Project name: CcDAE

Chain sequence(s)	A: MKHGIYYAYWEQEWEADYKYYIEKVAKLGFDILEIAASPLPFYSDIQINELKACAHGNGITLTVGHGPSAEQNLSSPDPDIRKNAKAFYTDLLKRLYKLDVHLIGGALYSYWPIDYTKTIDKKGDWERSVESVREVAKVAEACGVDFCLEVLNRFENYLINTAQEGVDFVKQVDHNNVKVMLDTFHMNIEEDSIGGAIRTAGSYLGHLHTGECNRKVPGRGRIPWVEIGEALADIGYNGSVVMEPFVRMGGTVGSNIKVWRDISNGADEKMLDREAQAALDFSRYVLECHKHS; C: MKHGIYYAYWEQEWEADYKYYIEKVAKLGFDILEIAASPLPFYSDIQINELKACAHGNGITLTVGHGPSAEQNLSSPDPDIRKNAKAFYTDLLKRLYKLDVHLIGGALYSYWPIDYTKTIDKKGDWERSVESVREVAKVAEACGVDFCLEVLNRFENYLINTAQEGVDFVKQVDHNNVKVMLDTFHMNIEEDSIGGAIRTAGSYLGHLHTGECNRKVPGRGRIPWVEIGEALADIGYNGSVVMEPFVRMGGTVGSNIKVWRDISNGADEKMLDREAQAALDFSRYVLECHKHS; B: MKHGIYYAYWEQEWEADYKYYIEKVAKLGFDILEIAASPLPFYSDIQINELKACAHGNGITLTVGHGPSAEQNLSSPDPDIRKNAKAFYTDLLKRLYKLDVHLIGGALYSYWPIDYTKTIDKKGDWERSVESVREVAKVAEACGVDFCLEVLNRFENYLINTAQEGVDFVKQVDHNNVKVMLDTFHMNIEEDSIGGAIRTAGSYLGHLHTGECNRKVPGRGRIPWVEIGEALADIGYNGSVVMEPFVRMGGTVGSNIKVWRDISNGADEKMLDREAQAALDFSRYVLECHKHS; D: MKHGIYYAYWEQEWEADYKYYIEKVAKLGFDILEIAASPLPFYSDIQINELKACAHGNGITLTVGHGPSAEQNLSSPDPDIRKNAKAFYTDLLKRLYKLDVHLIGGALYSYWPIDYTKTIDKKGDWERSVESVREVAKVAEACGVDFCLEVLNRFENYLINTAQEGVDFVKQVDHNNVKVMLDTFHMNIEEDSIGGAIRTAGSYLGHLHTGECNRKVPGRGRIPWVEIGEALADIGYNGSVVMEPFVRMGGTVGSNIKVWRDISNGADEKMLDREAQAALDFSRYVLECHKHS
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:20:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:20:30)

• Minimal score value: -3.3967
• Maximal score value: 1.6972
• Average score: -0.7545
• Total score value: -884.3043

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	-1.0300
2	K	A	-1.5527
3	H	A	0.0000
4	G	A	0.0000
5	I	A	0.0000
6	Y	A	0.0000
7	Y	A	0.0000
8	A	A	0.0000
9	Y	A	0.0000
10	W	A	0.0000
11	E	A	-1.4573
12	Q	A	-1.7802
13	E	A	-2.2354
14	W	A	-1.4846
15	E	A	-2.5922
16	A	A	-1.9673
17	D	A	-2.0364
18	Y	A	0.0000
19	K	A	-1.5846
20	Y	A	-0.3047
21	Y	A	0.0000
22	I	A	0.0000
23	E	A	-2.2576
24	K	A	0.0000
25	V	A	0.0000
26	A	A	-1.7918
27	K	A	-2.3518
28	L	A	0.0000
29	G	A	-1.2339
30	F	A	0.0000
31	D	A	-0.9820
32	I	A	0.0000
33	L	A	0.0000
34	E	A	0.0000
35	I	A	0.0000
36	A	A	-0.3342
37	A	A	0.0000
38	S	A	-0.2306
39	P	A	0.1962
40	L	A	0.0000
41	P	A	0.6625
