Project name: MPNN_032

Chain sequence(s)	A: MKIPIEEPDVDDDSTSDLEEKIEKLYKEYEEKLEEAKENHLGFPFNLDLDFEELYKFMKYNLNNIGDPYVPSYYKINTRDFENGVLDYFAKLYEIKEDEYWGYITNGGTEGNLQGIYLGKKRFPDGVLFASENAHPSIFKAAEMLQMKLVKVKTNIDGSIDVEDFKELVKKNKDKPIIVSLNAGSTILGAVDDIDAVIKTLEESGFTPDQYWIHVDGASMGFALPFLDTGPKISFKKPIHSVSISLHKFLGNPVPSGVFIAKKEDMEAVRRPVPYLNTYLGTILTSRNGLAPMFAWYRLQKLGREGLAARVADCRARARWLADQLRAAGISAYLNPLSTTVVFLRPEDEAFVEKYSLSTYGRLARVYVTPHVTREKLAAFLEDLVAERAGWYGGGRPGPPCTAADIGAENCMCPVHRRLQ; B: MKIPIEEPDVDDDSTSDLEEKIEKLYKEYEEKLEEAKENHLGFPFNLDLDFEELYKFMKYNLNNIGDPYVPSYYKINTRDFENGVLDYFAKLYEIKEDEYWGYITNGGTEGNLQGIYLGKKRFPDGVLFASENAHPSIFKAAEMLQMKLVKVKTNIDGSIDVEDFKELVKKNKDKPIIVSLNAGSTILGAVDDIDAVIKTLEESGFTPDQYWIHVDGASMGFALPFLDTGPKISFKKPIHSVSISLHKFLGNPVPSGVFIAKKEDMEAVRRPVPYLNTYLGTILTSRNGLAPMFAWYRLQKLGREGLAARVADCRARARWLADQLRAAGISAYLNPLSTTVVFLRPEDEAFVEKYSLSTYGRLARVYVTPHVTREKLAAFLEDLVAERAGWYGGGRPGPPCTAADIGAENCMCPVHRRLQ
Selected Chain(s)	A,B
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:17:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:03)

• Minimal score value: -5.0651
• Maximal score value: 1.0536
• Average score: -0.9346
• Total score value: -785.0298

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
1	M	A	0.5892
2	K	A	-0.5598
3	I	A	0.0000
4	P	A	-0.8445
5	I	A	-1.1424
6	E	A	-2.6934
7	E	A	-2.7635
8	P	A	-2.4163
9	D	A	-2.6881
10	V	A	-0.9787
11	D	A	-2.8259
12	D	A	-3.5848
13	D	A	-3.5374
14	S	A	-3.0074
15	T	A	-2.8645
16	S	A	-2.9072
17	D	A	-3.8935
18	L	A	-3.6502
19	E	A	-4.1348
20	E	A	-4.4722
21	K	A	-3.7352
22	I	A	0.0000
23	E	A	-4.4923
24	K	A	-4.1144
25	L	A	-2.7852
26	Y	A	0.0000
27	K	A	-4.2537
28	E	A	-4.1892
29	Y	A	0.0000
30	E	A	-3.8548
31	E	A	-4.7250
32	K	A	-4.1341
33	L	A	0.0000
34	E	A	-4.3646
35	E	A	-4.5494
36	A	A	0.0000
37	K	A	-2.8786
38	E	A	-3.3098
39	N	A	-2.4304
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	-2.0797
49	L	A	-1.8350
50	D	A	-2.6584
51	F	A	0.0000
52	E	A	-3.4806
53	E	A	-3.1778
54	L	A	0.0000
55	Y	A	0.0000
56	K	A	-2.5630
57	F	A	0.0000
58	M	A	0.0000
59	K	A	-2.2145
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	0.0000
66	G	A	0.0000
67	D	A	0.0000
68	P	A	0.0000
69	Y	A	0.6591
70	V	A	0.6053
71	P	A	-0.0228
72	S	A	-0.4979
73	Y	A	0.0000
74	Y	A	0.0000
75	K	A	-1.4111
76	I	A	0.0000
77	N	A	-0.5673
78	T	A	0.0000
79	R	A	-0.2476
80	D	A	-0.3145
81	F	A	0.0000
82	E	A	0.0000
83	N	A	0.0000
84	G	A	0.0000
85	V	A	0.0000
86	L	A	0.0000
87	D	A	-1.3153
88	Y	A	-0.9508
89	F	A	0.0000
90	A	A	0.0000
91	K	A	-2.6521
92	L	A	-1.1194
93	Y	A	0.0000
94	E	A	-2.6113
95	I	A	0.0000
96	K	A	-4.1973
