Project name: MPNN_003

Status: done

Started: 2026-07-03 08:00:06
Settings
Chain sequence(s) A: SRIPIREPDVDDDSTSDLEEEFRKLLEEYKKELEEAKENHLGFPFNLDLNFEELKELMKYNLNNIGDPYVPSNYQINSRRFENGVLDWFAERYEIKPDEYYGWITNGGTEGVLQGIYLMKKRFPDGVLFASSEAHISVFKAAEMLQMELKVVGTNIDGSIDVEDFKKLVLENRDKPINVVANYGSTIKGAVDDLDAIIKTLKESGFTEDQYAIHVDGATMGIALPFLDYGPKISFKKPIHSVSVSLHKFLGSPVPGGVFLTRKEDLEAVRKPVPYLNSYIGTILTSRDGLTPILAWARLQRLGREGLAAIVKECYERARYLRDKLLAAKISAYLNELSTTVVFEAPKNQAFVKKWSLSTYGNLARVHVMPHVTREKLDKFLAELVAERKGWYGGGKPGKPCLAPDIGAENCMCPVHRKLK
B: SRIPIREPDVDDDSTSDLEEEFRKLLEEYKKELEEAKENHLGFPFNLDLNFEELKELMKYNLNNIGDPYVPSNYQINSRRFENGVLDWFAERYEIKPDEYYGWITNGGTEGVLQGIYLMKKRFPDGVLFASSEAHISVFKAAEMLQMELKVVGTNIDGSIDVEDFKKLVLENRDKPINVVANYGSTIKGAVDDLDAIIKTLKESGFTEDQYAIHVDGATMGIALPFLDYGPKISFKKPIHSVSVSLHKFLGSPVPGGVFLTRKEDLEAVRKPVPYLNSYIGTILTSRDGLTPILAWARLQRLGREGLAAIVKECYERARYLRDKLLAAKISAYLNELSTTVVFEAPKNQAFVKKWSLSTYGNLARVHVMPHVTREKLDKFLAELVAERKGWYGGGKPGKPCLAPDIGAENCMCPVHRKLK
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)                                                   (00:00:01)
[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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:32:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:32:40)
Show buried residues

Minimal score value
-4.7995
Maximal score value
1.1669
Average score
-0.8913
Total score value
-748.707

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 S A -1.1900
2 R A -2.0685
3 I A 0.0000
4 P A -1.2377
5 I A -1.1491
6 R A -2.2422
7 E A -2.0701
8 P A -2.7661
9 D A -2.8682
10 V A -1.0747
11 D A -2.9491
12 D A -3.6780
13 D A -3.7196
14 S A -3.0092
15 T A -2.9337
16 S A -2.7348
17 D A -3.6621
18 L A 0.0000
19 E A -3.0110
20 E A -4.0024
21 E A -3.7067
22 F A 0.0000
23 R A -4.0716
24 K A -4.1965
25 L A -3.0089
26 L A 0.0000
27 E A -4.4352
28 E A -4.4215
29 Y A 0.0000
30 K A -3.6947
31 K A -4.4702
32 E A -4.0462
33 L A 0.0000
34 E A -3.7197
35 E A -4.1550
36 A A 0.0000
37 K A -2.8796
38 E A -3.0766
39 N A -2.4253
40 H A 0.0000
41 L A 0.0000
42 G A 0.0000
43 F A 0.0000
44 P A 0.0000
45 F A 0.0000
46 N A 0.0000
47 L A 0.0000
48 D A -2.2320
49 L A 0.0000
50 N A -2.5041
51 F A 0.0000
52 E A -2.7977
53 E A -1.8450
54 L A 0.0000
55 K A -2.3318
56 E A -2.2064
57 L A 0.0000
58 M A 0.0000
59 K A -2.2137
60 Y A 0.0000
61 N A 0.0000
62 L A 0.0000
63 N A 0.0000
64 N A 0.0000
65 I A 0.0791
66 G A 0.0000
67 D A 0.0000