42	F	A	1.6510
43	Y	A	0.5558
44	S	A	-0.4185
45	D	A	-1.6210
46	I	A	-0.2176
47	Q	A	-1.3078
48	I	A	0.0000
49	N	A	-2.4591
50	E	A	-2.7290
51	L	A	0.0000
52	K	A	-2.0127
53	A	A	-1.9330
54	C	A	-1.6862
55	A	A	0.0000
56	H	A	-1.8723
57	G	A	-1.5026
58	N	A	-1.9361
59	G	A	-1.4286
60	I	A	0.0000
61	T	A	-0.9454
62	L	A	0.0000
63	T	A	0.0000
64	V	A	0.0000
65	G	A	-0.1881
66	H	A	0.0000
67	G	A	-0.4560
68	P	A	0.0000
69	S	A	-0.7416
70	A	A	-0.8429
71	E	A	-2.4035
72	Q	A	-1.3970
73	N	A	0.0000
74	L	A	0.0000
75	S	A	0.0000
76	S	A	0.0000
77	P	A	-1.2763
78	D	A	-2.1992
79	P	A	-2.2568
80	D	A	-3.2169
81	I	A	-2.3860
82	R	A	-2.6112
83	K	A	-3.2555
84	N	A	-2.4906
85	A	A	0.0000
86	K	A	-1.8657
87	A	A	-1.0644
88	F	A	-0.9678
89	Y	A	0.0000
90	T	A	-1.3080
91	D	A	-1.5031
92	L	A	0.0000
93	L	A	0.0000
94	K	A	-1.5312
95	R	A	-1.3357
96	L	A	0.0000
97	Y	A	-0.1215
98	K	A	-1.3212
99	L	A	0.0000
100	D	A	-1.4871
101	V	A	0.0000
102	H	A	-1.2232
103	L	A	0.0000
104	I	A	0.0000
105	G	A	0.0000
106	G	A	0.0000
107	A	A	0.0000
108	L	A	0.0000
109	Y	A	0.0000
110	S	A	0.0000
111	Y	A	-0.2795
112	W	A	-0.1145
113	P	A	-0.1959
114	I	A	-0.1613
115	D	A	-0.8088
116	Y	A	-0.5444
117	T	A	-0.9325
118	K	A	-1.8356
119	T	A	-1.0561
120	I	A	-0.9540
121	D	A	-1.8857
122	K	A	-1.7539
123	K	A	-2.6194
124	G	A	-1.9835
125	D	A	0.0000
126	W	A	-1.9662
127	E	A	-2.9912
128	R	A	-2.2106
129	S	A	0.0000
130	V	A	0.0000
131	E	A	-3.1673
132	S	A	0.0000
133	V	A	0.0000
134	R	A	-3.0524
135	E	A	-3.1457
136	V	A	0.0000
137	A	A	0.0000
138	K	A	-2.8388
139	V	A	-1.7736
140	A	A	0.0000
141	E	A	-2.0569
142	A	A	-0.8799
143	C	A	0.0000
144	G	A	-1.1390
145	V	A	0.0000
146	D	A	-1.4233
147	F	A	0.0000
148	C	A	0.0000
149	L	A	0.0000
150	E	A	-0.2433
151	V	A	0.0000
152	L	A	0.0000
153	N	A	0.0000
154	R	A	0.0000
155	F	A	0.2914
156	E	A	0.0000
157	N	A	0.0000
158	Y	A	0.0000
159	L	A	0.0000
160	I	A	0.0000
161	N	A	0.0000
162	T	A	-0.6762
163	A	A	0.0000
164	Q	A	-1.4955
165	E	A	-1.1447
166	G	A	0.0000
167	V	A	0.0000
168	D	A	-1.9792
169	F	A	0.0000
170	V	A	0.0000
171	K	A	-3.1838
172	Q	A	-3.1320
173	V	A	0.0000
174	D	A	-3.3051
175	H	A	-2.9720
176	N	A	-2.4728
177	N	A	-1.9573
178	V	A	0.0000
179	K	A	-0.8963
180	V	A	0.0000
