Project name: organic

Chain sequence(s)	A: MKHPLEELKDPTENLLLWIGRFLRYKCTSLSNSQVKDQNKVFECLNELNQACSSSQLEKVCKKARNAGLLGINTYALPLLKFHEYFSKARLIAFNSLKNIDEVMLAEFLSVYTGGLSLATKKNYRIALLGLFSYIDKQNQDENEKSYIYNITLKKLPTHLNNEELEKFLESIDKIEMSAKVRARNRLLIKIIVFTGMRRSNEALQLKIKDFTLENGCYTILIKGKGDKYRAVMLKAFHIESLLKEWLIERELYPVKNDLLFCNQKGSALTQAYLYKQVERIINFAGLRREKNGAHMLRHSFATLLYQKRHDLILVQEALGHASLNTSRIYTHFDKQRLEEAASIWEEN; C: MKHPLEELKDPTENLLLWIGRFLRYKCTSLSNSQVKDQNKVFECLNELNQACSSSSQLEKVCKKARNAGLLGINTYALPLLKFHEYFSKARLITERLAFNSLKNIDEVMLAEFLSVYTGGLSLATKKNYRIALLGLFSYIDKQNQDENEKSYIYNITLKNIKLPTHLNNEELEKFLESIDKIEMSAKVRARNRLLIKIIVFTGMRSNEALQLKIKDFTLENGCYTILIKGKGDKYRAVMLKAFHIESLLKEWLIERELYPVKKNDLLFCNQKGSALTQAYLYKQVERIIINFAGLRREKNGAHMLRHSFATLLYQKRHDLILVQEALGHASLNTSRIYTHFRLEEAASIWE; B: MKHPLEELKDPTENLLLWIGRFLRYKCTSLSNSQVKDQNKVFECLNELNQACSSSQLEKVCKKARNAGLLGINTYALPLLKFHEYFSKARLITFNSLKNIDEVMLAEFLSVYTGGLSLATKKNYRIALLGLFSYIDKQNQDDENEKSYIYNITLKKLPTHLNNEELEKFLESIDKIEMSAKVRARNRLLIKIIVFTGMRSNEALQLKIKDFTLENGCYTILIKGKGDKYRAVMLKAFHIESLLKEWLIERELYPVKNDLLFCNQKGSALTQAYLYKQVERIINFAGLRREKNGAHMLRHSFATLLYQKRHDLILVQEALGHASLNTSRIYTHFDKQRLEEAASIWE; D: MKHPLEELKDPTENLLLWIGRFLRYKCTSLSNSQVKDQNKVFECLNELNQACSSSQLEKVCKKARNAGLLGINTYALPLLKFHEYFSKARLITERLAFNSLKNIDEVMLAEFLSVYTGGLSLATKKNYRIALLGLFSYIDKQNQDENEKSYIYNITLKNISKLPTHLNNEELEKFLESIDKIEMSAKVRARNRLLIKIIVFTGMRSNEALQLKIKDFTLENGCYTILIKGKGDKYRAVMLKAFHIESLLKEWLIERELYPVKNDLLFCNQKGSALTQAYLYKQVERIINFAGLRREKNGAHMLRHSFATLLYQKRHDLILVQEALGHASLNTSRIYTHRLEEAASIWEE
Selected Chain(s)	A,C,B,D
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:08)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:08)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:08)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:09)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:51:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:52:07)

• Minimal score value: -4.019
• Maximal score value: 2.4992
• Average score: -0.864
• Total score value: -1200.1442

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	0.4330
2	K	A	-1.8843
3	H	A	-1.6674
4	P	A	-1.9427
5	L	A	0.0000
6	E	A	-2.1603
7	E	A	-2.0078
8	L	A	-1.6444
9	K	A	-2.6543
10	D	A	-2.4794
11	P	A	-1.8471
