S A -0.6790
26 G A -1.1234
27 F A -0.6551
28 T A -0.5783
29 F A 0.0000
30 S A -1.2499
31 N A -1.0828
32 A A 0.0000
33 W A -0.0334
34 M A 0.0000
35 S A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A -0.7697
40 A A -1.1855
41 P A -0.9717
42 G A -1.4662
43 K A -2.2612
44 G A -1.5027
45 L A 0.0000
46 E A -0.9513
47 W A 0.0000
48 V A 0.0000
49 S A 0.0000
50 S A 0.0000
51 I A 0.0000
52 S A 0.0000
53 V A -0.6552
54 G A -1.2748
55 G A -1.3833
56 H A -1.8654
57 R A -1.9762
58 T A -0.8980
59 Y A -0.7116
60 Y A -0.9103
61 A A -1.4574
62 D A -2.4770
63 S A -1.7741
64 V A 0.0000
65 K A -2.5911
66 G A -1.7816
67 R A -1.5138
68 S A 0.0000
69 T A -0.8009
70 I A 0.0000
71 S A -0.7287
72 R A -0.9972
73 D A -1.6835
74 N A -1.8885
75 S A -1.6318
76 K A -2.3902
77 N A -1.7267
78 T A 0.0000
79 L A 0.0000
80 Y A -0.4684
81 L A 0.0000
82 Q A -1.1896
83 M A 0.0000
84 N A -1.5105
85 S A -1.3394
86 L A 0.0000
87 R A -2.3696
88 A A -1.7648
89 E A -2.2440
90 D A 0.0000
91 T A -0.7563
92 A A 0.0000
93 V A 0.2207
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A -0.0296
99 I A 0.0000
100 R A 0.0728
101 V A 1.0359
102 G A 0.3862
103 P A -0.0078
104 S A -0.2543
105 G A -0.0391
106 G A 0.3566
107 A A 0.0000
108 F A 0.0000
109 D A 0.3435
110 Y A 0.5093
111 W A 0.2535
112 G A 0.0000
113 Q A -1.2131
114 G A 0.0000
115 T A -0.0198
116 L A 0.0679
117 V A 0.0000
118 T A -0.4418
119 V A 0.0000
120 S A -0.9886
121 S A -0.7373
122 A A -0.4386
123 S A -0.5868
124 T A -0.6673
125 K A -1.1011
126 G A -1.2863
127 P A 0.0000
128 S A -0.2337
129 V A 0.0000
130 F A 0.0000
131 P A -1.0093
132 L A 0.0000
133 A A -0.7884
134 P A 0.0000
135 S A 0.0000
136 S A 0.0000
137 K A 0.0000
138 S A 0.0000
139 T A 0.0000
140 S A -0.3321
141 G A 0.0000
142 G A 0.0000
143 T A 0.0000
144 A A 0.0000
145 A A 0.0046
146 L A 0.0000
147 G A 0.0000
148 C A 0.0000
149 L A 0.0000
150 V A 0.0000
151 K A 0.0000
152 D A -0.3084
153 Y A 0.0000
154 F A -0.1362
155 P A 0.0000
156 E A -0.3715
157 P A -0.6418
158 V A -0.6201
159 T A -0.6045
160 V A -0.3443
161 S A -0.3918
162 W A 0.0000
163 N A -0.7427
164 S A -0.6559
165 G A -0.4573
166 A A -0.2145
167 L A 0.0247
168 T A -0.1991
169 S A -0.2792
170 G A -0.3468
171 V A 0.1270
172 H A -0.1798
173 T A -0.0409
174 F A 0.0000
175 P A -0.3057
176 A A 0.0789
177 V A 0.0000
178 L A 0.9847
179 Q A 0.2084
180 S A -0.1602
181 S A -0.2114
182 G A 0.0363
183 L A 0.1915
184 Y A 0.4375
185 S A 0.0000
186 L A 0.0000
187 S A 0.0000
188 S A 0.0000
189 V A 0.1547
190 V A 0.0000
191 T A -0.1581
192 V A 0.0000
193 P A -0.7864
194 S A 0.0000
195 S A -0.8717
196 S A -0.7443
197 L A -1.0587
198 G A -1.1543
199 T A -0.7591
200 Q A -1.2912
201 T A -1.1650
202 Y A 0.0000
203 I A -1.2094
204 C A 0.0000
205 N A -1.4737
206 V A 0.0000
207 N A -1.9689
208 H A 0.0000
209 K A -2.7532
210 P A -1.4794
211 S A -1.7665
212 N A -2.5963
213 T A -2.0761
214 K A -2.6968
215 V A -1.5972
216 D A -2.4846
217 K A -2.0516
218 K A -2.4289
219 V A 0.0000
220 E A -2.5722
221 G A -1.6182
222 G A -1.0729
223 G A -0.9188
