Project name: BBBN-2ndCassette-v2

Chain sequence(s)	A: MDAMKRGLCCVLLLCGAVFVSPSQEIHARRNLVFSIDLGPFSFPFYLQRIIRLSSACGSLSPASQTPPPSPPPPLVPPVVLGSPKPEEIPAAWIPSGTTILNCFPRGRRGGDVYTVAGSSGLSQVPSRCSPSVCLVLNWEELCNNGSEILAYNILLDAAPVDTTAFHHGSLLQRLRALSAARGMSLWDQRGAYEVARASLLSKDPTPNTAILQSSLIMGEQNLQWILNGEFQSEKSKISKFHFLVANSQSKMKSYPYDVPDYA
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:45)

• Minimal score value: -3.6817
• Maximal score value: 3.8043
• Average score: -0.1954
• Total score value: -51.3864

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	-0.0227
2	D	A	-1.9361
3	A	A	-1.1101
4	M	A	-0.4408
5	K	A	-2.0166
6	R	A	-1.9662
7	G	A	-0.4572
8	L	A	1.3047
9	C	A	1.6536
10	C	A	2.1933
11	V	A	3.2762
12	L	A	3.3498
13	L	A	3.8043
14	L	A	3.4899
15	C	A	2.6688
16	G	A	1.8689
17	A	A	2.4922
18	V	A	3.4526
19	F	A	3.5292
20	V	A	3.0150
21	S	A	1.0516
22	P	A	-0.2756
23	S	A	-0.9160
24	Q	A	-1.8411
25	E	A	-1.7322
26	I	A	-0.1453
27	H	A	-1.2115
28	A	A	-1.5524
29	R	A	-3.3059
30	R	A	-3.1484
31	N	A	-1.7996
32	L	A	0.3861
33	V	A	1.8025
34	F	A	1.3940
35	S	A	0.8471
36	I	A	0.5541
37	D	A	-0.6678
38	L	A	1.1458
39	G	A	0.4960
40	P	A	0.7656
41	F	A	2.3139
42	S	A	1.9423
43	F	A	2.9760
44	P	A	2.2690
45	F	A	3.2934
46	Y	A	2.5455
47	L	A	1.8693
48	Q	A	-0.0857
49	R	A	-1.0803
50	I	A	0.6876
51	I	A	0.4880
52	R	A	-0.1384
53	L	A	1.1132
54	S	A	0.1935
55	S	A	-0.0646
56	A	A	0.0652
57	C	A	0.3441
58	G	A	0.1237
59	S	A	0.4248
60	L	A	1.2725
61	S	A	0.3719
62	P	A	-0.2098
63	A	A	-0.3283
64	S	A	-0.8717
65	Q	A	-1.4469
66	T	A	-0.9023
67	P	A	-0.8161
68	P	A	-0.7527
69	P	A	-0.6384
70	S	A	-0.6556
71	P	A	-0.6749
72	P	A	-0.4370
73	P	A	0.0455
74	P	A	0.7345
75	L	A	2.1126
76	V	A	2.3446
77	P	A	1.0881
78	P	A	0.9705
79	V	A	1.4020
80	V	A	1.2708
81	L	A	0.8995
82	G	A	-0.1020
83	S	A	-0.6446
84	P	A	-1.5791
85	K	A	-2.6496
86	P	A	-2.3562
87	E	A	-3.2595
88	E	A	-3.2320
89	I	A	-1.3967
90	P	A	-0.4695
91	A	A	0.0593
92	A	A	0.7014
93	W	A	1.3520
94	I	A	1.2084
95	P	A	0.2999
96	S	A	-0.2685
97	G	A	-0.2604
98	T	A	0.5159
99	T	A	0.7237
100	I	A	1.6582
101	L	A	1.6049
102	N	A	0.7182
103	C	A	0.9088
104	F	A	0.3076
105	P	A	-0.8727
106	R	A	-2.6003
107	G	A	-2.5774
108	R	A	-3.6817
109	R	A	-3.4853
110	G	A	-2.1017
111	G	A	-1.4001
112	D	A	-0.5201
113	V	A	2.0519
114	Y	A	2.3145
115	T	A	2.0028
116	V	A	2.3208
117	A	A	1.1046
118	G	A	0.0445
