Project name: CiDAE

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

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[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                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:37:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:38:36)

• Minimal score value: -4.0756
• Maximal score value: 0.5482
• Average score: -0.8571
• Total score value: -994.2329

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	-0.0152
2	N	A	-0.9023
3	K	A	-1.3656
4	V	A	0.0000
5	G	A	0.0000
6	M	A	0.0000
7	F	A	0.0000
8	Y	A	0.0000
9	T	A	0.0000
10	Y	A	0.0000
11	W	A	0.0000
12	S	A	-0.4945
13	T	A	-0.6027
14	E	A	-0.7271
15	W	A	0.0048
16	L	A	0.2500
17	V	A	-0.4448
18	D	A	-1.4419
19	F	A	0.0000
20	P	A	-1.5844
21	A	A	-1.0882
22	V	A	-0.9919
23	A	A	0.0000
24	K	A	-1.9412
25	R	A	-1.4923
26	I	A	0.0000
27	S	A	-1.1359
28	G	A	-1.3471
29	L	A	0.0000
30	G	A	-1.1094
31	F	A	0.0000
32	D	A	-1.1012
33	M	A	0.0000
34	M	A	0.0000
35	E	A	0.0000
36	I	A	0.0000
37	S	A	0.0000
38	L	A	0.0000
39	S	A	-0.8079
40	E	A	-0.8632
41	F	A	0.0000
42	H	A	-1.4638
43	N	A	-1.9540
44	L	A	-1.6784
45	P	A	-1.9477
46	D	A	-3.1026
47	A	A	-2.5311
48	K	A	-3.4998
49	K	A	0.0000
50	R	A	-3.3485
51	E	A	-3.6211
52	L	A	0.0000
53	K	A	-2.7196
54	T	A	-2.3173
55	V	A	-2.0591
56	A	A	0.0000
57	D	A	-3.0204
58	D	A	-2.7187
59	L	A	-1.5570
60	G	A	-1.4562
61	L	A	0.0000
62	T	A	-0.8845
63	V	A	0.0000
64	M	A	0.0000
65	C	A	0.0000
66	C	A	0.0000
67	I	A	0.0000
68	G	A	-0.4754
69	L	A	0.0000
70	K	A	-1.9696
71	P	A	-1.5294
72	E	A	-1.6950
73	Y	A	-1.1933
74	D	A	0.0000
75	F	A	0.0000
76	A	A	0.0000
77	S	A	-0.6862
78	P	A	-0.6092
79	E	A	-1.4764
80	Q	A	-1.6983
81	S	A	-1.5063
82	V	A	0.0000
83	R	A	-1.7737
84	D	A	-1.8569
85	A	A	-1.2670
86	G	A	0.0000
87	T	A	0.0000
88	E	A	-2.5578
89	Y	A	-1.4259
90	V	A	0.0000
91	K	A	-2.2984
92	H	A	-1.9310
93	L	A	0.0000
94	L	A	0.0000
95	D	A	-1.7151
96	D	A	0.0000
97	C	A	0.0000
98	H	A	-1.3726
99	M	A	-1.0489
100	L	A	0.0000
101	G	A	-1.1802
102	A	A	0.0000
103	P	A	-0.2056
104	V	A	0.0000
105	F	A	0.0000
106	A	A	0.0000
107	G	A	0.0000
108	L	A	0.0000
109	T	A	0.0000
110	F	A	0.0000
111	C	A	0.0000
112	A	A	0.0000
113	W	A	-0.5349
114	P	A	-0.5502
115	Q	A	-0.6082
116	S	A	-0.3998
117	P	A	0.0000
118	P	A	-0.5620
119	P	A	-0.9874
120	G	A	-1.4646
121	M	A	0.0000
122	K	A	-2.7679
123	D	A	-2.4769
124	K	A	-2.0551
125	R	A	-2.8520
126	P	A	-1.8229
127	Y	A	-1.4785
128	V	A	-1.7222
129	E	A	-2.8265
