Project name: C1INH [mutate: AD311A, MK470A]

Status: done

Started: 2025-02-07 03:54:56
Settings
Chain sequence(s) A: FCPGPVTLCSDLESHSTEAVLGDALVDFSLKLYHAFSAMKKVETNMAFSPFSIASLLTQVLLGAGENTKTNLESILSYPKDFTCVHQALKGFTTKGVTSVSQIFHSPDLAIRDTFVNASRTLYSSSPRVLSNNSDANLELINTWVAKNTNNKISRLLDSLPSDTRLVLLNAIYLSAKWKTTFDPKKTRMEPFHFKNSVIKVPMMNSKKYPVAHFIDQTLKAKVGQLQLSHNLSLVILVPQNLKHRLEDMEQALSPSVFKAIMEKLEMSKFQPTLLTLPRIKVTTSQDMLSIMEKLEFFDFSYDLNLCGLTEDPDLQVSAMQHQTVLELTETGVEAAAASAISVARTLLVFEVQQPFLFVLWDQQHKFPVFMGRVYDPR
B: CPGPVTLCSDLESHSTEAVLGDALVDFSLKLYHAFSAMKKVETNMAFSPFSIASLLTQVLLGAGENTKTNLESILSYPKDFTCVHQALKGFTTKGVTSVSQIFHSPDLAIRDTFVNASRTLYSSSPRVLSNNSDANLELINTWVAKNTNNKISRLLDSLPSDTRLVLLNAIYLSAKWKTTFDPKKTRMEPFHFKNSVIKVPMMNSKKYPVAHFIDQTLKAKVGQLQLSHNLSLVILVPQNLKHRLEDMEQALSPSVFKAIMEKLEMSKFQPTLLTLPRIKVTTSQDMLSIMEKLEFFDFSYDLNLCGLTEDPDLQVSAMQHQTVLELTETGVEAAAASAISVARTLLVFEVQQPFLFVLWDQQHKFPVFMGRVYDPR
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues MK470A,AD311A
Energy difference between WT (input) and mutated protein (by FoldX) 10.8879 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]                                                (00:00:01)
[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                                                       (00:09:56)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:10:14)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:14:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:12)
Show buried residues

Minimal score value
-3.4853
Maximal score value
1.7221
Average score
-0.6921
Total score value
-517.6609

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
100 F A 1.7221
101 C A 0.3467
102 P A -0.0786
103 G A -0.2202
104 P A -0.0127
105 V A 0.5438
106 T A 0.8591
107 L A 1.1995
108 C A 0.0270
109 S A -0.8187
110 D A -1.7359
111 L A -0.6214
112 E A -1.8951
113 S A -1.5390
114 H A -1.8080
115 S A -1.1218
116 T A -0.5264
117 E A -1.1605
118 A A -0.5333
119 V A 0.1275
120 L A 0.0000
121 G A 0.0000
122 D A -1.8544
123 A A 0.0000
124 L A 0.0000
125 V A 0.0000
126 D A -1.1772
127 F A 0.0000
128 S A 0.0000
129 L A 0.0000
130 K A -0.8610
131 L A 0.0000
132 Y A 0.0000
133 H A -0.9523
134 A A 0.0000
135 F A 0.0000
136 S A -0.5223
137 A A -0.3852
138 M A -0.8153
139 K A -1.1569
140 K A -1.2236
141 V A 0.3669
142 E A -0.8173
143 T A -0.6461
144 N A -1.0393
145 M A 0.0000
146 A A 0.0000
147 F A 0.0000
148 S A 0.0000
149 P A 0.0000
150 F A 0.0000
151 S A 0.0000
152 I A 0.0000
153 A A 0.0000
154 S A -0.2865
155 L A 0.0000
156 L A 0.0000
157 T A 0.0000
158 Q A 0.0000
159 V A 0.0000
160 L A 0.0000
161 L A 0.1845
162 G A 0.0000
163 A A 0.0000
164 G A 0.0000
165 E A -2.4472
166 N A -2.7548
167 T A 0.0000
168 K A -1.7960