12	T	A	-1.5535
13	E	A	-1.7099
14	N	A	0.0000
15	L	A	0.0000
16	L	A	0.0000
17	L	A	-0.2388
18	W	A	0.0000
19	I	A	0.0000
20	G	A	0.0000
21	R	A	-0.1035
22	F	A	0.0000
23	L	A	0.0000
24	R	A	-0.1625
25	Y	A	0.5973
26	K	A	0.1121
27	C	A	0.0000
28	T	A	0.2604
29	S	A	-0.0360
30	L	A	0.3448
31	S	A	-0.1947
32	N	A	-0.5729
33	S	A	-0.9018
34	Q	A	-1.2445
35	V	A	0.0000
36	K	A	-2.7746
37	D	A	-2.3998
38	Q	A	-2.2248
39	N	A	-2.7286
40	K	A	-3.0371
41	V	A	0.0000
42	F	A	0.0000
43	E	A	-2.8367
44	C	A	0.0000
45	L	A	0.0000
46	N	A	0.0000
47	E	A	-2.3169
48	L	A	0.0000
49	N	A	-1.7429
50	Q	A	-2.1177
51	A	A	-1.0873
52	C	A	-0.0662
53	S	A	-0.4095
54	S	A	-1.1151
55	S	A	-1.2051
56	Q	A	-1.8629
57	L	A	0.0000
58	E	A	-2.3951
59	K	A	-3.2034
60	V	A	0.0000
61	C	A	0.0000
62	K	A	-2.9264
63	K	A	-3.0455
64	A	A	0.0000
65	R	A	-1.9274
66	N	A	-2.4026
67	A	A	0.0000
68	G	A	0.0000
69	L	A	0.0000
70	L	A	0.3653
71	G	A	0.0676
72	I	A	0.0000
73	N	A	-1.1505
74	T	A	-0.0851
75	Y	A	0.0124
76	A	A	0.0000
77	L	A	0.1810
78	P	A	0.0000
79	L	A	0.0000
80	L	A	0.0000
81	K	A	-0.6760
82	F	A	0.0000
83	H	A	-1.2817
84	E	A	-2.1500
85	Y	A	0.0000
86	F	A	0.0000
87	S	A	-1.6629
88	K	A	-2.1263
89	A	A	-1.1126
90	R	A	-0.3893
91	L	A	1.9138
92	I	A	2.4992
97	A	A	-0.0979
98	F	A	-0.7998
99	N	A	-1.6294
100	S	A	-1.3887
101	L	A	0.0000
102	K	A	-1.3499
103	N	A	-1.0801
104	I	A	0.0000
105	D	A	-1.1116
106	E	A	-0.8155
107	V	A	0.6278
108	M	A	0.0000
109	L	A	0.0000
110	A	A	-0.2987
111	E	A	-0.7967
112	F	A	0.0000
113	L	A	-0.1058
114	S	A	0.0030
115	V	A	1.2222
116	Y	A	0.5482
117	T	A	0.0000
118	G	A	-0.0751
119	G	A	-0.1141
120	L	A	0.4113
121	S	A	0.2987
122	L	A	0.8431
123	A	A	-0.0639
124	T	A	-0.4020
125	K	A	-0.9763
126	K	A	-1.6578
127	N	A	-0.8637
128	Y	A	0.0000
129	R	A	-0.6489
130	I	A	0.4941
131	A	A	0.0000
132	L	A	0.0000
133	L	A	0.5339
134	G	A	0.3673
135	L	A	0.0000
136	F	A	0.0000
137	S	A	-0.5147
138	Y	A	-0.5474
139	I	A	0.0000
140	D	A	-1.1255
141	K	A	-2.2434
142	Q	A	-1.6691
143	N	A	0.0000
144	Q	A	-2.5833
145	D	A	-2.9470
146	E	A	-3.5536
147	N	A	-3.3696
148	E	A	-3.5727
149	K	A	-2.4885
150	S	A	0.0000
151	Y	A	-0.9249
152	I	A	-0.5728
153	Y	A	-0.5235
154	N	A	-0.6246
155	I	A	-0.4896
156	T	A	-0.4391
157	L	A	-0.6389
158	K	A	-1.6735
170	K	A	-1.4273