97	E	A	-4.4176
98	D	A	-3.9796
99	E	A	-3.9055
100	Y	A	0.0000
101	W	A	0.0000
102	G	A	0.0000
103	Y	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	0.0000
109	T	A	0.0000
110	E	A	0.0000
111	G	A	0.0000
112	N	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	0.0000
118	L	A	0.0000
119	G	A	0.0000
120	K	A	-1.6305
121	K	A	-2.1747
122	R	A	-2.6516
123	F	A	-2.0666
124	P	A	-1.9842
125	D	A	-2.7727
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	E	A	-2.6161
133	N	A	-1.6063
134	A	A	0.0000
135	H	A	-0.4090
136	P	A	-0.5141
137	S	A	0.0000
138	I	A	0.0000
139	F	A	-0.4118
140	K	A	-0.7711
141	A	A	0.0000
142	A	A	0.0000
143	E	A	-1.6576
144	M	A	0.0000
145	L	A	0.0000
146	Q	A	-2.2079
147	M	A	0.0000
148	K	A	-2.2906
149	L	A	-0.9927
150	V	A	-1.1400
151	K	A	-2.5567
152	V	A	0.0000
153	K	A	-2.8992
154	T	A	-1.8623
155	N	A	-0.7350
156	I	A	0.4431
157	D	A	-0.3245
158	G	A	0.0000
159	S	A	-0.9374
160	I	A	0.0000
161	D	A	-1.7961
162	V	A	-1.8535
163	E	A	-2.7107
164	D	A	-2.5306
165	F	A	0.0000
166	K	A	-3.2443
167	E	A	-3.3928
168	L	A	-2.5897
169	V	A	0.0000
170	K	A	-3.9991
171	K	A	-3.7561
172	N	A	-3.0852
173	K	A	-3.8282
174	D	A	-3.4972
175	K	A	-2.9811
176	P	A	-2.2716
177	I	A	0.0000
178	I	A	0.0000
179	V	A	0.0000
180	S	A	0.0000
181	L	A	0.0000
182	N	A	0.0000
183	A	A	0.0000
184	G	A	0.0000
185	S	A	-0.0787
186	T	A	0.0000
187	I	A	0.2822
188	L	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	-1.7741
194	I	A	0.0000
195	D	A	-2.0835
196	A	A	-1.7004
197	V	A	0.0000
198	I	A	-1.7805
199	K	A	-2.8695
200	T	A	0.0000
201	L	A	0.0000
202	E	A	-2.7923
203	E	A	-3.0795
204	S	A	-2.6544
205	G	A	-2.1021
206	F	A	0.0000
207	T	A	-1.5397
208	P	A	-1.4990
209	D	A	-2.4150
210	Q	A	-2.3350
211	Y	A	0.0000
212	W	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	0.0000
219	S	A	0.0000
220	M	A	0.0000
221	G	A	0.0000
222	F	A	0.0000
223	A	A	0.0000
224	L	A	0.0000
225	P	A	-0.5249
226	F	A	-0.8285
227	L	A	-0.8006
228	D	A	-1.8848
229	T	A	-1.2440
230	G	A	-1.3173
231	P	A	-1.6376
232	K	A	-2.1509
233	I	A	0.0000
234	S	A	0.0000
235	F	A	-1.6830
236	K	A	-2.1315
237	K	A	-1.4960
238	P	A	-0.9051
239	I	A	0.0000
240	H	A	-0.3902
241	S	A	0.0000
242	V	A	0.0000
243	S	A	0.0000
244	I	A	0.0000
245	S	A	0.0000
246	L	A	0.0000
247	H	A	0.0000
248	K	A	-0.1998
249	F	A	0.0000
250	L	A	0.0000
251	G	A	0.0000
252	N	A	0.0000
253	P	A	0.0000
254	V	A	0.0000
255	P	A	0.0000
256	S	A	0.0000
257	G	A	0.0000
258	V	A	0.0000
259	F	A	0.0000
260	I	A	0.0000
261	A	A	0.0000
262	K	A	-2.5557
263	K	A	-3.4353
264	E	A	-3.2388
265	D	A	0.0000
266	M	A	0.0000
267	E	A	-3.1356
268	A	A	-2.1378