169 T A -1.7465
170 N A -1.5347
171 L A 0.0000
172 E A -1.3418
173 S A -0.8235
174 I A 0.0000
175 L A 0.0000
176 S A -0.8226
177 Y A 0.0000
178 P A -1.4036
179 K A -2.7520
180 D A -2.5541
181 F A -1.2020
182 T A -0.5647
183 C A 0.0000
184 V A 0.0000
185 H A 0.0000
186 Q A -1.2408
187 A A 0.0000
188 L A 0.0000
189 K A -2.0210
190 G A -1.5610
191 F A 0.0000
192 T A -1.1514
193 T A 0.0000
194 K A -2.0184
195 G A 0.0000
196 V A -0.4844
197 T A -0.6271
198 S A -0.1900
199 V A 0.1179
200 S A -0.0238
201 Q A 0.0000
202 I A 0.0000
203 F A 0.0000
204 H A 0.0000
205 S A -1.3079
206 P A -1.2543
207 D A -1.9953
208 L A 0.0000
209 A A -0.9909
210 I A -0.8576
211 R A -1.5777
212 D A -1.9997
213 T A -1.1977
214 F A 0.0000
215 V A -1.2522
216 N A -2.0484
217 A A -0.9844
218 S A 0.0000
219 R A -2.2016
220 T A -1.4366
221 L A 0.0000
222 Y A -1.1174
223 S A -1.2861
224 S A -1.2014
225 S A 0.0000
226 P A -0.6689
227 R A -0.7655
228 V A -0.2112
229 L A 0.0000
230 S A -1.2763
231 N A -2.3402
232 N A -2.6376
233 S A -2.5094
234 D A -2.9095
235 A A -1.9091
236 N A 0.0000
237 L A -1.7919
238 E A -2.3684
239 L A -0.6826
240 I A 0.0000
241 N A 0.0000
242 T A -1.3447
243 W A -0.9537
244 V A 0.0000
245 A A -2.3364
246 K A -2.6165
247 N A -1.7922
248 T A 0.0000
249 N A -2.7525
250 N A -3.0811
251 K A -2.3838
252 I A 0.0000
253 S A -2.2398
254 R A -2.7503
255 L A 0.0000
256 L A 0.0000
257 D A -2.4576
258 S A -1.5265
259 L A 0.0000
260 P A 0.0000
261 S A -1.7534
262 D A -1.9171
263 T A 0.0000
264 R A -1.2451
265 L A 0.0000
266 V A 0.0000
267 L A 0.0000
268 L A 0.0000
269 N A 0.0000
270 A A 0.0000
271 I A 0.0000
272 Y A -0.3109
273 L A 0.0000
274 S A -0.7270
275 A A 0.0000
276 K A -0.8900
277 W A 0.0000
278 K A -1.1535
279 T A -0.6760
280 T A -0.4855
281 F A 0.0000
282 D A -1.6128
283 P A -2.0630
284 K A -2.9548
285 K A -2.8996
286 T A -2.2884
287 R A -2.4682
288 M A -0.8126
289 E A -1.0422
290 P A -0.5636
291 F A 0.0000
292 H A -0.1838
293 F A -0.7915
294 K A -2.3210
295 N A -1.6002
296 S A -0.4242
297 V A 0.6671
298 I A -0.3432
299 K A -1.5852
300 V A 0.0000
301 P A -1.3316
302 M A 0.0000
303 M A 0.0000
304 N A -1.8517
305 S A -1.5238
306 K A -1.7011
307 K A -1.3840
308 Y A 0.0000
309 P A -0.9793
310 V A 0.0000
311 D A 0.0000 mutated: AD311A
312 H A 0.0759
313 F A 0.6103
314 I A 0.5135
315 D A 0.0000
316 Q A -1.5792
317 T A -0.8975
318 L A 0.0000
319 K A -2.3091
320 A A 0.0000
321 K A -0.6394
322 V A 0.0000
323 G A 0.0000
324 Q A 0.0000
325 L A 0.0000
326 Q A -0.8877
327 L A 0.0000
328 S A -1.3315
329 H A -2.1812
330 N A -2.3541
331 L A 0.0000
332 S A 0.0000
333 L A 0.0000
334 V A 0.0000
335 I A 0.0000
336 L A 0.0000
337 V A 0.0000
338 P A 0.0000