68 P A 0.0000
69 Y A 0.2224
70 V A 0.3900
71 P A -0.3751
72 S A -0.7666
73 N A 0.0000
74 Y A 0.0000
75 Q A -1.8641
76 I A 0.0000
77 N A -0.6887
78 S A 0.0000
79 R A -1.0016
80 R A -1.6740
81 F A 0.0000
82 E A 0.0000
83 N A -0.9568
84 G A 0.0000
85 V A 0.0000
86 L A 0.0000
87 D A -1.2807
88 W A 0.0000
89 F A 0.0000
90 A A 0.0000
91 E A -2.8986
92 R A -1.8806
93 Y A 0.0000
94 E A -2.8335
95 I A 0.0000
96 K A -3.4792
97 P A -2.8387
98 D A -3.2770
99 E A -3.6088
100 Y A 0.0000
101 Y A 0.0000
102 G A 0.0000
103 W A 0.0000
104 I A 0.0000
105 T A 0.0000
106 N A 0.0000
107 G A 0.0000
108 G A -0.1020
109 T A 0.0000
110 E A 0.0000
111 G A 0.0000
112 V A 0.0000
113 L A 0.0000
114 Q A 0.0000
115 G A 0.0000
116 I A 0.0000
117 Y A -0.2000
118 L A 0.0000
119 M A 0.0000
120 K A -1.1497
121 K A -1.2017
122 R A -1.5085
123 F A -1.5160
124 P A -1.5432
125 D A -2.5509
126 G A 0.0000
127 V A 0.0000
128 L A 0.0000
129 F A 0.0000
130 A A 0.0000
131 S A 0.0000
132 S A -0.0505
133 E A -0.2316
134 A A 0.0000
135 H A -0.0959
136 I A 0.1702
137 S A 0.0000
138 V A 0.0000
139 F A 0.4334
140 K A -0.4135
141 A A 0.0000
142 A A 0.0000
143 E A -1.6658
144 M A 0.0000
145 L A 0.0000
146 Q A -2.0386
147 M A 0.0000
148 E A -2.3060
149 L A -0.6374
150 K A -0.0732
151 V A 0.7820
152 V A 0.0000
153 G A -0.4747
154 T A -0.5586
155 N A -0.6847
156 I A 0.4127
157 D A -0.3285
158 G A 0.0000
159 S A 0.0000
160 I A 0.0000
161 D A -1.3374
162 V A -1.6705
163 E A -2.6495
164 D A -1.9800
165 F A 0.0000
166 K A -2.6203
167 K A -2.9309
168 L A -1.8129
169 V A 0.0000
170 L A -2.2278
171 E A -3.0108
172 N A -2.8704
173 R A -3.7459
174 D A -3.4935
175 K A -3.1125
176 P A -2.2657
177 I A 0.0000
178 N A 0.0000
179 V A 0.0000
180 V A 0.0000
181 A A 0.0000
182 N A 0.0000
183 Y A 0.0000
184 G A -0.1039
185 S A 0.0000
186 T A -0.0790
187 I A 0.0000
188 K A 0.0000
189 G A 0.0000
190 A A 0.0000
191 V A 0.0000
192 D A 0.0000
193 D A -1.7361
194 L A 0.0000
195 D A -2.3529
196 A A -1.8189
197 I A 0.0000
198 I A -1.9128
199 K A -2.9432
200 T A 0.0000
201 L A 0.0000
202 K A -2.6909
203 E A -2.9636
204 S A -2.2082
205 G A -1.8157
206 F A 0.0000
207 T A -1.9146
208 E A -2.3156
209 D A -2.7311
210 Q A -2.6315
211 Y A 0.0000
212 A A 0.0000
213 I A 0.0000
214 H A 0.0000
215 V A 0.0000
216 D A 0.0000
217 G A 0.0000
218 A A -0.0887
219 T A 0.0000
220 M A 0.0000
221 G A 0.0000
222 I A 0.0000
223 A A 0.0000
224 L A 0.0000
