Project name: chimeric_I145S_TripleE

Status: done

Started: 2026-04-21 20:59:37
Settings
Chain sequence(s) A: EVQLLESGGGLVQPGGSLRLSCAASGFTFSNAWMSWVRQAPGKGLEWVSSISVGGHRTYYADSVKGRSTISRDNSKNTLYLQMNSLRAEDTAVYYCARIRVGPSGGAFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEGGGSGGGSSRGQYSREDNNCTHFPGNLPNMLRDLRDAFSRVKTFFQMKDQLDNLLLKESLLEDFKGYLGCQALSEMIQFYLEEVMPQAENQDPDIKAHVNSLGENLKTLRERLRRCHRFLPCENKSKAVEQVKNAFNKLQEKGIYKAMSEFDSFINYIEAYMEIKEKSHHHHHH
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                                          (00:08:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:24)
Show buried residues

Minimal score value
-3.9221
Maximal score value
1.818
Average score
-0.8203
Total score value
-499.5406

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 0.5018
6 E A 0.0000
7 S A -0.3136
8 G A -0.7253
9 G A 0.0000
10 G A -0.4293
11 L A -0.0985
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 -1.0327
19 R A -1.8224
20 L A 0.0000
21 S A -0.3440
22 C A 0.0000
23 A A -0.2116
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 -2.2543
44 G A -1.3973
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 -0.4646
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 -0.7562
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 0.0687
101 V A 1.0341
102 G A 0.3819
103 P A -0.0084
104 S A -0.2541
105 G A -0.0385
106 G A 0.3531
107 A A 0.0000
108 F A 0.0000
109 D A 0.3391
110 Y A 0.5093
111 W A 0.2823
112 G A 0.0000
113 Q A -1.1518
114 G A 0.0000
115 T A -0.0123
116 L A 0.0733
117 V A 0.0000
118 T A -0.4412
119 V A 0.0000
120 S A -0.9886
121 S A -0.7373
122 A A -0.4372
123 S A -0.5789
124 T A -0.6541
125 K A -1.0918
126 G A -1.2889
127 P A 0.0000
128 S A -0.2594
129 V A 0.0000
130 F A 0.0000
131 P A -0.9032
132 L A 0.0000
133 A A -0.8228
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 -0.3751
141 G A 0.0000
142 G A 0.0000
143 T A -0.5082
144 A A 0.0000
145 A A -0.0136
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 -0.3851
153 Y A 0.0000
154 F A -0.1515
155 P A 0.0000
156 E A -0.3731
157 P A -0.6341
158 V A -0.6050
159 T A -0.5865
160 V A -0.3339
161 S A -0.3754
162 W A 0.0000
163 N A -0.7019
164 S A -0.6493
165 G A -0.4580
166 A A -0.2184
167 L A 0.0295
168 T A -0.1993
169 S A -0.2787
170 G A -0.3465
171 V A 0.1329
172 H A -0.1692
173 T A -0.0355
174 F A 0.0000
175 P A -0.3114
176 A A 0.0876
177 V A 0.0000
178 L A 1.0267
179 Q A 0.0000
180 S A -0.1022
181 S A -0.1928
182 G A 0.0489
183 L A 0.1768
184 Y A 0.4306
185 S A 0.0000
186 L A 0.0000
187 S A 0.0000
188 S A 0.0000
189 V A 0.1571
190 V A 0.0000
191 T A -0.1813
192 V A 0.0000
193 P A -0.6844
194 S A 0.0000
195 S A -0.7708
196 S A -0.7175
197 L A -1.0262
198 G A -1.1425
199 T A -0.7514
200 Q A -1.2972
201 T A -1.1225
202 Y A 0.0000
203 I A -1.0593
204 C A 0.0000
205 N A -1.4289
206 V A 0.0000
207 N A -1.9251
208 H A 0.0000
209 K A -2.7345
210 P A -1.4622
211 S A -1.7508
212 N A -2.5829
213 T A -2.0645
214 K A -2.6917
215 V A -1.5855
216 D A -2.4259