339 Q A -2.0002
340 N A -1.5745
341 L A -0.4861
342 K A -1.8960
343 H A -2.4948
344 R A -3.0889
345 L A 0.0000
346 E A -2.3126
347 D A -2.9239
348 M A 0.0000
349 E A 0.0000
350 Q A -1.9386
351 A A -1.1969
352 L A 0.0000
353 S A -0.5740
354 P A -0.8006
355 S A -0.5102
356 V A -0.3668
357 F A 0.0000
358 K A -1.8917
359 A A -1.2784
360 I A 0.0000
361 M A 0.0000
362 E A -2.7352
363 K A -2.0719
364 L A 0.0000
365 E A -2.0535
366 M A -0.6807
367 S A -1.2045
368 K A -1.8315
369 F A -0.9678
370 Q A -0.7741
371 P A -0.7447
372 T A 0.0000
373 L A -0.1065
374 L A 0.0000
375 T A 0.0000
376 L A 0.0000
377 P A 0.0000
378 R A -1.4758
379 I A 0.0000
380 K A -2.6578
381 V A 0.0000
382 T A -0.6164
383 T A 0.0000
384 S A -0.4085
385 Q A 0.0000
386 D A -0.6347
387 M A 0.0000
388 L A 0.0000
389 S A 0.0000
390 I A 0.0000
391 M A 0.0000
392 E A -1.4388
393 K A -1.9655
394 L A -1.5406
395 E A -2.2097
396 F A 0.0000
397 F A -0.8084
398 D A 0.0000
399 F A 0.0000
400 S A -0.4365
401 Y A -0.9157
402 D A -2.3822
403 L A -1.5402
404 N A -1.7811
405 L A 0.0000
406 C A -0.6098
407 G A -0.5365
408 L A 0.0000
409 T A 0.0000
410 E A -2.3216
411 D A -2.1550
412 P A -1.8183
413 D A -2.5999
414 L A -1.6532
415 Q A -1.1504
416 V A 0.0000
417 S A -0.5165
418 A A -0.3036
419 M A 0.0000
420 Q A -0.2444
421 H A 0.0000
422 Q A 0.0000
423 T A 0.0000
424 V A -0.5634
425 L A 0.0000
426 E A -2.1052
427 L A 0.0000
428 T A -0.9633
429 E A 0.0000
430 T A -0.3120
431 G A -0.2638
432 V A 0.5185
433 E A -0.9483
434 A A -0.5030
435 A A -0.4029
436 A A -0.2769
437 A A -0.1015
438 S A -0.0062
442 V A 1.3356
443 A A 0.2424
444 R A -1.2846
445 T A -0.0281
446 L A 0.6100
447 L A 1.4101
448 V A 1.3894
449 F A 0.0000
450 E A -0.3886
451 V A 0.0000
452 Q A -0.3209
453 Q A 0.0000
454 P A 0.0000
455 F A 0.0000
456 L A 0.0000
457 F A 0.0000
458 V A 0.0000
459 L A 0.0000
460 W A 0.0000
461 D A 0.0000
462 Q A -1.8716
463 Q A -2.0431
464 H A -1.5284
465 K A -2.2233
466 F A 0.0000
467 P A 0.0000
468 V A 0.0000
469 F A 0.0000
470 K A 0.0000 mutated: MK470A
471 G A 0.0000
472 R A 0.0000
473 V A 0.0000
474 Y A 0.0000
475 D A -1.2176
476 P A -1.7457
477 R A -2.4614
101 C B -0.0273
102 P B -0.2881
103 G B -0.3426
104 P B -0.1260
105 V B 0.4186
106 T B 0.5828
107 L B 0.5836
108 C B -0.3086
109 S B -1.2383
110 D B -2.1344
111 L B -0.6235
112 E B -1.9388
113 S B 0.0000
114 H B -1.7599
115 S B -1.0176
116 T B -0.3009
117 E B -0.8270
118 A B -0.1446
119 V B 0.7914
120 L B 0.0000
121 G B 0.0000
122 D B -1.1204
123 A B 0.0000
124 L B 0.0000
125 V B 0.0000
126 D B -1.0137
127 F B 0.0000
128 S B 0.0000
129 L B 0.0000
130 K B -0.8495
131 L B 0.0000
132 Y B 0.0000
133 H B -0.8988
134 A B 0.0000
135 F B 0.0000