171	L	A	-0.3966
172	P	A	-0.6409
173	T	A	-1.3964
174	H	A	-1.2485
175	L	A	0.0000
176	N	A	-2.0925
177	N	A	-2.7738
178	E	A	-3.4486
179	E	A	-2.9765
180	L	A	0.0000
181	E	A	-3.8189
182	K	A	-3.4891
183	F	A	0.0000
184	L	A	-2.3966
185	E	A	-3.6599
186	S	A	0.0000
187	I	A	0.0000
188	D	A	-3.5229
189	K	A	-3.2787
190	I	A	0.0000
191	E	A	-2.4426
192	M	A	-1.6974
193	S	A	-1.0841
194	A	A	-1.1203
195	K	A	-1.9904
196	V	A	-1.1379
197	R	A	-1.4676
198	A	A	-1.3777
199	R	A	0.0000
200	N	A	0.0000
201	R	A	-0.6821
202	L	A	0.0000
203	L	A	0.0000
204	I	A	0.0000
205	K	A	-0.3106
206	I	A	0.0000
207	I	A	0.0000
208	V	A	0.0000
209	F	A	0.0000
210	T	A	0.0000
211	G	A	0.0000
212	M	A	0.0000
213	R	A	-1.3300
214	S	A	0.0000
215	N	A	-1.1813
216	E	A	-1.2853
217	A	A	0.0000
218	L	A	0.0000
219	Q	A	-1.1846
220	L	A	0.0000
221	K	A	-1.1472
222	I	A	-0.5266
223	K	A	-1.1651
224	D	A	0.0000
225	F	A	0.1004
226	T	A	-0.1412
227	L	A	-0.3920
228	E	A	-2.1258
229	N	A	-2.1830
230	G	A	-1.2398
231	C	A	0.0000
232	Y	A	0.0000
233	T	A	-0.1541
234	I	A	0.0000
235	L	A	-0.3411
236	I	A	0.0000
237	K	A	-2.6574
238	G	A	-2.6283
239	K	A	-2.8686
240	G	A	-2.1272
241	D	A	-2.5256
242	K	A	-2.6946
243	Y	A	-1.3492
244	R	A	-0.9999
245	A	A	-0.2783
246	V	A	0.0000
247	M	A	-0.5655
248	L	A	0.0000
249	K	A	-0.8752
250	A	A	0.0000
251	F	A	1.1483
252	H	A	0.2723
253	I	A	0.0000
254	E	A	-1.4774
255	S	A	-1.3846
256	L	A	0.0000
257	L	A	-1.2991
258	K	A	-2.3029
259	E	A	-2.0090
260	W	A	0.0000
261	L	A	-0.1740
262	I	A	0.5962
263	E	A	-0.7608
264	R	A	-0.5132
265	E	A	-0.6982
266	L	A	0.6329
267	Y	A	-0.6617
268	P	A	-1.1216
269	V	A	-1.5931
270	K	A	-2.5258
271	N	A	-2.2875
272	D	A	-1.7002
273	L	A	0.0000
274	L	A	0.0000
275	F	A	0.0000
276	C	A	0.0000
277	N	A	-1.4070
278	Q	A	-2.1260
279	K	A	-2.5634
280	G	A	0.0000
281	S	A	-1.4426
282	A	A	-0.9234
283	L	A	0.0000
284	T	A	-0.3277
285	Q	A	-0.8466
286	A	A	-0.3815
287	Y	A	-0.1459
288	L	A	0.0000
289	Y	A	-0.8895
290	K	A	-1.9933
291	Q	A	0.0000
292	V	A	0.0000
293	E	A	-2.3436
294	R	A	-1.7533
295	I	A	0.0000
296	I	A	0.0000
297	N	A	-1.1939
298	F	A	-0.1242
299	A	A	0.0000
300	G	A	-1.0986
301	L	A	0.0000
302	R	A	-3.1791
303	R	A	-2.9715
304	E	A	-3.3476
305	K	A	-3.4326
306	N	A	-2.8038
307	G	A	-1.7406