181	M	A	0.0000
182	L	A	0.0000
183	D	A	0.0000
184	T	A	0.0000
185	F	A	0.0000
186	H	A	0.0000
187	M	A	0.0000
188	N	A	0.0000
189	I	A	0.0000
190	E	A	0.0000
191	E	A	0.0000
192	D	A	-1.3505
193	S	A	-1.0044
194	I	A	0.0000
195	G	A	-1.1160
196	G	A	-1.4465
197	A	A	0.0000
198	I	A	0.0000
199	R	A	-2.3584
200	T	A	-1.1632
201	A	A	0.0000
202	G	A	-0.9123
203	S	A	-0.2786
204	Y	A	-0.2540
205	L	A	0.0000
206	G	A	-0.4101
207	H	A	0.0000
208	L	A	0.0000
209	H	A	0.0000
210	T	A	0.0000
211	G	A	0.0000
212	E	A	0.0000
213	C	A	0.0000
214	N	A	0.0000
215	R	A	0.0000
216	K	A	-0.4548
217	V	A	0.0000
218	P	A	0.0000
219	G	A	0.0000
220	R	A	-0.4532
221	G	A	0.0000
222	R	A	-0.5993
223	I	A	0.0000
224	P	A	-0.2017
225	W	A	0.0000
226	V	A	-0.0228
227	E	A	-0.4601
228	I	A	0.0000
229	G	A	0.0000
230	E	A	-1.3990
231	A	A	0.0000
232	L	A	0.0000
233	A	A	-2.0244
234	D	A	-2.4307
235	I	A	-1.4182
236	G	A	-1.6053
237	Y	A	-0.8933
238	N	A	-1.4967
239	G	A	-0.9952
240	S	A	0.0000
241	V	A	0.0000
242	V	A	0.0000
243	M	A	0.0000
244	E	A	-0.2530
245	P	A	0.0000
246	F	A	0.0000
247	V	A	0.0000
248	R	A	-0.9634
249	M	A	-0.4474
250	G	A	-0.9028
251	G	A	-1.1227
252	T	A	-1.0749
253	V	A	0.0000
254	G	A	0.0000
255	S	A	-0.4658
256	N	A	-0.4290
257	I	A	-0.0767
258	K	A	-0.1749
259	V	A	0.0000
260	W	A	0.0000
261	R	A	-0.8662
262	D	A	-1.4627
263	I	A	-0.8884
264	S	A	-1.4519
265	N	A	-2.2154
266	G	A	-1.9019
267	A	A	0.0000
268	D	A	-2.9029
269	E	A	-2.8105
270	K	A	-3.0539
271	M	A	-2.3842
272	L	A	0.0000
273	D	A	0.0000
274	R	A	-2.6515
275	E	A	-1.8556
276	A	A	0.0000
277	Q	A	-1.9833
278	A	A	-1.8322
279	A	A	0.0000
280	L	A	0.0000
281	D	A	-2.4660
282	F	A	0.0000
283	S	A	0.0000
284	R	A	-1.3388
285	Y	A	0.0000
286	V	A	0.0000
287	L	A	0.0000
288	E	A	-1.1444
289	C	A	-0.9539
290	H	A	-1.7414
291	K	A	-2.6559
292	H	A	-2.2417
293	S	A	-1.4204
1	M	B	-1.1117
2	K	B	-1.5723
3	H	B	0.0000
4	G	B	0.0000
5	I	B	0.0000
6	Y	B	0.0000
7	Y	B	0.0000
8	A	B	0.0000
9	Y	B	0.0000
10	W	B	-0.8080
11	E	B	-1.4478
12	Q	B	-1.7999
13	E	B	-2.2051
14	W	B	-1.4672
15	E	B	-2.5839
16	A	B	-1.9211
17	D	B	-1.9664
18	Y	B	0.0000
19	K	B	-1.3616
20	Y	B	-0.2020
21	Y	B	0.0000
22	I	B	0.0000
23	E	B	-2.1840
24	K	B	0.0000
25	V	B	0.0000