217 K A -1.9356
218 K A -2.1933
219 V A 0.0000
220 E A -2.5451
221 G A -1.6833
222 G A -1.1434
223 G A -0.8266
224 S A 0.0000
225 G A 0.0000
226 G A 0.0000
227 G A 0.0000
228 S A -0.8933
229 S A -0.7489
230 R A 0.0000
231 G A -1.5144
232 Q A -1.7647
233 Y A 0.0000
234 S A -1.9229
235 R A -2.7074
236 E A -3.4332
237 D A -3.6519
238 N A -3.1872
239 N A -2.7919
240 C A -0.8947
241 T A -1.0125
242 H A -1.7026
243 F A 0.0000
244 P A -2.2185
245 G A -2.1442
246 N A 0.0000
247 L A -1.2393
248 P A -1.2407
249 N A 0.0000
250 M A 0.0000
251 L A -1.0133
252 R A -2.4557
253 D A 0.0000
254 L A -0.9507
255 R A -2.2375
256 D A 0.0000
257 A A 0.0000
258 F A -0.5979
259 S A -1.1056
260 R A -1.3742
261 V A 0.0000
262 K A -1.3479
263 T A -0.8579
264 F A -0.7620
265 F A -1.1125
266 Q A -1.8166
267 M A -1.0038
268 K A -2.3578
269 D A -2.8962
270 Q A -2.2690
271 L A -0.7957
272 D A -1.7676
273 N A -1.0539
274 L A 0.4830
275 L A 1.3492
276 L A 0.6399
277 K A -1.5686
278 E A -2.2934
279 S A -2.1042
280 L A -1.1865
281 L A -1.3341
282 E A -2.7596
283 D A -1.8634
284 F A -0.9251
285 K A -2.0230
286 G A -0.7182
287 Y A 1.1630
288 L A 0.9150
289 G A -0.0961
290 C A -0.1762
291 Q A -0.9833
292 A A 0.0000
293 L A -0.3871
294 S A -1.1791
295 E A -1.8883
296 M A -0.8869
297 I A 0.0000
298 Q A -1.4507
299 F A -0.7649
300 Y A -0.5303
301 L A -1.2850
302 E A -2.3395
303 E A -2.1708
304 V A -0.7311
305 M A 0.0000
306 P A -1.9106
307 Q A -2.6060
308 A A -2.1293
309 E A 0.0000
310 N A -3.0941
311 Q A -3.1102
312 D A -3.1781
313 P A -2.6329
314 D A -2.7762
315 I A 0.0000
316 K A -2.2319
317 A A 0.0000
318 H A -0.7728
319 V A 0.0000
320 N A -0.7015
321 S A 0.0000
322 L A -0.2668
323 G A 0.0000
324 E A -0.5742
325 N A 0.0000
326 L A -0.6347
327 K A -1.7118
328 T A -1.2985
329 L A 0.0000
330 R A -2.1245
331 E A -3.1862
332 R A -2.3957
333 L A 0.0000
334 R A -2.8418
335 R A -3.2159
336 C A 0.0000
337 H A -2.0691
338 R A -1.3083
339 F A -0.5697
340 L A 0.0000
341 P A -1.3134
342 C A -0.6109
343 E A -1.7183
344 N A -2.3624
345 K A -2.3789
346 S A -1.6972
347 K A -2.2908
348 A A -0.9672
349 V A -0.4209
350 E A -1.6616
351 Q A -1.5289
352 V A -0.7272
353 K A -2.1052
354 N A -2.1413
355 A A -1.3779
356 F A -1.5068
357 N A -2.8094
358 K A -2.8789
359 L A -2.0245
360 Q A -2.6668
361 E A -2.7028
362 K A -2.3613
363 G A 0.0000
364 I A 1.2429
365 Y A 0.6255
366 K A -0.4522
367 A A 0.6479
368 M A 1.5151
369 S A 0.0685
370 E A -0.9903
371 F A 1.0913
372 D A -0.5834
373 S A -0.0291
374 F A 1.8180
375 I A 0.8624
376 N A -0.3170
377 Y A 1.7375
378 I A 1.3777
379 E A -0.4362
380 A A 0.5705
381 Y A 1.3585
382 M A -0.8989
383 E A -2.2699
384 I A -0.4673
385 K A -2.5564
386 E A -3.7380
387 K A -3.6414
388 S A -3.1589
389 H A -3.9221
390 H A -3.8971
391 H A -3.7829
392 H A -3.3794
393 H A -2.8617
394 H A -2.6036
1 S B -1.0723
2 E B -1.8394
3 L B 0.0000
4 T B -1.1771
5 Q B -1.2447
6 D B -2.2267
7 P B -1.5989
8 A B -1.1216
9 V B -0.7064
10 S B -0.0681
11 V B 0.0000
12 A B -0.0584
13 L B -0.1827
14 G B -1.0256