130	R	A	-2.2637
131	A	A	0.0000
132	V	A	0.0000
133	D	A	-3.0494
134	S	A	0.0000
135	V	A	0.0000
136	R	A	-2.9386
137	R	A	-3.0115
138	V	A	0.0000
139	I	A	0.0000
140	K	A	-2.5772
141	V	A	-1.7273
142	A	A	0.0000
143	E	A	-1.6421
144	G	A	-1.2538
145	Y	A	-0.7534
146	G	A	-0.7385
147	I	A	0.0000
148	I	A	0.2886
149	Y	A	0.0000
150	A	A	0.0000
151	L	A	0.0000
152	E	A	0.0000
153	V	A	0.0000
154	V	A	0.0000
155	N	A	0.0000
156	R	A	0.0000
157	F	A	0.3540
158	E	A	0.0000
159	Q	A	0.0000
160	W	A	0.0000
161	L	A	0.0000
162	A	A	0.0000
163	N	A	0.0000
164	D	A	0.0000
165	A	A	0.0000
166	R	A	-1.8536
167	E	A	-1.1770
168	A	A	0.0000
169	L	A	-1.3052
170	A	A	-1.1745
171	F	A	0.0000
172	C	A	0.0000
173	D	A	-2.6576
174	A	A	-2.0254
175	V	A	0.0000
176	D	A	-2.7126
177	N	A	-1.9671
178	P	A	-1.2938
179	W	A	-0.8373
180	C	A	0.0000
181	K	A	-1.1788
182	V	A	0.0000
183	Q	A	0.0000
184	L	A	0.0000
185	D	A	0.0000
186	T	A	0.0000
187	F	A	0.0000
188	H	A	0.0000
189	M	A	0.0000
190	N	A	0.0000
191	I	A	0.0000
192	E	A	0.0000
193	E	A	0.0000
194	N	A	-2.0186
195	S	A	-1.7597
196	F	A	0.0000
197	R	A	-2.4246
198	D	A	-2.4206
199	A	A	0.0000
200	I	A	0.0000
201	L	A	-1.8068
202	A	A	-1.5115
203	C	A	0.0000
204	R	A	-2.5909
205	G	A	-2.5093
206	R	A	-2.7172
207	L	A	0.0000
208	G	A	0.0000
209	H	A	0.0000
210	F	A	0.0000
211	H	A	0.0000
212	L	A	0.0000
213	G	A	0.0000
214	E	A	0.0000
215	A	A	0.0000
216	N	A	0.0000
217	R	A	0.0000
218	L	A	0.0000
219	P	A	0.0000
220	P	A	0.0000
221	G	A	-0.9542
222	E	A	-1.3314
223	G	A	-1.2534
224	R	A	-1.1179
225	L	A	0.0000
226	P	A	-1.1226
227	W	A	0.0000
228	D	A	-2.3174
229	E	A	-2.1599
230	I	A	0.0000
231	F	A	0.0000
232	G	A	-2.0461
233	A	A	0.0000
234	L	A	0.0000
235	K	A	-2.7624
236	E	A	-2.5190
237	I	A	0.0000
238	D	A	-3.2199
239	Y	A	-2.5842
240	D	A	-2.3203
241	G	A	-1.1722
242	T	A	0.0000
243	I	A	0.0000
244	V	A	0.0000
245	M	A	0.0000
246	E	A	-0.1763
247	P	A	0.0000
248	F	A	0.0000
249	M	A	0.0000
250	R	A	-1.0179
251	P	A	-1.0247
252	G	A	-1.3942
253	G	A	0.0000
254	S	A	-0.6067
255	V	A	0.0000
256	S	A	0.0000
257	R	A	-0.9666
258	A	A	-0.3377
259	V	A	0.0000
260	G	A	0.0000
261	V	A	0.0000
262	W	A	-0.6561
263	R	A	0.0000
264	D	A	-1.5091
265	M	A	-0.9198
266	S	A	0.0000
267	N	A	-1.8691
268	G	A	-1.5535
269	A	A	-1.9155
270	T	A	-1.8999
271	D	A	-2.4213
272	E	A	-3.3473
273	Q	A	-3.3575
274	M	A	0.0000
275	D	A	-3.1830
276	E	A	-3.9676
277	R	A	-3.1661
278	A	A	0.0000
279	R	A	-3.3410
280	R	A	-3.5199
281	S	A	0.0000
282	L	A	0.0000
283	N	A	-2.4911