269	V	A	-1.4588
270	R	A	-2.0493
271	R	A	-2.3912
272	P	A	-1.1894
273	V	A	0.0000
274	P	A	-0.4074
275	Y	A	0.0710
276	L	A	0.0000
277	N	A	-0.6217
278	T	A	0.0000
279	Y	A	-0.4974
280	L	A	0.0000
281	G	A	-0.9699
282	T	A	0.0000
283	I	A	0.0000
284	L	A	0.0000
285	T	A	0.0000
286	S	A	-0.0311
287	R	A	0.0000
288	N	A	0.0000
289	G	A	0.0000
290	L	A	0.0000
291	A	A	0.0000
292	P	A	0.0000
293	M	A	0.0000
294	F	A	0.0000
295	A	A	0.0000
296	W	A	0.0000
297	Y	A	0.0000
298	R	A	0.0000
299	L	A	0.0000
300	Q	A	0.0000
301	K	A	-1.3660
302	L	A	-1.1759
303	G	A	0.0000
304	R	A	-3.1771
305	E	A	-2.8256
306	G	A	-1.7136
307	L	A	0.0000
308	A	A	-1.6347
309	A	A	-1.8071
310	R	A	-2.2870
311	V	A	0.0000
312	A	A	-1.2839
313	D	A	-2.5384
314	C	A	0.0000
315	R	A	-1.6137
316	A	A	-1.7167
317	R	A	-1.7259
318	A	A	0.0000
319	R	A	-2.3429
320	W	A	-1.4165
321	L	A	0.0000
322	A	A	0.0000
323	D	A	-1.5665
324	Q	A	-1.1948
325	L	A	0.0000
326	R	A	-0.9769
327	A	A	-0.5574
328	A	A	-0.4391
329	G	A	-0.4685
330	I	A	0.0000
331	S	A	0.0000
332	A	A	0.0000
333	Y	A	0.0000
334	L	A	-0.4728
335	N	A	0.0000
336	P	A	-0.5565
337	L	A	-0.2406
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	L	A	0.0000
345	R	A	-1.6055
346	P	A	0.0000
347	E	A	-2.4563
348	D	A	-2.7933
349	E	A	-3.0856
350	A	A	-2.1140
351	F	A	0.0000
352	V	A	0.0000
353	E	A	-2.7539
354	K	A	-2.9770
355	Y	A	0.0000
356	S	A	0.0000
357	L	A	0.0000
358	S	A	0.0000
359	T	A	-0.2937
360	Y	A	-0.1093
361	G	A	-0.9285
362	R	A	-1.7033
363	L	A	0.0000
364	A	A	0.0000
365	R	A	0.0000
366	V	A	0.0000
367	Y	A	0.0000
368	V	A	0.0000
369	T	A	0.0000
370	P	A	-1.1028
371	H	A	0.0000
372	V	A	0.0000
373	T	A	-1.7037
374	R	A	-2.4535
375	E	A	-2.6799
376	K	A	-2.1614
377	L	A	0.0000
378	A	A	-1.8003
379	A	A	-1.6844
380	F	A	0.0000
381	L	A	0.0000
382	E	A	-2.3695
383	D	A	-2.1710
384	L	A	0.0000
385	V	A	-0.8382
386	A	A	-1.2566
387	E	A	-1.9843
388	R	A	-1.3831
389	A	A	-0.7331
390	G	A	-1.1927
391	W	A	-1.2301
392	Y	A	-1.2254
393	G	A	-1.3008
394	G	A	-1.3675
395	G	A	-1.6702
396	R	A	-2.3119
397	P	A	-1.4248
398	G	A	-0.7782
399	P	A	-0.4646
400	P	A	-0.1204
401	C	A	0.2740
402	T	A	0.0000
403	A	A	-0.0152
404	A	A	0.2441
405	D	A	-0.3443
406	I	A	0.0000
407	G	A	0.0000
408	A	A	-0.7354
409	E	A	-2.0616
410	N	A	-1.3726
411	C	A	0.0000
412	M	A	-0.8777
413	C	A	0.0000
414	P	A	-0.3681
415	V	A	0.2929
416	H	A	-0.8112
417	R	A	-1.9308
418	R	A	-1.7656
419	L	A	-0.3941
420	Q	A	-1.6356
1	M	B	0.6163
2	K	B	-0.4540
3	I	B	0.0000
4	P	B	-0.7860
5	I	B	-0.9985
6	E	B	-2.5054
7	E	B	-2.4376
8	P	B	-2.0352
9	D	B	-2.6023
10	V	B	-0.6847
11	D	B	-2.6562
12	D	B	-3.4749