225 P A -0.6360
226 F A -0.9113
227 L A 0.0000
228 D A -1.4686
229 Y A -0.4460
230 G A -1.0451
231 P A -1.2367
232 K A -1.3833
233 I A 0.0000
234 S A 0.0000
235 F A 0.0000
236 K A -2.1393
237 K A -1.5794
238 P A -1.1834
239 I A 0.0000
240 H A -0.6836
241 S A 0.0000
242 V A 0.0000
243 S A 0.0000
244 V A 0.0000
245 S A 0.0000
246 L A 0.0000
247 H A 0.0000
248 K A -0.2286
249 F A 0.0000
250 L A 0.0000
251 G A 0.0000
252 S A 0.0000
253 P A 0.0000
254 V A 0.0000
255 P A 0.0000
256 G A 0.0000
257 G A 0.0000
258 V A 0.0000
259 F A 0.0000
260 L A 0.0000
261 T A 0.0000
262 R A -2.3963
263 K A -3.5312
264 E A -3.2391
265 D A 0.0000
266 L A -2.1123
267 E A -2.7030
268 A A -1.7722
269 V A 0.0000
270 R A -1.4183
271 K A -1.2919
272 P A -0.8421
273 V A 0.0000
274 P A -0.6388
275 Y A 0.0000
276 L A 0.0000
277 N A -1.1978
278 S A 0.0000
279 Y A -0.2490
280 I A 0.0000
281 G A 0.0000
282 T A 0.0000
283 I A 0.0000
284 L A 0.0000
285 T A 0.0000
286 S A 0.0413
287 R A 0.0000
288 D A 0.0000
289 G A 0.0000
290 L A 0.0000
291 T A 0.0000
292 P A 0.0000
293 I A 0.0000
294 L A 0.0000
295 A A 0.0000
296 W A 0.0000
297 A A 0.0000
298 R A -0.5185
299 L A 0.0000
300 Q A 0.0000
301 R A -1.3999
302 L A -1.0029
303 G A 0.0000
304 R A -2.9046
305 E A -2.5612
306 G A -1.4277
307 L A 0.0000
308 A A -1.4265
309 A A -1.2026
310 I A -0.9991
311 V A 0.0000
312 K A -2.1503
313 E A -2.5043
314 C A 0.0000
315 Y A 0.0000
316 E A -3.3891
317 R A -2.7346
318 A A 0.0000
319 R A -3.2866
320 Y A -2.4060
321 L A 0.0000
322 R A -1.9309
323 D A -2.3217
324 K A -1.9800
325 L A 0.0000
326 L A -0.9006
327 A A -0.8683
328 A A -0.6834
329 K A -1.3751
330 I A 0.0000
331 S A 0.0000
332 A A 0.0000
333 Y A -0.7852
334 L A -0.9016
335 N A 0.0000
336 E A -1.9576
337 L A 0.0000
338 S A 0.0000
339 T A 0.0000
340 T A 0.0000
341 V A 0.0000
342 V A 0.0000
343 F A 0.0000
344 E A 0.0000
345 A A -0.9179
346 P A 0.0000
347 K A -2.4645
348 N A -2.2617
349 Q A -2.3029
350 A A -1.5972
351 F A 0.0000
352 V A 0.0000
353 K A -2.2633
354 K A -2.2377
355 W A 0.0000
356 S A 0.0000
357 L A 0.0000
358 S A 0.0000
359 T A -0.1604
360 Y A 0.1116
361 G A -0.6674
362 N A -1.2552
363 L A 0.0000
364 A A 0.0000
365 R A 0.0000
366 V A 0.0000
367 H A 0.0000
368 V A 0.0000
369 M A 0.0000
370 P A -0.7485
371 H A -1.1008
372 V A 0.0000
373 T A -1.9478
374 R A -3.1271
375 E A -3.3744
376 K A -2.7992
377 L A 0.0000
378 D A -2.8743