136 S B -0.5163
137 A B -0.3020
138 M B -0.4092
139 K B -0.7712
140 K B -1.1782
141 V B 0.2511
142 E B -1.0072
143 T B -0.6687
144 N B -1.0713
145 M B 0.0000
146 A B 0.0000
147 F B 0.0000
148 S B 0.0000
149 P B 0.0000
150 F B 0.0000
151 S B 0.0000
152 I B 0.0000
153 A B 0.0000
154 S B -0.1159
155 L B 0.0000
156 L B 0.0000
157 T B 0.0000
158 Q B 0.0000
159 V B 0.0000
160 L B 0.0000
161 L B 0.1444
162 G B 0.0000
163 A B 0.0000
164 G B 0.0000
165 E B -2.7249
166 N B -2.7089
167 T B 0.0000
168 K B -1.8001
169 T B -1.9117
170 N B -1.3305
171 L B 0.0000
172 E B -1.2773
173 S B -0.7655
174 I B 0.0000
175 L B 0.0000
176 S B -0.6299
177 Y B 0.0000
178 P B -1.3372
179 K B -2.7402
180 D B -2.5311
181 F B -1.1235
182 T B -0.6470
183 C B -0.7261
184 V B 0.0000
185 H B 0.0000
186 Q B -0.9544
187 A B 0.0000
188 L B 0.0000
189 K B -1.0035
190 G B -1.3824
191 F B 0.0000
192 T B -0.7870
193 T B 0.0000
194 K B -1.9960
195 G B 0.0000
196 V B 0.0000
197 T B -0.7156
198 S B -0.2706
199 V B 0.0203
200 S B -0.0252
201 Q B 0.0000
202 I B 0.0000
203 F B 0.0000
204 H B 0.0000
205 S B -1.3028
206 P B -1.2843
207 D B -2.0540
208 L B 0.0000
209 A B -1.0306
210 I B -0.9345
211 R B -1.7627
212 D B -2.2741
213 T B -1.3852
214 F B 0.0000
215 V B 0.0000
216 N B -1.7171
217 A B -0.5070
218 S B 0.0000
219 R B 0.0000
220 T B -0.3844
221 L B 0.0000
222 Y B -0.2994
223 S B -0.4969
224 S B -0.2080
225 S B 0.0000
226 P B 0.0000
227 R B 0.0170
228 V B -0.4431
229 L B 0.0000
230 S B -1.1456
231 N B -2.2728
232 N B -2.5075
233 S B -2.3306
234 D B -2.6495
235 A B -1.8795
236 N B 0.0000
237 L B -1.8650
238 E B -2.2631
239 L B -0.7914
240 I B 0.0000
241 N B 0.0000
242 T B -1.3751
243 W B 0.0000
244 V B 0.0000
245 A B 0.0000
246 K B -2.6263
247 N B -2.1786
248 T B 0.0000
249 N B -2.7037
250 N B -3.0350
251 K B -2.3847
252 I B 0.0000
253 S B -2.0663
254 R B -2.8118
255 L B 0.0000
256 L B 0.0000
257 D B -2.2533
258 S B -1.7223
259 L B 0.0000
260 P B -0.9297
261 S B -1.6751
262 D B -2.1724
263 T B -1.3135
264 R B -1.3465
265 L B 0.0000
266 V B 0.0000
267 L B 0.0000
268 L B 0.0000
269 N B 0.0000
270 A B 0.0000
271 I B 0.0000
272 Y B -0.3461
273 L B 0.0000
274 S B -0.7327
275 A B 0.0000
276 K B -0.9460
277 W B 0.0000
278 K B -1.3327
279 T B -0.9081
280 T B -0.7648
281 F B 0.0000
282 D B -1.8546
283 P B -2.1969
284 K B -3.0493
285 K B -3.0029
286 T B -2.5586
287 R B -2.8203
288 M B -1.3003
289 E B -1.8683
290 P B -0.9611
291 F B 0.0000
292 H B -0.2843
293 F B 0.0000
294 K B -2.0924
295 N B -1.8257
296 S B -0.4900
297 V B 0.5907
298 I B -0.5355
299 K B -1.8574
300 V B 0.0000
301 P B -1.6620
302 M B 0.0000
303 M B 0.0000
304 N B -2.2286
305 S B -1.7464
306 K B -1.7659
307 K B -1.4263