15 Q B -1.3544
16 T B -1.3085
17 V B 0.0000
18 R B -1.8564
19 I B 0.0000
20 T B -0.9632
21 C B 0.0000
22 S B -0.9375
23 G B -1.2380
24 S B -1.6076
25 N B -2.1330
26 T B -1.5338
27 N B 0.0000
28 I B 0.0000
29 G B -1.8951
30 K B -2.2122
31 N B -1.0389
32 Y B -0.0001
33 V B 0.0000
34 S B 0.0000
35 W B 0.0000
36 Y B 0.0000
37 Q B -0.1201
38 Q B -0.6059
39 K B -1.3193
40 P B -1.0960
41 G B -1.3758
42 Q B -1.4674
43 A B -0.6168
44 P B 0.0000
45 V B 1.1708
46 L B 0.0000
47 V B 0.0000
48 I B 0.0000
49 Y B -0.5532
50 A B -0.4818
51 N B -0.5924
52 S B -1.0169
53 N B -1.5594
54 R B -1.9035
55 P B -0.9444
56 S B -0.9115
57 G B -0.8548
58 I B -0.7915
59 P B -1.2749
60 D B -2.2232
61 R B -1.4943
62 F B 0.0000
63 S B -1.3152
64 G B -0.9384
65 S B -0.6178
66 S B -0.5359
67 S B -0.6966
68 G B -1.3078
69 N B -1.4451
70 T B -0.7501
71 A B 0.0000
72 S B 0.0000
73 L B 0.0000
74 T B -1.0171
75 I B 0.0000
76 T B -1.2980
77 G B -1.0603
78 A B 0.0000
79 Q B -1.4130
80 A B -1.1174
81 E B -2.0387
82 D B 0.0000
83 E B 0.0000
84 A B 0.0000
85 D B 0.0000
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 -0.3183
92 D B 0.0000
93 A B -0.6407
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 -0.4756
101 G B 0.0000
102 G B -1.6217
103 G B 0.0000
104 T B 0.0000
105 K B -2.0413
106 L B 0.0000
107 T B -0.0648
108 V B 0.0000
109 L B 0.7155
110 G B -0.0835
111 Q B 0.0000
112 P B -1.2270
113 K B -2.5492
114 A B -1.9715
115 N B -2.1992
116 P B 0.0000
117 T B -0.5778
118 V B 0.0000
119 T B -0.2775
120 L B 0.0000
121 F B 0.0000
122 P B -0.0752
123 P B 0.0000
124 S B 0.0000
125 S B -1.4605
126 E B -2.2606
127 E B 0.0000
128 L B -2.2057
129 Q B -2.3402
130 A B -1.9692
131 N B -2.7476
132 K B -2.7037
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 -0.7898
141 D B -1.7095
142 F B 0.0000
143 Y B -1.4104
144 P B -1.1025
145 G B -0.8268
146 A B -0.4323
147 V B -0.3158
148 T B -0.2873
149 V B 0.0231
150 A B -0.5370
151 W B 0.0000
152 K B -1.4349
153 A B 0.0000
154 D B -1.6643
155 G B -1.2758
156 S B -1.0002
157 P B -1.0170
158 V B -0.9583
159 K B -1.6851
160 A B -0.7737
161 G B -0.5434
162 V B -0.4042
163 E B -0.2731
164 T B -0.3574
165 T B -0.7602
166 K B -1.7428
167 P B -0.9588
168 S B -0.8551
169 K B -1.1175
170 Q B -1.1422
171 S B -1.4197
172 N B -1.6280
173 N B -1.4359
174 K B -1.5483
175 Y B -0.8594
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 -0.4342
183 L B -1.0702
184 T B -1.8599
185 P B -2.5345
186 E B -3.1901
187 Q B -2.3410
188 W B 0.0000
189 K B -3.1088
190 S B -2.4572
191 H B -2.4973
192 R B -2.6539
193 S B -1.7429
194 Y B 0.0000
195 S B -1.0461
196 C B 0.0000
197 Q B -1.0572
198 V B 0.0000
199 T B -0.8751
200 H B 0.0000
201 E B -2.4660
202 G B -1.4124
203 S B -1.0453
204 T B -0.9594
205 V B -0.9362
206 E B -1.9798
207 K B -1.2187
208 T B -0.8491
209 V B 0.0000
210 A B 0.0000
211 P B -1.0849
212 T B -1.0332
213 E B -0.5825
214 C B -0.1195
215 S B -0.4545
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Laboratory of Theory of Biopolymers 2018