224 S A 0.0000
225 G A -0.6397
226 G A 0.0000
227 G A 0.0000
228 S A -1.3686
229 S A -1.5507
230 R A -2.1939
231 G A -1.6644
232 Q A -1.9012
233 Y A -1.4194
234 S A -1.9075
235 R A -3.1394
236 E A -3.0502
237 D A -3.4194
238 N A -2.9486
239 N A -2.3644
240 C A -1.2784
241 T A -0.5588
242 H A -0.7662
243 F A 0.0000
244 P A 0.3083
245 V A 1.3575
246 G A 0.0000
247 Q A 0.0000
248 S A 0.5380
249 H A 0.1044
250 M A 0.0000
251 L A 0.0000
252 L A 1.1748
253 E A 0.0000
254 L A 0.0000
255 R A -0.3700
256 T A -0.1241
257 A A 0.0000
258 F A 0.0000
259 S A -0.8641
260 Q A -0.8490
261 V A 0.0000
262 K A -1.1779
263 T A -0.8241
264 F A -0.3606
265 F A 0.0000
266 Q A -1.7598
267 T A -1.2506
268 K A -1.4916
269 D A -1.8984
270 Q A -2.1258
271 L A -1.3600
272 D A -2.1341
273 N A -1.4231
274 I A 0.3302
275 L A 0.0000
276 L A 0.0000
277 T A -0.8619
278 D A -1.9443
279 S A -1.7810
280 L A 0.0000
281 M A -1.6642
282 Q A -2.1697
283 D A -1.5450
284 F A 0.0000
285 K A -1.7104
286 G A -0.6246
287 Y A 0.7000
288 L A 0.0000
289 G A 0.0000
290 C A 0.0000
291 Q A 0.0000
292 A A 0.0000
293 L A 0.0000
294 S A -0.8853
295 E A -1.5196
296 M A 0.0000
297 I A 0.0000
298 Q A -0.4372
299 F A 0.0000
300 Y A 0.0000
301 L A -0.1412
302 V A -0.2342
303 E A -1.0861
304 V A 0.0000
305 M A 0.0000
306 P A 0.0000
307 Q A -1.3063
308 A A 0.0000
309 E A 0.0000
310 K A -1.3355
311 H A -1.1060
312 G A -1.4638
313 P A -1.6581
314 E A -2.0120
315 I A 0.0000
316 K A 0.0000
317 E A -0.6666
318 H A -0.6810
319 L A 0.0000
320 N A 0.0000
321 S A 0.0000
322 L A 0.0000
323 G A 0.0000
324 E A 0.0000
325 K A 0.0000
326 L A 0.0000
327 K A -0.3519
328 T A -0.5420
329 L A 0.0000
330 R A 0.0000
331 Q A -1.3185
332 R A 0.0000
333 L A 0.0000
334 R A -2.0741
335 R A -2.9529
336 C A 0.0000
337 H A -2.2872
338 R A -2.0437
339 F A 0.0000
340 L A 0.0000
341 P A -1.6737
342 C A -1.6073
343 E A -2.8558
344 N A -3.2103
345 K A -3.5031
346 S A 0.0000
347 K A -3.2704
348 A A -2.4315
349 V A 0.0000
350 E A -3.6154
351 Q A -3.0474
352 V A 0.0000
353 K A -2.7673
354 S A -2.4516
355 D A -2.2946
356 F A 0.0000
357 N A -3.3303
358 K A -3.2212
359 L A -2.3262
360 Q A -3.1379
361 D A -3.0002
362 Q A -2.2941
363 G A 0.0000
364 V A 0.0000
365 Y A -1.2111
366 K A 0.0000
367 A A 0.0000
368 M A 0.0000
369 N A -0.6609
370 E A 0.0000
371 F A 0.0000
372 D A -0.6820
373 I A -0.1403
374 F A 0.0000
375 I A 0.0000
376 N A -1.1893
377 C A 0.0000
378 I A 0.0000
379 E A -1.4630
380 A A -1.5198
381 Y A 0.0000
382 M A -1.5512
383 E A -2.4882
384 I A -1.6328
385 K A -1.9123
386 E A -2.2388
387 K A -3.0025
388 S A -2.5427
389 H A -2.7482
390 H A -3.1377
391 H A -3.2340
392 H A -2.9292
393 H A -2.6475
394 H A -2.4759
1 S B -1.0723
2 E B -1.8396
3 L B 0.0000
4 T B -1.1895
5 Q B -1.2712
6 D B -2.1758
7 P B -1.5834
8 A B -1.0523
9 V B -0.6570
10 S B -0.0084
11 V B 0.0000
12 A B -0.0323
13 L B -0.0266
14 G B -0.9243
15 Q B -1.2983
16 T B -1.2444
17 V B 0.0000
18 R B -1.8532
19 I B 0.0000
20 T B -0.9982
21 C B 0.0000
22 S B -0.9518
23 G B -1.2432
24 S B -1.6121