284	F	A	-1.3954
285	V	A	0.0000
286	R	A	-1.5065
287	G	A	-1.0574
288	H	A	-1.1876
289	L	A	-0.6969
290	A	A	-0.2825
1	M	B	-0.0087
2	N	B	-0.9077
3	K	B	-1.3614
4	V	B	0.0000
5	G	B	0.0000
6	M	B	0.0000
7	F	B	0.0000
8	Y	B	0.0000
9	T	B	0.0000
10	Y	B	0.0000
11	W	B	0.0000
12	S	B	-0.4574
13	T	B	-0.5693
14	E	B	-0.6616
15	W	B	0.1477
16	L	B	0.5259
17	V	B	-0.2780
18	D	B	-1.3725
19	F	B	0.0000
20	P	B	-1.6112
21	A	B	-1.1222
22	V	B	-1.0208
23	A	B	0.0000
24	K	B	-2.0626
25	R	B	-1.5442
26	I	B	0.0000
27	S	B	-1.1722
28	G	B	-1.3715
29	L	B	0.0000
30	G	B	-1.0958
31	F	B	0.0000
32	D	B	-1.0818
33	M	B	0.0000
34	M	B	0.0000
35	E	B	0.0000
36	I	B	0.0000
37	S	B	0.0000
38	L	B	0.0000
39	S	B	-0.7148
40	E	B	-0.7087
41	F	B	0.0000
42	H	B	-1.4416
43	N	B	-1.9545
44	L	B	-1.7608
45	P	B	-2.0714
46	D	B	-3.2231
47	A	B	-2.6592
48	K	B	-3.6312
49	K	B	0.0000
50	R	B	-3.6890
51	E	B	-3.7645
52	L	B	0.0000
53	K	B	-2.8886
54	T	B	-2.4305
55	V	B	-2.1487
56	A	B	0.0000
57	D	B	-3.0415
58	D	B	-2.7480
59	L	B	-1.5908
60	G	B	-1.4542
61	L	B	0.0000
62	T	B	-0.8872
63	V	B	0.0000
64	M	B	0.0000
65	C	B	0.0000
66	C	B	0.0000
67	I	B	0.0000
68	G	B	-0.4595
69	L	B	0.0000
70	K	B	-1.9217
71	P	B	-1.4931
72	E	B	-1.6551
73	Y	B	-1.1617
74	D	B	0.0000
75	F	B	0.0000
76	A	B	0.0000
77	S	B	-0.7510
78	P	B	-0.7257
79	E	B	-1.6099
80	Q	B	-2.0143
81	S	B	-1.6339
82	V	B	0.0000
83	R	B	-1.6854
84	D	B	-1.8426
85	A	B	-1.2594
86	G	B	0.0000
87	T	B	0.0000
88	E	B	-2.4949
89	Y	B	-1.3898
90	V	B	0.0000
91	K	B	-2.2290
92	H	B	-1.8951
93	L	B	0.0000
94	L	B	0.0000
95	D	B	-1.7028
96	D	B	0.0000
97	C	B	0.0000
98	H	B	-1.3611
99	M	B	-1.0918
100	L	B	0.0000
101	G	B	-1.1832
102	A	B	0.0000
103	P	B	-0.2475
104	V	B	0.0000
105	F	B	0.0000
106	A	B	0.0000
107	G	B	0.0000
108	L	B	0.0000
109	T	B	0.0000
110	F	B	0.0000
111	C	B	0.0000
112	A	B	0.0000
113	W	B	-0.5091
114	P	B	-0.5269
115	Q	B	-0.5835
116	S	B	-0.3877
117	P	B	0.0000
118	P	B	-0.5313
119	P	B	-0.9751
120	G	B	-1.4127
121	M	B	-1.4677
122	K	B	-2.7069
123	D	B	-2.4383
124	K	B	-2.0330
125	R	B	-2.8588
126	P	B	-1.8350
127	Y	B	-1.4797
128	V	B	-1.7252
129	E	B	-2.8238
130	R	B	-2.2834
131	A	B	0.0000
132	V	B	0.0000
133	D	B	-2.9298
134	S	B	0.0000
135	V	B	0.0000
136	R	B	-2.8091
137	R	B	-2.8058
138	V	B	0.0000
139	I	B	0.0000
140	K	B	-2.5283
141	V	B	-1.6868
142	A	B	0.0000
143	E	B	-1.6448
144	G	B	-1.2429
145	Y	B	-0.7656
146	G	B	-0.7673
147	I	B	0.0000
148	I	B	0.1256
149	Y	B	0.0000
150	A	B	0.0000
151	L	B	0.0000
152	E	B	0.0000
