Project name: BBN-8subset-2ndCassette

Chain sequence(s)	A: MDAMKRGLCCVLLLCGAVFVSPSQEIHARSACGSLSPASQTPPPSPPPPLVPPVVLGSPKPEEIPAAWIPSGTTILNCFDERALVFTSRPVSVAETIFIKVTRSEFQSEKSKISKFHFLVANSQSKMKSPRGRRGGDVYTVAGSSGLSQVPSRCAARGMSLWDQRGAYEVARASLLSKDRRKCTQHNRLREFFCPEHGECICHIRNLVFSIDLGPFSFPFYLQRIIRLSYPYDVPDYA
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:04)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:06)

• Minimal score value: -4.2284
• Maximal score value: 4.2411
• Average score: 0.0384
• Total score value: 9.1396

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	0.1686
2	D	A	-1.8671
3	A	A	-1.0865
4	M	A	-0.4660
5	K	A	-2.0235
6	R	A	-2.0799
7	G	A	-0.3686
8	L	A	1.3476
9	C	A	2.0119
10	C	A	2.6570
11	V	A	3.6733
12	L	A	4.1226
13	L	A	4.2411
14	L	A	4.0317
15	C	A	3.4337
16	G	A	2.7333
17	A	A	2.8953
18	V	A	3.7082
19	F	A	3.5702
20	V	A	2.9445
21	S	A	1.1241
22	P	A	-0.3353
23	S	A	-0.9776
24	Q	A	-1.8732
25	E	A	-1.7716
26	I	A	0.1309
27	H	A	-1.0985
28	A	A	-1.0575
29	R	A	-1.8707
30	S	A	-1.0240
31	A	A	-0.2290
32	C	A	0.2545
33	G	A	0.1287
34	S	A	0.4336
35	L	A	1.1810
36	S	A	0.3351
37	P	A	-0.1614
38	A	A	-0.5337
39	S	A	-0.8904
40	Q	A	-1.4471
41	T	A	-0.9161
42	P	A	-0.8464
43	P	A	-0.7446
44	P	A	-0.6423
45	S	A	-0.6530
46	P	A	-0.6633
47	P	A	-0.4404
48	P	A	0.0300
49	P	A	0.7297
50	L	A	2.0861
51	V	A	2.4908
52	P	A	1.5024
53	P	A	1.7654
54	V	A	3.0775
55	V	A	3.1342
56	L	A	2.5405
57	G	A	0.6343
58	S	A	-0.3595
59	P	A	-1.5623
60	K	A	-2.7695
61	P	A	-2.2194
62	E	A	-3.0403
63	E	A	-2.8037
64	I	A	-0.4409
65	P	A	0.1086
66	A	A	0.4298
67	A	A	0.9290
68	W	A	1.6824
69	I	A	1.4250
70	P	A	0.1639
71	S	A	-0.2394
72	G	A	-0.6354
73	T	A	0.2837
74	T	A	1.0610
75	I	A	2.7229
76	L	A	2.7846
77	N	A	0.8154
78	C	A	0.7804
79	F	A	0.5419
80	D	A	-2.1259
81	E	A	-2.8150
82	R	A	-2.4077
83	A	A	-0.0127
84	L	A	2.5334
85	V	A	3.6017
86	F	A	3.3683
87	T	A	1.1850
88	S	A	-0.4226
89	R	A	-1.5106
90	P	A	-0.2679
91	V	A	1.5426
92	S	A	1.0279
93	V	A	1.7425
94	A	A	0.4349
95	E	A	-0.8843
96	T	A	0.9124
97	I	A	2.7498
98	F	A	3.9733
99	I	A	3.7450
100	K	A	1.1797
101	V	A	1.6979
102	T	A	-0.7553
103	R	A	-2.0488
104	S	A	-1.4144
105	E	A	-1.8065
106	F	A	-0.1536
107	Q	A	-1.5252
108	S	A	-1.8076
109	E	A	-3.0238
110	K	A	-3.0054
111	S	A	-1.9541
112	K	A	-1.5883
113	I	A	0.6901
114	S	A	-0.1685
115	K	A	-0.5882
116	F	A	1.5306
117	H	A	1.0447
118	F	A	3.0305
119	L	A	3.1731
120	V	A	2.5846
121	A	A	0.7716
122	N	A	-0.9750
123	S	A	-1.4118
124	Q	A	-2.0021
125	S	A	-1.7912
126	K	A	-2.0392
127	M	A	-0.8760
128	K	A	-1.8078
129	S	A	-1.5652
130	P	A	-1.6118
131	R	A	-2.6225
132	G	A	-2.7975
133	R	A	-3.4325
134	R	A	-3.1692
135	G	A	-2.2301
136	G	A	-1.6496
137	D	A	-0.9708
138	V	A	1.5608
139	Y	A	2.1714
140	T	A	1.6769
141	V	A	2.1568
142	A	A	0.7482
143	G	A	-0.2922
144	S	A	-0.4842
145	S	A	-0.2992
146	G	A	-0.0884
147	L	A	1.0589
148	S	A	0.2493
149	Q	A	-0.1926
150	V	A	0.9232
151	P	A	-0.1722
152	S	A	-0.7327
153	R	A	-1.4097
154	C	A	-0.4932
155	A	A	-0.5543
156	A	A	-0.8247
157	R	A	-1.7077
158	G	A	-0.7069
159	M	A	0.2105
160	S	A	0.3806
161	L	A	0.9409
162	W	A	0.2010
163	D	A	-1.6545
164	Q	A	-1.9761
165	R	A	-2.2437
166	G	A	-1.6254
167	A	A	-0.8920
168	Y	A	-0.6317
169	E	A	-1.2718
170	V	A	0.8005
171	A	A	0.6201
172	R	A	-0.3107
173	A	A	0.3780
174	S	A	0.4496
175	L	A	1.0348
176	L	A	0.6894
177	S	A	-0.9495
178	K	A	-2.2727
179	D	A	-2.9367
180	R	A	-3.9522
181	R	A	-4.2284
182	K	A	-3.5523
183	C	A	-2.0471
184	T	A	-1.6403
185	Q	A	-2.3195
186	H	A	-1.8896
187	N	A	-3.3005
188	R	A	-3.3078
189	L	A	-1.6210
190	R	A	-2.6809
191	E	A	-1.7047
192	F	A	1.0380
193	F	A	0.5663
194	C	A	-0.4413
195	P	A	-1.2057
196	E	A	-2.5416
197	H	A	-2.3713
198	G	A	-1.6836
199	E	A	-1.0601
200	C	A	0.0000
201	I	A	2.2327
202	C	A	1.0681
203	H	A	-0.5937
204	I	A	0.4865
205	R	A	-1.2641
206	N	A	-0.5903
207	L	A	2.0796
208	V	A	3.5961
209	F	A	3.5339
210	S	A	2.4394
211	I	A	1.6516
212	D	A	-0.6056
213	L	A	1.4207
214	G	A	0.3302
215	P	A	0.8100
216	F	A	2.3915
217	S	A	2.1176
218	F	A	3.4091
219	P	A	2.0505
220	F	A	2.5591
221	Y	A	2.3156
222	L	A	1.3065
223	Q	A	-0.3987
224	R	A	-0.7795
225	I	A	1.2102
226	I	A	1.4150
227	R	A	-0.5298
228	L	A	1.1337
229	S	A	1.2605
230	Y	A	1.6442
231	P	A	0.7903
232	Y	A	1.1337
233	D	A	-0.4447
234	V	A	0.8380
235	P	A	-0.2215
236	D	A	-1.0429
237	Y	A	0.6436
238	A	A	0.1688