Project name: Cubi-3

Chain sequence(s)	A: FQSEEQQQTEDELRELEELNVPGEIVESLSSSEESITRINKFQSEEQQQTEDELRELEELNVPGEIVESLSSSEESITRINKFQSEEQQQTEDELRELEELNVPGEIVESLSSSEESITRINKFQSEEQQQTEDELRELEELNVPGEIVESLSSSEESITRINKFQSEEQQQTEDELRELEELNVPGEIVESLSSSEESITRINK
Selected Chain(s)	A
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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:10)

• Minimal score value: -5.0993
• Maximal score value: 0.7934
• Average score: -1.9918
• Total score value: -408.319

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	F	A	0.4287
2	Q	A	-1.7873
3	S	A	-2.4454
4	E	A	-3.8159
5	E	A	-4.2861
6	Q	A	-4.4871
7	Q	A	-4.9853
8	Q	A	-4.8149
9	T	A	-4.5211
10	E	A	-5.0993
11	D	A	-5.0845
12	E	A	-4.1511
13	L	A	-3.5078
14	R	A	-4.7256
15	E	A	-4.0755
16	L	A	-2.6234
17	E	A	-3.7718
18	E	A	-3.2291
19	L	A	-0.8644
20	N	A	-1.7024
21	V	A	-0.8077
22	P	A	-0.9240
23	G	A	-1.6954
24	E	A	-1.2938
25	I	A	-0.7376
26	V	A	-1.5678
27	E	A	-2.2781
28	S	A	-1.3160
29	L	A	-0.6487
30	S	A	-1.4026
31	S	A	-1.2985
32	S	A	-1.2036
33	E	A	-1.4460
34	E	A	-2.2444
35	S	A	0.0000
36	I	A	-0.6117
37	T	A	-1.7295
38	R	A	-1.5627
39	I	A	0.0000
40	N	A	-2.1412
41	K	A	-2.3786
42	F	A	-1.6511
43	Q	A	0.0000
44	S	A	-2.3989
45	E	A	-3.1822
46	E	A	-2.7137
47	Q	A	-2.7624
48	Q	A	-3.1786
49	Q	A	-3.1394
50	T	A	0.0000
51	E	A	-3.5244
52	D	A	-4.1067
53	E	A	-3.4069
54	L	A	-3.1436
55	R	A	-4.5268
56	E	A	-4.2821
57	L	A	0.0000
58	E	A	-3.9743
59	E	A	-3.4432
60	L	A	-1.1887
61	N	A	-1.8896
62	V	A	-1.2757
63	P	A	-1.3624
64	G	A	-2.2018
65	E	A	-2.6256
66	I	A	0.0000
67	V	A	-1.9996
68	E	A	-2.7081
69	S	A	-1.8274
70	L	A	0.0000
71	S	A	-1.6157
72	S	A	-1.4765
73	S	A	0.0000
74	E	A	-1.9451
75	E	A	-2.1592
76	S	A	0.0000
77	I	A	0.0000
78	T	A	-1.6211
79	R	A	-1.7488
80	I	A	0.0000
81	N	A	-2.0097
82	K	A	-2.6277
83	F	A	-1.8829
84	Q	A	-2.1100
85	S	A	-2.6475
86	E	A	-3.4704
87	E	A	0.0000
88	Q	A	-3.1011
89	Q	A	-3.8807
90	Q	A	-3.9815
91	T	A	0.0000
92	E	A	-4.2551
93	D	A	-4.7231
94	E	A	-4.1561
95	L	A	-2.9762
96	R	A	-4.0913
97	E	A	-3.9906
98	L	A	-2.5267
99	E	A	-2.7576
100	E	A	-2.7958
101	L	A	-0.6680
102	N	A	-1.6358
103	V	A	-0.0143
104	P	A	-0.3117
105	G	A	-0.5749
106	E	A	-0.6091
107	I	A	0.7934
108	V	A	0.1697
109	E	A	-1.3671
110	S	A	0.0000
111	L	A	-0.0598
112	S	A	-0.8763
113	S	A	-1.3112
114	S	A	-1.2305
115	E	A	-1.1553
116	E	A	-1.9693
117	S	A	-1.7027
118	I	A	-0.5586
119	T	A	-1.1736
120	R	A	-2.1115
121	I	A	0.0000
122	N	A	-2.6015
123	K	A	-2.8936
124	F	A	-1.8747
125	Q	A	0.0000
126	S	A	-2.5416
127	E	A	-3.2265
128	E	A	0.0000
129	Q	A	-2.7194
130	Q	A	-3.1288
131	Q	A	-3.1298
132	T	A	0.0000
133	E	A	-3.4331
134	D	A	-3.7654
135	E	A	-3.2867
136	L	A	-3.0977
137	R	A	-4.4149
138	E	A	-4.1790
139	L	A	0.0000
140	E	A	-3.9391
141	E	A	-3.4415
142	L	A	-1.1802
143	N	A	-1.8935
144	V	A	-1.2800
145	P	A	-1.3696
146	G	A	-2.2039
147	E	A	-2.6258
148	I	A	0.0000
149	V	A	-2.0172
150	E	A	-2.7418
151	S	A	-1.8692
152	L	A	0.0000
153	S	A	-1.7266
154	S	A	-1.5654
155	S	A	0.0000
156	E	A	-2.1079
157	E	A	-2.3761
158	S	A	0.0000
159	I	A	0.0000
160	T	A	-1.6279
161	R	A	-1.7192
162	I	A	0.0000
163	N	A	-1.9510
164	K	A	-2.4836
165	F	A	-1.6937
166	Q	A	-2.0356
167	S	A	-2.6439
168	E	A	-3.2912
169	E	A	0.0000
170	Q	A	-2.7525
171	Q	A	-3.2691
172	Q	A	-3.1167
173	T	A	0.0000
174	E	A	-3.0758
175	D	A	-3.4871
176	E	A	-3.2599
177	L	A	-2.5083
178	R	A	-3.7108
179	E	A	-3.6832
180	L	A	0.0000
181	E	A	-3.0010
182	E	A	-2.9110
183	L	A	-0.9212
184	N	A	-1.6340
185	V	A	-1.0025
186	P	A	-1.2414
187	G	A	-2.0008
188	E	A	-2.3085
189	I	A	-1.0276
190	V	A	0.0000
191	E	A	-2.3470
192	S	A	-1.0030
193	L	A	-0.9968
194	S	A	-1.6437
195	S	A	-1.2024
196	S	A	-1.1904
197	E	A	-2.1067
198	E	A	-1.9446
199	S	A	-1.2876
200	I	A	-0.4569
201	T	A	-1.3224
202	R	A	-2.0169
203	I	A	0.0288
204	N	A	-1.4970
205	K	A	-2.0770