379 K A -2.9503
380 F A 0.0000
381 L A 0.0000
382 A A -0.8277
383 E A -0.8786
384 L A 0.0000
385 V A -0.2741
386 A A -0.7351
387 E A -1.6342
388 R A -1.7468
389 K A -2.1261
390 G A -2.0497
391 W A 0.0000
392 Y A -1.9423
393 G A -1.7414
394 G A -1.3771
395 G A -1.6808
396 K A -2.4067
397 P A -1.5918
398 G A -1.3419
399 K A -0.9236
400 P A -0.4725
401 C A 0.2325
402 L A 0.0000
403 A A -0.2958
404 P A -0.3587
405 D A -0.9188
406 I A 0.0000
407 G A -0.6652
408 A A -1.0264
409 E A -2.1547
410 N A -1.5166
411 C A 0.0000
412 M A -1.1075
413 C A 0.0000
414 P A -0.1707
415 V A 0.9083
416 H A -0.6597
417 R A -2.3301
418 K A -1.7715
419 L A -0.5439
420 K A -2.1230
1 S B -1.2013
2 R B -2.0923
3 I B 0.0000
4 P B -1.2858
5 I B -1.2063
6 R B -2.3879
7 E B -2.2523
8 P B -2.9386
9 D B -2.9555
10 V B -1.0755
11 D B -2.9476
12 D B -3.6902
13 D B -3.7363
14 S B -3.1310
15 T B -3.1094
16 S B -3.0001
17 D B -3.9684
18 L B 0.0000
19 E B -3.8290
20 E B -4.5536
21 E B -4.1252
22 F B 0.0000
23 R B -4.7995
24 K B -4.5651
25 L B -3.2547
26 L B 0.0000
27 E B -4.6075
28 E B -4.5313
29 Y B 0.0000
30 K B -3.7359
31 K B -4.4981
32 E B -4.2339
33 L B 0.0000
34 E B -3.5925
35 E B -4.1886
36 A B 0.0000
37 K B -2.8808
38 E B -3.0430
39 N B -2.5612
40 H B 0.0000
41 L B 0.0000
42 G B 0.0000
43 F B 0.0000
44 P B 0.0000
45 F B 0.0000
46 N B 0.0000
47 L B 0.0000
48 D B -2.2664
49 L B 0.0000
50 N B -2.5542
51 F B 0.0000
52 E B -2.9812
53 E B -1.9491
54 L B 0.0000
55 K B -2.3067
56 E B -2.0464
57 L B 0.0000
58 M B 0.0000
59 K B -2.2622
60 Y B 0.0000
61 N B 0.0000
62 L B 0.0000
63 N B 0.0000
64 N B 0.0000
65 I B 0.0000
66 G B 0.0000
67 D B 0.0000
68 P B 0.0000
69 Y B 0.2004
70 V B 0.3411
71 P B -0.3714
72 S B -0.7028
73 N B 0.0000
74 Y B 0.0000
75 Q B -1.4823
76 I B 0.0000
77 N B -0.6212
78 S B 0.0000
79 R B -0.9985
80 R B -1.6647
81 F B 0.0000
82 E B 0.0000
83 N B -0.9572
84 G B 0.0000
85 V B 0.0000
86 L B 0.0000
87 D B -1.2841
88 W B 0.0000
89 F B 0.0000
90 A B 0.0000
91 E B -3.1488
92 R B -2.2187
93 Y B 0.0000
94 E B -3.4690
95 I B 0.0000
96 K B -3.7545
97 P B -2.9670
98 D B -3.3519
99 E B -3.7641
100 Y B 0.0000
101 Y B 0.0000
102 G B 0.0000
103 W B 0.0000
104 I B 0.0000
105 T B 0.0000
106 N B 0.0000
107 G B 0.0000
108 G B -0.0991
109 T B 0.0000
110 E B 0.0000
111 G B 0.0000
112 V B 0.0000
113 L B 0.0000
114 Q B 0.0000
115 G B 0.0000
116 I B 0.0000
117 Y B -0.1712
118 L B 0.0000