25 N B -2.1363
26 T B -1.5351
27 N B 0.0000
28 I B 0.0000
29 G B -1.8990
30 K B -2.2156
31 N B -1.0495
32 Y B -0.0106
33 V B 0.0000
34 S B 0.0000
35 W B 0.0000
36 Y B 0.0000
37 Q B -0.3593
38 Q B -0.9640
39 K B -1.7402
40 P B -1.3598
41 G B -1.5525
42 Q B -1.8031
43 A B -0.7877
44 P B 0.0000
45 V B 1.1143
46 L B 0.0000
47 V B 0.0000
48 I B 0.0000
49 Y B -0.4349
50 A B -0.4080
51 N B -0.5373
52 S B -0.8646
53 N B -1.2828
54 R B -1.7033
55 P B -0.8321
56 S B -0.8535
57 G B -0.8169
58 I B -0.7097
59 P B -1.2791
60 D B -2.2490
61 R B -1.5568
62 F B 0.0000
63 S B -1.2460
64 G B -0.8659
65 S B -0.5886
66 S B -0.5375
67 S B -0.7003
68 G B -1.3098
69 N B -1.4543
70 T B -0.7660
71 A B 0.0000
72 S B -0.7734
73 L B 0.0000
74 T B -1.0182
75 I B 0.0000
76 T B -1.2768
77 G B -0.9993
78 A B 0.0000
79 Q B -1.3229
80 A B -1.1657
81 E B -2.3050
82 D B 0.0000
83 E B 0.0000
84 A B 0.0000
85 D B -1.5763
86 Y B 0.0000
87 Y B 0.0000
88 C B 0.0000
89 A B 0.0000
90 S B 0.0000
91 W B -0.3200
92 D B 0.0000
93 A B -0.6405
94 S B -0.2701
95 L B -0.2507
96 N B -0.9662
97 G B 0.0000
98 W B 0.0000
99 V B 0.0000
100 F B -0.4840
101 G B 0.0000
102 G B -1.6729
103 G B -1.4994
104 T B 0.0000
105 K B -1.9135
106 L B 0.0000
107 T B -0.0653
108 V B 0.0000
109 L B 0.5857
110 G B -0.1337
111 Q B 0.0000
112 P B -1.1350
113 K B -2.2990
114 A B -1.4499
115 N B -1.2319
116 P B 0.0000
117 T B -0.3375
118 V B 0.0000
119 T B 0.0026
120 L B 0.0000
121 F B 0.0000
122 P B -0.0335
123 P B 0.0000
124 S B 0.0000
125 S B -1.5979
126 E B -2.5772
127 E B 0.0000
128 L B -2.2006
129 Q B -2.3964
130 A B -1.9522
131 N B -2.6301
132 K B -2.4265
133 A B 0.0000
134 T B 0.0000
135 L B 0.0000
136 V B 0.0000
137 C B 0.0000
138 L B 0.0000
139 I B 0.0000
140 S B -0.6155
141 D B -1.4406
142 F B 0.0000
143 Y B -1.1127
144 P B -0.9318
145 G B -0.8121
146 A B -0.4422
147 V B -0.3065
148 T B -0.2859
149 V B 0.2154
150 A B -0.2460
151 W B 0.0000
152 K B -0.8481
153 A B 0.0000
154 D B -1.5054
155 G B -1.0985
156 S B -0.7778
157 P B -0.8341
158 V B -0.8284
159 K B -1.6513
160 A B -0.7931
161 G B -0.5951
162 V B -0.4571
163 E B -0.3411
164 T B -0.3864
165 T B -0.7765
166 K B -1.7428
167 P B -0.9464
168 S B -0.8203
169 K B -1.0805
170 Q B -1.1165
171 S B -1.5102
172 N B -1.7050
173 N B 0.0000
174 K B -1.3131
175 Y B -0.7881
176 A B 0.0000
177 A B 0.0000
178 S B 0.0000
179 S B 0.0000
180 Y B 0.0000
181 L B 0.0000
182 S B -0.4456
183 L B -1.0369
184 T B -1.7728
185 P B -2.4498
186 E B -3.1532
187 Q B -2.3519
188 W B 0.0000
189 K B -3.1034
190 S B -2.4512
191 H B -2.4518
192 R B -2.6029
193 S B 0.0000
194 Y B 0.0000
195 S B 0.0000
196 C B 0.0000
197 Q B -0.1319
198 V B 0.0000
199 T B -0.4532
200 H B 0.0000
201 E B -2.2842
202 G B -1.3339
203 S B -0.8795
204 T B -0.4363
205 V B 0.0720
206 E B 0.0000
207 K B 0.0000
208 T B 0.0000
209 V B 0.0000
210 A B 0.0000
211 P B -1.0232
212 T B -0.8474
213 E B -0.3153
214 C B 0.1806
215 S B -0.3103
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Laboratory of Theory of Biopolymers 2018