26	A	B	-1.7469
27	K	B	-2.3080
28	L	B	-1.7200
29	G	B	-1.0943
30	F	B	0.0000
31	D	B	-0.9747
32	I	B	0.0000
33	L	B	0.0000
34	E	B	0.0000
35	I	B	0.0000
36	A	B	-0.3172
37	A	B	0.0000
38	S	B	-0.2262
39	P	B	0.1926
40	L	B	0.0000
41	P	B	0.6063
42	F	B	1.6972
43	Y	B	0.7157
44	S	B	-0.1381
45	D	B	-1.0391
46	I	B	0.1793
47	Q	B	-0.9503
48	I	B	0.0000
49	N	B	-1.8425
50	E	B	-2.3767
51	L	B	0.0000
52	K	B	-1.7769
53	A	B	-1.7637
54	C	B	-1.5585
55	A	B	0.0000
56	H	B	-1.8734
57	G	B	-1.5056
58	N	B	-1.9302
59	G	B	-1.4392
60	I	B	0.0000
61	T	B	-0.9472
62	L	B	0.0000
63	T	B	0.0000
64	V	B	0.0000
65	G	B	0.0000
66	H	B	0.0000
67	G	B	-0.4602
68	P	B	0.0000
69	S	B	-0.7518
70	A	B	-0.8525
71	E	B	-2.4940
72	Q	B	-1.5129
73	N	B	0.0000
74	L	B	0.0000
75	S	B	0.0000
76	S	B	0.0000
77	P	B	-1.2510
78	D	B	-2.1187
79	P	B	-2.2029
80	D	B	-3.2542
81	I	B	-2.4777
82	R	B	-2.6885
83	K	B	-3.3967
84	N	B	-2.8324
85	A	B	0.0000
86	K	B	-1.9894
87	A	B	-1.2378
88	F	B	-1.1361
89	Y	B	0.0000
90	T	B	-1.4322
91	D	B	-1.7226
92	L	B	0.0000
93	L	B	0.0000
94	K	B	-1.5821
95	R	B	-1.3218
96	L	B	0.0000
97	Y	B	-0.0969
98	K	B	-1.1078
99	L	B	0.0000
100	D	B	-1.4423
101	V	B	0.0000
102	H	B	-1.2758
103	L	B	0.0000
104	I	B	0.0000
105	G	B	0.0000
106	G	B	0.0000
107	A	B	0.0000
108	L	B	0.0000
109	Y	B	0.0000
110	S	B	0.0000
111	Y	B	-0.2954
112	W	B	-0.1242
113	P	B	-0.1975
114	I	B	-0.1725
115	D	B	-0.8141
116	Y	B	-0.5517
117	T	B	-0.9298
118	K	B	-1.8436
119	T	B	-1.0792
120	I	B	-1.0024
121	D	B	-2.0066
122	K	B	-1.8584
123	K	B	-2.7108
124	G	B	-2.0789
125	D	B	0.0000
126	W	B	0.0000
127	E	B	-3.0757
128	R	B	-2.2585
129	S	B	0.0000
130	V	B	0.0000
131	E	B	-3.1847
132	S	B	-2.4521
133	V	B	0.0000
134	R	B	-2.9895
135	E	B	-3.1046
136	V	B	0.0000
137	A	B	0.0000
138	K	B	-2.8376
139	V	B	-1.7750
140	A	B	0.0000
141	E	B	-2.2074
142	A	B	-0.9252
143	C	B	0.0000
144	G	B	-1.2201
145	V	B	0.0000
146	D	B	-1.5886
147	F	B	0.0000
148	C	B	0.0000
149	L	B	0.0000
150	E	B	-0.2288
151	V	B	0.0000
152	L	B	0.0000
153	N	B	0.0000
154	R	B	0.0000
155	F	B	0.2757
156	E	B	0.0000
157	N	B	0.0000
158	Y	B	0.0000
159	L	B	0.0000
160	I	B	0.0000
161	N	B	0.0000
162	T	B	-0.6432
163	A	B	0.0000
164	Q	B	-1.3404
165	E	B	-1.1667