308 Y B 0.0000
309 P B -0.9721
310 V B 0.0000
311 A B 0.0000
312 H B 0.0499
313 F B 0.5656
314 I B 0.4827
315 D B 0.0000
316 Q B -1.6426
317 T B -0.9766
318 L B 0.0000
319 K B -2.5317
320 A B 0.0000
321 K B -0.5508
322 V B 0.0000
323 G B 0.0000
324 Q B 0.0000
325 L B 0.0000
326 Q B -0.8509
327 L B 0.0000
328 S B 0.0000
329 H B -1.9145
330 N B -2.2056
331 L B 0.0000
332 S B 0.0000
333 L B 0.0000
334 V B 0.0000
335 I B 0.0000
336 L B 0.0000
337 V B 0.0000
338 P B 0.0000
339 Q B -1.7918
340 N B -1.5711
341 L B -0.8075
342 K B -2.1746
343 H B -2.9093
344 R B -3.3070
345 L B 0.0000
346 E B -3.1268
347 D B -3.4853
348 M B 0.0000
349 E B 0.0000
350 Q B -2.1577
351 A B -1.3612
352 L B 0.0000
353 S B -0.5523
354 P B -0.6794
355 S B -0.4552
356 V B -0.1298
357 F B 0.0000
358 K B -1.5986
359 A B -1.1435
360 I B 0.0000
361 M B 0.0000
362 E B -2.7836
363 K B -2.0294
364 L B 0.0000
365 E B -2.4849
366 M B -0.8329
367 S B -1.2921
368 K B -1.8584
369 F B -0.7754
370 Q B -0.6426
371 P B -0.6050
372 T B 0.0000
373 L B -0.0567
374 L B 0.0000
375 T B -0.7987
376 L B 0.0000
377 P B 0.0000
378 R B -1.3716
379 I B 0.0000
380 K B -2.4218
381 V B 0.0000
382 T B -0.5830
383 T B 0.0000
384 S B -0.7629
385 Q B 0.0000
386 D B -1.5917
387 M B 0.0000
388 L B -0.7060
389 S B -1.2379
390 I B 0.0000
391 M B 0.0000
392 E B -2.2225
393 K B -2.4228
394 L B -1.7735
395 E B -2.4761
396 F B 0.0000
397 F B -0.2214
398 D B 0.0000
399 F B 0.0000
400 S B -0.0707
401 Y B 0.1529
402 D B -1.7813
403 L B -1.3301
404 N B -1.6792
405 L B 0.0000
406 C B -0.7669
407 G B -0.5881
408 L B 0.0000
409 T B 0.0000
410 E B -2.2668
411 D B -2.1628
412 P B -1.9126
413 D B -2.5977
414 L B 0.0000
415 Q B -1.6677
416 V B 0.0000
417 S B -0.7775
418 A B -0.5488
419 M B 0.0000
420 Q B -0.7708
421 H B 0.0000
422 Q B -0.5912
423 T B 0.0000
424 V B -0.5480
425 L B 0.0000
426 E B -1.7898
427 L B 0.0000
428 T B -0.8941
429 E B 0.0000
430 T B -0.5089
431 G B -0.5982
432 V B -0.0671
433 E B -1.4000
434 A B -0.7654
435 A B -0.7064
436 A B -0.2370
437 A B -0.0054
442 V B 1.5210
443 A B 0.3537
444 R B -1.0906
445 T B 0.3879
446 L B 1.6514
447 L B 1.7097
448 V B 1.3791
449 F B 0.0000
450 E B -0.5455
451 V B 0.0000
452 Q B -0.2970
453 Q B 0.0000
454 P B -0.7851
455 F B 0.0000
456 L B 0.0000
457 F B 0.0000
458 V B 0.0000
459 L B 0.0000
460 W B 0.0000
461 D B 0.0000
462 Q B -1.9679
463 Q B -2.0761
464 H B -1.7299
465 K B -2.2615
466 F B 0.0000
467 P B 0.0000
468 V B 0.0000
469 F B 0.0000
470 M B 0.0000
471 G B 0.0000
472 R B 0.0000
473 V B 0.0000
474 Y B 0.0000
475 D B -1.3012
476 P B -1.7150
477 R B -2.4694
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Laboratory of Theory of Biopolymers 2018