153	V	B	0.0000
154	V	B	0.0000
155	N	B	0.0000
156	R	B	0.0000
157	F	B	0.3683
158	E	B	0.0000
159	Q	B	0.0000
160	W	B	0.0000
161	L	B	0.0000
162	A	B	0.0000
163	N	B	0.0000
164	D	B	0.0000
165	A	B	0.0000
166	R	B	-1.8877
167	E	B	-1.1878
168	A	B	0.0000
169	L	B	-1.2860
170	A	B	-1.1891
171	F	B	0.0000
172	C	B	0.0000
173	D	B	-2.6371
174	A	B	-2.0092
175	V	B	0.0000
176	D	B	-2.7134
177	N	B	-1.9674
178	P	B	-1.2710
179	W	B	-0.8620
180	C	B	0.0000
181	K	B	-1.1689
182	V	B	0.0000
183	Q	B	0.0000
184	L	B	0.0000
185	D	B	0.0000
186	T	B	0.0000
187	F	B	0.0000
188	H	B	0.0000
189	M	B	0.0000
190	N	B	0.0000
191	I	B	0.0000
192	E	B	0.0000
193	E	B	-1.5056
194	N	B	-2.0793
195	S	B	-1.8259
196	F	B	0.0000
197	R	B	-2.4514
198	D	B	-2.4593
199	A	B	0.0000
200	I	B	0.0000
201	L	B	-1.8109
202	A	B	-1.4841
203	C	B	0.0000
204	R	B	-2.4859
205	G	B	-2.3596
206	R	B	-2.4201
207	L	B	0.0000
208	G	B	0.0000
209	H	B	0.0000
210	F	B	0.0000
211	H	B	0.0000
212	L	B	0.0000
213	G	B	0.0000
214	E	B	0.0000
215	A	B	0.0000
216	N	B	0.0000
217	R	B	0.0000
218	L	B	0.0000
219	P	B	0.0000
220	P	B	0.0000
221	G	B	-1.2286
222	E	B	-1.6526
223	G	B	-1.4098
224	R	B	-1.1792
225	L	B	0.0000
226	P	B	-1.1473
227	W	B	0.0000
228	D	B	-2.3207
229	E	B	-2.1710
230	I	B	0.0000
231	F	B	0.0000
232	G	B	-2.0597
233	A	B	0.0000
234	L	B	0.0000
235	K	B	-2.8002
236	E	B	-2.5386
237	I	B	0.0000
238	D	B	-3.2333
239	Y	B	-2.5560
240	D	B	-2.3303
241	G	B	-1.1961
242	T	B	0.0000
243	I	B	0.0000
244	V	B	0.0000
245	M	B	0.0000
246	E	B	-0.1745
247	P	B	0.0000
248	F	B	0.0000
249	M	B	0.0000
250	R	B	-0.9999
251	P	B	-0.9957
252	G	B	-1.3772
253	G	B	0.0000
254	S	B	-0.5772
255	V	B	0.0000
256	S	B	0.0000
257	R	B	-0.9742
258	A	B	-0.3405
259	V	B	0.0000
260	G	B	0.0000
261	V	B	0.0000
262	W	B	-0.6538
263	R	B	0.0000
264	D	B	-1.4669
265	M	B	-0.8961
266	S	B	0.0000
267	N	B	-1.8494
268	G	B	-1.5338
269	A	B	-1.8208
270	T	B	-1.8099
271	D	B	-2.3038
272	E	B	-3.1512
273	Q	B	-3.0482
274	M	B	0.0000
275	D	B	-2.8612
276	E	B	-3.3999
277	R	B	-2.8972
278	A	B	0.0000
279	R	B	-3.0848
280	R	B	-3.3847
281	S	B	0.0000
282	L	B	0.0000
283	N	B	-2.4390
284	F	B	-1.3291
285	V	B	0.0000
286	R	B	-1.4939
287	G	B	-1.0210
288	H	B	-1.1617
289	L	B	-0.6938
290	A	B	-0.2912
1	M	C	-0.0129
2	N	C	-0.9076
3	K	C	-1.3602
4	V	C	0.0000
5	G	C	0.0000
6	M	C	0.0000
7	F	C	0.0000
8	Y	C	0.0000
9	T	C	0.0000
10	Y	C	0.0000
11	W	C	0.0000
12	S	C	-0.4665
13	T	C	-0.6460
14	E	C	-0.7040
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