166	G	B	0.0000
167	V	B	0.0000
168	D	B	-2.0264
169	F	B	0.0000
170	V	B	0.0000
171	K	B	-3.1915
172	Q	B	-3.1745
173	V	B	0.0000
174	D	B	-3.2859
175	H	B	-2.9268
176	N	B	-2.4858
177	N	B	-2.0091
178	V	B	0.0000
179	K	B	-0.8670
180	V	B	0.0000
181	M	B	0.0000
182	L	B	0.0000
183	D	B	0.0000
184	T	B	0.0000
185	F	B	0.0000
186	H	B	0.0000
187	M	B	0.0000
188	N	B	0.0000
189	I	B	0.0000
190	E	B	0.0000
191	E	B	0.0000
192	D	B	-0.9521
193	S	B	-0.6559
194	I	B	0.0000
195	G	B	0.0000
196	G	B	-0.8005
197	A	B	0.0000
198	I	B	0.0000
199	R	B	-0.7287
200	T	B	-0.4880
201	A	B	0.0000
202	G	B	-0.3336
203	S	B	-0.1091
204	Y	B	-0.1474
205	L	B	0.0000
206	G	B	-0.4522
207	H	B	0.0000
208	L	B	0.0000
209	H	B	0.0000
210	T	B	0.0000
211	G	B	0.0000
212	E	B	0.0000
213	C	B	0.0000
214	N	B	0.0000
215	R	B	0.0000
216	K	B	-0.5261
217	V	B	0.0000
218	P	B	0.0000
219	G	B	0.0000
220	R	B	-0.5499
221	G	B	-0.7128
222	R	B	-0.6971
223	I	B	0.0000
224	P	B	-0.2068
225	W	B	0.0000
226	V	B	-0.0556
227	E	B	-0.4357
228	I	B	0.0000
229	G	B	0.0000
230	E	B	-1.0824
231	A	B	0.0000
232	L	B	0.0000
233	A	B	-1.6243
234	D	B	-1.6229
235	I	B	-0.7754
236	G	B	-1.3322
237	Y	B	0.0000
238	N	B	-1.5838
239	G	B	-1.0758
240	S	B	0.0000
241	V	B	0.0000
242	V	B	0.0000
243	M	B	0.0000
244	E	B	-0.2451
245	P	B	0.0000
246	F	B	0.0000
247	V	B	0.0000
248	R	B	-1.1082
249	M	B	-0.5891
250	G	B	-0.9565
251	G	B	-1.1424
252	T	B	-1.0600
253	V	B	0.0000
254	G	B	0.0000
255	S	B	-0.4367
256	N	B	-0.3639
257	I	B	-0.0642
258	K	B	-0.1481
259	V	B	0.0000
260	W	B	0.0000
261	R	B	-0.8857
262	D	B	-1.4851
263	I	B	-0.9104
264	S	B	0.0000
265	N	B	-2.1346
266	G	B	-1.6978
267	A	B	0.0000
268	D	B	-2.4803
269	E	B	-2.7904
270	K	B	-3.0399
271	M	B	-2.2989
272	L	B	0.0000
273	D	B	-2.4326
274	R	B	-2.7579
275	E	B	-1.8776
276	A	B	0.0000
277	Q	B	-1.8941
278	A	B	-1.5466
279	A	B	0.0000
280	L	B	0.0000
281	D	B	-1.6944
282	F	B	0.0000
283	S	B	0.0000
284	R	B	-1.0893
285	Y	B	0.0000
286	V	B	0.0000
287	L	B	0.0000
288	E	B	-1.1505
289	C	B	-0.9772
290	H	B	-1.7576
291	K	B	-2.6211
292	H	B	-2.2622
293	S	B	-1.4632
1	M	C	-1.0229
2	K	C	-1.5414
3	H	C	0.0000
4	G	C	0.0000
5	I	C	0.0000
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