119	S	A	-0.2268
120	S	A	-0.3278
121	G	A	0.0925
122	L	A	1.2796
123	S	A	0.6820
124	Q	A	0.6592
125	V	A	1.4487
126	P	A	0.2088
127	S	A	-0.3980
128	R	A	-1.5584
129	C	A	-0.7185
130	S	A	-0.4202
131	P	A	-0.1972
132	S	A	0.4457
133	V	A	1.6288
134	C	A	1.4771
135	L	A	1.4521
136	V	A	1.4998
137	L	A	0.0000
138	N	A	-1.2140
139	W	A	-1.3950
140	E	A	-2.8111
141	E	A	-2.7310
142	L	A	-0.2084
143	C	A	-0.4025
144	N	A	-1.7382
145	N	A	-1.9074
146	G	A	-1.6731
147	S	A	-1.6321
148	E	A	-1.5629
149	I	A	0.0201
150	L	A	1.1491
151	A	A	0.7667
152	Y	A	0.9358
153	N	A	0.1514
154	I	A	0.5181
155	L	A	0.5389
156	L	A	0.6295
157	D	A	-0.9429
158	A	A	-0.0345
159	A	A	-0.3742
160	P	A	-0.0711
161	V	A	0.5196
162	D	A	-1.0709
163	T	A	-0.5822
164	T	A	-0.6818
165	A	A	-0.8137
166	F	A	-0.5371
167	H	A	-1.3683
168	H	A	-1.4913
169	G	A	-0.6446
170	S	A	0.2142
171	L	A	1.3584
172	L	A	1.0737
173	Q	A	-0.9681
174	R	A	-0.8270
175	L	A	-0.0146
176	R	A	-1.4265
177	A	A	-1.3277
178	L	A	-0.9477
179	S	A	0.0000
180	A	A	-0.8401
181	A	A	-1.1752
182	R	A	-1.7287
183	G	A	-0.8927
184	M	A	0.0324
185	S	A	0.1221
186	L	A	0.4130
187	W	A	-0.0807
188	D	A	-2.1840
189	Q	A	-2.6972
190	R	A	-2.8159
191	G	A	-1.7148
192	A	A	-0.7897
193	Y	A	0.4040
194	E	A	-0.5835
195	V	A	0.7911
196	A	A	-0.2511
197	R	A	-1.4031
198	A	A	-0.1819
199	S	A	0.3781
200	L	A	1.6225
201	L	A	1.3809
202	S	A	-0.3093
203	K	A	-2.0590
204	D	A	-2.5485
205	P	A	-1.6005
206	T	A	-1.4878
207	P	A	-1.8695
208	N	A	-1.1111
209	T	A	-0.8507
210	A	A	-0.2846
211	I	A	-0.4932
212	L	A	0.0000
213	Q	A	-1.2754
214	S	A	-0.2624
215	S	A	0.3894
216	L	A	1.6577
217	I	A	1.4539
218	M	A	0.6389
219	G	A	-1.2359
220	E	A	-2.4754
221	Q	A	-2.4252
222	N	A	-1.6637
223	L	A	0.7946
224	Q	A	0.7691
225	W	A	1.7810
226	I	A	1.1119
227	L	A	-0.0584
228	N	A	-1.4812
229	G	A	-1.4376
230	E	A	-2.1271
231	F	A	-1.1569
232	Q	A	-2.3009
233	S	A	-2.6751
234	E	A	-3.2279
235	K	A	-3.1845
236	S	A	-2.2551
237	K	A	-2.3083
238	I	A	-0.4391
239	S	A	-1.0577
240	K	A	-1.6338
241	F	A	0.0622
242	H	A	-0.2153
243	F	A	0.7578
244	L	A	0.6822
245	V	A	0.3145
246	A	A	-0.7426
247	N	A	-2.2300
248	S	A	-1.9285
249	Q	A	-2.2506
250	S	A	-2.0442
251	K	A	-2.5975
252	M	A	-1.3650
253	K	A	-1.5344
254	S	A	-0.1513
255	Y	A	1.0611
256	P	A	0.1722
257	Y	A	0.4920
258	D	A	-1.4208
259	V	A	-0.3490
260	P	A	-0.6410
261	D	A	-1.2625
262	Y	A	0.5256
263	A	A	0.1744