119 M B 0.0000
120 K B -1.1128
121 K B -1.1581
122 R B -1.3272
123 F B -1.4363
124 P B -1.6338
125 D B -2.5439
126 G B 0.0000
127 V B 0.0000
128 L B 0.0000
129 F B 0.0000
130 A B 0.0000
131 S B 0.0000
132 S B -0.0921
133 E B -0.2360
134 A B 0.0000
135 H B -0.0687
136 I B 0.1996
137 S B 0.0000
138 V B 0.0000
139 F B 0.4185
140 K B -0.4067
141 A B 0.0000
142 A B 0.0000
143 E B -1.6409
144 M B 0.0000
145 L B 0.0000
146 Q B -2.2027
147 M B 0.0000
148 E B -2.3854
149 L B -0.7515
150 K B -0.1948
151 V B 0.6143
152 V B 0.0000
153 G B -0.4871
154 T B -0.5529
155 N B -0.6512
156 I B 0.4688
157 D B -0.3252
158 G B 0.0000
159 S B 0.0000
160 I B 0.0000
161 D B -1.3513
162 V B -1.6938
163 E B -2.7004
164 D B -2.0298
165 F B 0.0000
166 K B -2.6268
167 K B -2.8627
168 L B -1.7457
169 V B 0.0000
170 L B -1.8513
171 E B -2.8405
172 N B -2.7824
173 R B -3.5353
174 D B -3.4696
175 K B -3.1702
176 P B -2.2707
177 I B 0.0000
178 N B 0.0000
179 V B 0.0000
180 V B 0.0000
181 A B 0.0000
182 N B 0.0000
183 Y B 0.0000
184 G B -0.0848
185 S B 0.0000
186 T B -0.0885
187 I B 0.0000
188 K B 0.0000
189 G B 0.0000
190 A B 0.0000
191 V B 0.0000
192 D B 0.0000
193 D B -1.8119
194 L B 0.0000
195 D B -2.3626
196 A B -1.8368
197 I B 0.0000
198 I B 0.0000
199 K B -2.8998
200 T B 0.0000
201 L B 0.0000
202 K B -2.9819
203 E B -3.0893
204 S B 0.0000
205 G B -1.8651
206 F B 0.0000
207 T B -2.0247
208 E B -2.4076
209 D B -2.7200
210 Q B -2.4415
211 Y B 0.0000
212 A B 0.0000
213 I B 0.0000
214 H B 0.0000
215 V B 0.0000
216 D B 0.0000
217 G B 0.0000
218 A B -0.0868
219 T B 0.0000
220 M B 0.0000
221 G B 0.0000
222 I B 0.0000
223 A B 0.0000
224 L B 0.0000
225 P B -0.5912
226 F B -0.8832
227 L B 0.0000
228 D B -1.4027
229 Y B -0.2629
230 G B -0.9835
231 P B -1.2448
232 K B -1.4350
233 I B 0.0000
234 S B 0.0000
235 F B 0.0000
236 K B -2.2470
237 K B -1.5827
238 P B -1.1521
239 I B 0.0000
240 H B 0.0000
241 S B 0.0000
242 V B 0.0000
243 S B 0.0000
244 V B 0.0000
245 S B 0.0000
246 L B 0.0000
247 H B 0.0000
248 K B -0.2273
249 F B 0.0000
250 L B 0.0000
251 G B 0.0000
252 S B 0.0000
253 P B 0.0000
254 V B 0.0000
255 P B 0.0000
256 G B 0.0000
257 G B 0.0000
258 V B 0.0000
259 F B 0.0000
260 L B 0.0000
261 T B 0.0000
262 R B -2.3590
263 K B -3.4036
264 E B -3.1910
265 D B 0.0000
266 L B 0.0000
267 E B -2.6918
268 A B -1.7404
269 V B 0.0000
270 R B -1.3726
271 K B -1.2095
272 P B -0.7689
273 V B 0.0000