308	A	A	0.0000
309	H	A	-1.0543
310	M	A	0.0000
311	L	A	0.0000
312	R	A	-0.7599
313	H	A	-0.5163
314	S	A	0.0000
315	F	A	0.0000
316	A	A	0.0000
317	T	A	-0.5581
318	L	A	0.0000
319	L	A	0.0000
320	Y	A	-1.3997
321	Q	A	-2.1876
322	K	A	-2.1586
323	R	A	-2.0692
324	H	A	-2.0588
325	D	A	-1.4486
326	L	A	0.0000
327	I	A	-0.6362
328	L	A	0.0000
329	V	A	0.0000
330	Q	A	-1.1839
331	E	A	-2.1854
332	A	A	0.0000
333	L	A	0.0000
334	G	A	-1.1796
335	H	A	-0.7833
336	A	A	-0.4611
337	S	A	-0.8466
338	L	A	0.0000
339	N	A	-0.7848
340	T	A	-0.3128
341	S	A	0.0000
342	R	A	-0.4168
343	I	A	-0.0925
344	Y	A	0.0000
345	T	A	0.0000
346	H	A	-1.4400
347	F	A	-1.6303
348	D	A	-2.7999
349	K	A	-3.4185
350	Q	A	-3.1241
351	R	A	-2.8648
352	L	A	0.0000
353	E	A	-2.3594
354	E	A	-1.8018
355	A	A	0.0000
356	A	A	0.0000
357	S	A	-1.7337
358	I	A	0.0000
359	W	A	-1.8194
360	E	A	-2.9168
361	E	A	-3.3559
362	N	A	-2.8230
1	M	B	0.5116
2	K	B	-1.3320
3	H	B	-1.5402
4	P	B	-1.8892
5	L	B	0.0000
6	E	B	-1.9478
7	E	B	-1.9309
8	L	B	-1.4846
9	K	B	-2.4569
10	D	B	-2.1713
11	P	B	0.0000
12	T	B	-1.7181
13	E	B	-2.0852
14	N	B	0.0000
15	L	B	0.0000
16	L	B	-0.3694
17	L	B	-0.4961
18	W	B	0.0000
19	I	B	0.0000
20	G	B	-0.4333
21	R	B	-0.3973
22	F	B	0.0000
23	L	B	0.0000
24	R	B	-0.5787
25	Y	B	0.3534
26	K	B	-0.0540
27	C	B	0.0000
28	T	B	0.1648
29	S	B	-0.0781
30	L	B	0.2909
31	S	B	-0.2233
32	N	B	0.0000
33	S	B	-0.7340
34	Q	B	-1.6183
35	V	B	0.0000
36	K	B	-2.7609
37	D	B	-2.4172
38	Q	B	-2.2040
39	N	B	-2.6350
40	K	B	-2.8844
41	V	B	0.0000
42	F	B	0.0000
43	E	B	-2.7287
44	C	B	0.0000
45	L	B	0.0000
46	N	B	-1.3941
47	E	B	-2.0285
48	L	B	0.0000
49	N	B	-1.4167
50	Q	B	-1.7096
51	A	B	-0.9330
52	C	B	-0.8480
53	S	B	-0.7492
54	S	B	-1.1595
55	S	B	-1.0903
56	Q	B	-1.4905
57	L	B	0.0000
58	E	B	-2.1775
59	K	B	-2.8308
60	V	B	0.0000
61	C	B	0.0000
62	K	B	-3.0277
63	K	B	-2.9295
64	A	B	0.0000
65	R	B	-2.3219
66	N	B	-2.5140
67	A	B	0.0000
68	G	B	0.0000
69	L	B	0.0000
70	L	B	0.0170
71	G	B	0.0237
72	I	B	0.0000
73	N	B	-1.0344
74	T	B	0.0529
75	Y	B	0.1169
76	A	B	0.0000
77	L	B	-0.0045
78	P	B	0.0000
79	L	B	0.0000
80	L	B	-0.6026
81	K	B	-1.0433
82	F	B	0.0000
83	H	B	-1.6079
84	E	B	-2.5297
85	Y	B	0.0000
86	F	B	0.0000
87	S	B	-1.3491
88	K	B	-1.4354
89	A	B	0.0000