13	D	B	-3.5283
14	S	B	-3.0406
15	T	B	-2.6363
16	S	B	-2.8494
17	D	B	-3.7720
18	L	B	-3.6885
19	E	B	-4.2350
20	E	B	-4.7018
21	K	B	-4.0074
22	I	B	0.0000
23	E	B	-4.9371
24	K	B	-4.4138
25	L	B	-2.9843
26	Y	B	0.0000
27	K	B	-4.4846
28	E	B	-4.4240
29	Y	B	0.0000
30	E	B	-4.1699
31	E	B	-5.0651
32	K	B	-4.6964
33	L	B	0.0000
34	E	B	-4.6757
35	E	B	-4.7578
36	A	B	0.0000
37	K	B	-3.0059
38	E	B	-3.3837
39	N	B	-2.4928
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	-2.2997
49	L	B	-2.1214
50	D	B	-2.9369
51	F	B	0.0000
52	E	B	-3.2598
53	E	B	-2.4708
54	L	B	0.0000
55	Y	B	0.0000
56	K	B	-2.2253
57	F	B	0.0000
58	M	B	0.0000
59	K	B	-1.9203
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	0.7207
70	V	B	0.6074
71	P	B	-0.0752
72	S	B	-0.6226
73	Y	B	0.0000
74	Y	B	0.0000
75	K	B	-1.5596
76	I	B	0.0000
77	N	B	-0.5332
78	T	B	0.0000
79	R	B	0.0000
80	D	B	-0.2595
81	F	B	0.0000
82	E	B	0.0000
83	N	B	-0.2630
84	G	B	0.0000
85	V	B	0.0000
86	L	B	0.0000
87	D	B	-1.3831
88	Y	B	-1.0728
89	F	B	0.0000
90	A	B	0.0000
91	K	B	-2.9493
92	L	B	-1.3696
93	Y	B	0.0000
94	E	B	-3.3570
95	I	B	0.0000
96	K	B	-4.3432
97	E	B	-4.5020
98	D	B	-3.9712
99	E	B	-3.8789
100	Y	B	0.0000
101	W	B	0.0000
102	G	B	0.0000
103	Y	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	-0.0898
109	T	B	0.0000
110	E	B	0.0000
111	G	B	0.0000
112	N	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	0.0000
118	L	B	0.0000
119	G	B	0.0000
120	K	B	-1.2108
121	K	B	-1.4285
122	R	B	-1.7317
123	F	B	-1.6197
124	P	B	-1.6778
125	D	B	-2.6046
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	E	B	-2.8232
133	N	B	-1.7759
134	A	B	0.0000
135	H	B	-0.4721
136	P	B	-0.5632
137	S	B	0.0000
138	I	B	0.0000
139	F	B	-0.5402
140	K	B	-0.9846
141	A	B	0.0000
142	A	B	0.0000
143	E	B	-2.3726
144	M	B	0.0000
145	L	B	0.0000
146	Q	B	-2.2781
147	M	B	0.0000
148	K	B	-2.2911
149	L	B	-0.9196
150	V	B	-0.9334
151	K	B	-2.1967
152	V	B	0.0000
153	K	B	-2.8748
154	T	B	-1.8449
155	N	B	-0.6353
156	I	B	0.6352
157	D	B	-0.2290
158	G	B	0.0000
159	S	B	0.0000
160	I	B	0.0000
161	D	B	-1.6635
162	V	B	-1.6740
163	E	B	-2.4815
164	D	B	-2.4176
165	F	B	0.0000
166	K	B	-2.5894
167	E	B	-3.0406
168	L	B	-2.2803
169	V	B	0.0000
170	K	B	-3.7848
171	K	B	-3.6029
172	N	B	-2.9724
173	K	B	-3.6162
174	D	B	-3.3571
175	K	B	-2.8246
176	P	B	-2.0982
177	I	B	0.0000
178	I	B	0.0000
179	V	B	0.0000
180	S	B	0.0000
181	L	B	0.0000
182	N	B	0.0000
183	A	B	0.0000
184	G	B	0.0000
185	S	B	-0.0947
186	T	B	0.0000
187	I	B	0.2965
188	L	B	0.0000
189	G	B	0.0000
190	A	B	0.0000
191	V	B	0.0000
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