274 P B -0.5907
275 Y B -0.1835
276 L B 0.0000
277 N B -1.1712
278 S B 0.0000
279 Y B -0.2167
280 I B 0.0000
281 G B 0.0000
282 T B 0.0000
283 I B 0.0000
284 L B 0.0000
285 T B 0.0000
286 S B -0.0341
287 R B 0.0000
288 D B 0.0000
289 G B 0.0000
290 L B 0.0000
291 T B 0.0000
292 P B 0.0000
293 I B 0.0000
294 L B 0.0000
295 A B 0.0000
296 W B 0.0000
297 A B 0.0000
298 R B -0.6329
299 L B 0.0000
300 Q B 0.0000
301 R B -1.4165
302 L B -0.9661
303 G B 0.0000
304 R B -2.3779
305 E B -2.2787
306 G B -1.2831
307 L B 0.0000
308 A B -1.3697
309 A B -1.2399
310 I B -1.0400
311 V B 0.0000
312 K B -2.5271
313 E B -2.6660
314 C B 0.0000
315 Y B 0.0000
316 E B -3.3949
317 R B -2.6853
318 A B 0.0000
319 R B -3.1957
320 Y B -2.2963
321 L B 0.0000
322 R B -1.6463
323 D B -2.1903
324 K B -1.9964
325 L B 0.0000
326 L B -0.9462
327 A B -0.9437
328 A B -0.8197
329 K B -1.5465
330 I B 0.0000
331 S B 0.0000
332 A B 0.0000
333 Y B -0.7740
334 L B -0.9041
335 N B -1.1217
336 E B -1.9013
337 L B -0.6264
338 S B 0.0000
339 T B 0.0000
340 T B 0.0000
341 V B 0.0000
342 V B 0.0000
343 F B 0.0000
344 E B 0.0000
345 A B 0.0000
346 P B 0.0000
347 K B -1.6172
348 N B -1.8903
349 Q B -2.1725
350 A B -1.5968
351 F B 0.0000
352 V B 0.0000
353 K B -2.6282
354 K B -2.4902
355 W B 0.0000
356 S B 0.0000
357 L B 0.0000
358 S B 0.0000
359 T B -0.1124
360 Y B 0.2262
361 G B -0.5202
362 N B -0.8956
363 L B 0.0000
364 A B 0.0000
365 R B 0.0000
366 V B 0.0000
367 H B 0.0000
368 V B 0.0000
369 M B 0.0000
370 P B -0.7557
371 H B 0.0000
372 V B 0.0000
373 T B -1.8249
374 R B -2.9465
375 E B -3.3085
376 K B -2.7473
377 L B 0.0000
378 D B -2.9474
379 K B -2.9729
380 F B 0.0000
381 L B 0.0000
382 A B -0.8213
383 E B -0.8611
384 L B 0.0000
385 V B -0.2246
386 A B -0.6929
387 E B -1.5047
388 R B -1.5812
389 K B -2.1674
390 G B -1.9544
391 W B 0.0000
392 Y B -1.8428
393 G B -1.7482
394 G B -1.5270
395 G B -1.6265
396 K B -2.2799
397 P B -1.5263
398 G B -1.2964
399 K B -0.9084
400 P B -0.2344
401 C B 0.2611
402 L B 0.0000
403 A B -0.2804
404 P B -0.3298
405 D B -0.8249
406 I B 0.0000
407 G B -0.6437
408 A B -0.9020
409 E B -2.0207
410 N B -1.4157
411 C B 0.0000
412 M B -0.8524
413 C B 0.0000
414 P B 0.1203
415 V B 1.1669
416 H B -0.2230
417 R B -1.4827
418 K B -1.3278
419 L B -0.2432
420 K B -1.8051
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Laboratory of Theory of Biopolymers 2018