90	R	B	0.1328
91	L	B	1.7709
92	I	B	2.1486
93	T	B	1.0526
98	F	B	-0.4602
99	N	B	-1.6706
100	S	B	-1.4823
101	L	B	0.0000
102	K	B	-1.5791
103	N	B	-1.5690
104	I	B	0.0000
105	D	B	-1.2093
106	E	B	-0.8556
107	V	B	0.6674
108	M	B	0.0000
109	L	B	0.0000
110	A	B	-0.3344
111	E	B	-0.8808
112	F	B	0.0000
113	L	B	-0.2264
114	S	B	-0.0033
115	V	B	1.2752
116	Y	B	0.6792
117	T	B	0.0000
118	G	B	0.1525
119	G	B	-0.0640
120	L	B	0.5026
121	S	B	0.2822
122	L	B	0.7877
123	A	B	-0.0679
124	T	B	-0.3692
125	K	B	-0.8866
126	K	B	-1.5956
127	N	B	-0.8828
128	Y	B	0.0000
129	R	B	-0.5693
130	I	B	0.6199
131	A	B	0.0000
132	L	B	0.0000
133	L	B	0.5173
134	G	B	0.3625
135	L	B	0.0000
136	F	B	0.0000
137	S	B	-0.6201
138	Y	B	-0.5864
139	I	B	0.0000
140	D	B	-1.1267
141	K	B	-2.1214
142	Q	B	-1.4755
143	N	B	0.0000
144	Q	B	-2.5467
145	D	B	-3.0224
146	E	B	-3.4072
147	N	B	-3.3769
148	E	B	-3.5033
149	K	B	-2.4860
150	S	B	0.0000
151	Y	B	-1.0260
152	I	B	-0.5912
153	Y	B	-0.6410
154	N	B	-0.8799
155	I	B	-0.5926
156	T	B	-0.5056
157	L	B	-0.6351
158	K	B	-1.6689
170	K	B	-1.5465
171	L	B	-0.6694
172	P	B	-0.7386
173	T	B	-1.4493
174	H	B	-1.2577
175	L	B	0.0000
176	N	B	-2.0174
177	N	B	-2.5847
178	E	B	-3.4208
179	E	B	-2.9902
180	L	B	0.0000
181	E	B	-3.8880
182	K	B	-3.7264
183	F	B	0.0000
184	L	B	-2.4526
185	E	B	-3.6976
186	S	B	0.0000
187	I	B	0.0000
188	D	B	-3.3641
189	K	B	-3.1980
190	I	B	0.0000
191	E	B	-2.4264
192	M	B	-1.7027
193	S	B	-1.1661
194	A	B	-1.1783
195	K	B	-2.0515
196	V	B	-1.2189
197	R	B	-1.4767
198	A	B	-1.3510
199	R	B	0.0000
200	N	B	0.0000
201	R	B	-0.6854
202	L	B	0.0000
203	L	B	0.0000
204	I	B	0.0000
205	K	B	-0.4758
206	I	B	0.0000
207	I	B	0.0000
208	V	B	0.0000
209	F	B	0.0000
210	T	B	0.0000
211	G	B	0.0000
212	M	B	0.0000
213	R	B	-1.0619
214	S	B	0.0000
215	N	B	-1.0647
216	E	B	0.0000
217	A	B	0.0000
218	L	B	0.0000
219	Q	B	-1.2824
220	L	B	0.0000
221	K	B	-0.8734
222	I	B	-0.3252
223	K	B	-0.9025
224	D	B	0.0000
225	F	B	0.0000
226	T	B	-0.2127
227	L	B	-0.7005
228	E	B	-2.3148
229	N	B	-2.2016
230	G	B	-1.3098
231	C	B	-1.1064
232	Y	B	0.0000
233	T	B	-0.1496
234	I	B	0.0000
235	L	B	-0.3509
236	I	B	0.0000
237	K	B	-2.6595
238	G	B	-2.5311
239	K	B	-2.8443
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