Project name: iDab-UBOX

Chain sequence(s)	A: MAEVQLLESGGGLVQPGGSLRLSCAASGFTFSTFSMNWVRQAPGKGLEWVSYISRTSKTIYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCARGRFFDYWGQGTLVTVSSLEGGGGSAAARLNFGDDIPSALRIAKKKRWNSIEERRIHQESELHSYLSRLIAAERERELEECQRNHEGDEDDSHVRAQQACIEAKHDKYMADMDELFSQVDEKRKKRDIPDYLCGKISFELMREPCITPSGITYDRKDIEEHLQRVGHFDPVTRSPLTQEQLIPNLAMKEVIDAFISENGWVEDY
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                                          (00:07:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:55)

• Minimal score value: -4.8107
• Maximal score value: 1.5262
• Average score: -1.0991
• Total score value: -333.0407

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	0.6494
2	A	A	-0.3806
3	E	A	-1.6263
4	V	A	-0.6572
5	Q	A	-0.8271
6	L	A	0.0000
7	L	A	0.7026
8	E	A	0.0000
9	S	A	-0.4436
10	G	A	-0.7789
11	G	A	-0.3328
12	G	A	0.3116
13	L	A	1.2820
14	V	A	0.0000
15	Q	A	-1.4414
16	P	A	-1.6053
17	G	A	-1.5095
18	G	A	-1.0024
19	S	A	-1.3588
20	L	A	-1.1125
21	R	A	-2.2793
22	L	A	0.0000
23	S	A	-0.5390
24	C	A	0.0000
25	A	A	-0.1576
26	A	A	-0.2182
27	S	A	-0.5253
28	G	A	-0.5885
29	F	A	-0.1997
30	T	A	-0.6904
31	F	A	0.0000
32	S	A	-1.1756
33	T	A	-0.5126
34	F	A	-0.3676
35	S	A	0.0000
36	M	A	0.0000
37	N	A	0.0000
38	W	A	0.0000
39	V	A	0.0000
40	R	A	0.0000
41	Q	A	-0.7155
42	A	A	-1.2031
43	P	A	-1.0792
44	G	A	-1.6253
45	K	A	-2.0939
46	G	A	-0.9586
47	L	A	0.4810
48	E	A	-0.2192
49	W	A	0.1887
50	V	A	0.0000
51	S	A	0.0000
52	Y	A	0.0000
53	I	A	0.0000
54	S	A	-1.1866
55	R	A	-2.1716
56	T	A	-1.5011
57	S	A	-1.5182
58	K	A	-1.9240
59	T	A	-0.4938
60	I	A	0.8275
61	Y	A	1.3451
62	Y	A	-0.0406
63	A	A	-1.0368
64	D	A	-2.2862
65	S	A	-1.7337
66	V	A	0.0000
67	K	A	-2.4163
68	G	A	-1.7331
69	R	A	-1.5307
70	F	A	0.0000
71	T	A	-0.7296
72	I	A	0.0000
73	S	A	-0.4911
74	R	A	-1.4446
75	D	A	-1.9883
76	N	A	-2.6091
77	S	A	-1.9472
78	K	A	-2.5244
79	N	A	-1.8267
80	T	A	0.0000
81	L	A	0.0000
82	Y	A	-0.7460
83	L	A	0.0000
84	Q	A	-1.6377
85	M	A	0.0000
86	N	A	-1.4341
87	S	A	-1.2722
88	L	A	0.0000
89	R	A	-2.7686
90	A	A	-1.9652
91	E	A	-2.4147
92	D	A	0.0000
93	T	A	-0.7799
94	A	A	0.0000
95	V	A	0.0000
96	Y	A	0.0000
97	Y	A	0.3137
98	C	A	0.0000
99	A	A	0.0000
100	R	A	0.0279
101	G	A	-0.4771
102	R	A	-0.9657
103	F	A	0.8988
104	F	A	0.4631
105	D	A	-0.5884
106	Y	A	0.4767
107	W	A	0.4025
108	G	A	0.0146
109	Q	A	-0.9062
110	G	A	0.0000
111	T	A	-0.0704
112	L	A	0.5736
113	V	A	0.0000
114	T	A	-0.0025
115	V	A	0.0000
116	S	A	-0.6212
117	S	A	-0.3369
118	L	A	0.2756
119	E	A	-1.7015
120	G	A	-1.3442
121	G	A	-1.2806
122	G	A	-1.2703
123	G	A	-0.9268
124	S	A	-0.7941
125	A	A	-0.5561
126	A	A	-0.2807
127	A	A	-0.5445
128	R	A	-1.3881
129	L	A	-0.0574
130	N	A	-1.4616
131	F	A	-0.6194
132	G	A	-1.2812
133	D	A	-1.5072
134	D	A	-1.0344
135	I	A	0.4752
136	P	A	0.1281
137	S	A	0.0637
138	A	A	0.7428
139	L	A	1.1064
140	R	A	0.0014
141	I	A	0.6638
142	A	A	-0.6716
143	K	A	-1.8799
144	K	A	-1.9862
145	K	A	-2.8731
146	R	A	-2.8671
147	W	A	-2.0666
148	N	A	-3.0251
149	S	A	-2.1758
150	I	A	-0.5853
151	E	A	0.0000
152	E	A	-2.8268
153	R	A	-3.1363
154	R	A	-2.6868
155	I	A	-1.6605
156	H	A	-2.9455
157	Q	A	-3.2583
158	E	A	-1.8997
159	S	A	-1.7324
160	E	A	-2.1046
161	L	A	-0.6198
162	H	A	-0.8787
163	S	A	-0.4987
164	Y	A	0.6600
165	L	A	0.6567
166	S	A	-0.1202
167	R	A	-1.0072
168	L	A	-0.0556
169	I	A	-0.5673
170	A	A	-1.6502
171	A	A	-1.9245
172	E	A	-2.7374
173	R	A	-3.7604
174	E	A	-4.1056
175	R	A	-4.4795
176	E	A	-3.9102
177	L	A	-3.7380
178	E	A	-4.7725
179	E	A	-4.8107
180	C	A	0.0000
181	Q	A	-4.3002
182	R	A	-4.6715
183	N	A	-4.0610
184	H	A	-4.2532
185	E	A	-4.0725
186	G	A	-3.5304
187	D	A	-4.4037
188	E	A	-4.0394
189	D	A	-3.6960
190	D	A	-3.9544
191	S	A	-2.8618
192	H	A	-3.0471
193	V	A	-3.2614
194	R	A	-2.9473
195	A	A	-1.7525
196	Q	A	-1.5425
197	Q	A	-1.9863
198	A	A	-0.9848
199	C	A	-0.4916
200	I	A	0.0000
201	E	A	-2.3146
202	A	A	-1.6773
203	K	A	-1.7079
204	H	A	0.0000
205	D	A	-2.8964
206	K	A	-2.9244
207	Y	A	-1.3805
208	M	A	-1.3226
209	A	A	-2.1221
210	D	A	-2.6354
211	M	A	0.0000
212	D	A	-2.2559
213	E	A	-2.4702
214	L	A	-0.4999
215	F	A	-1.1885
216	S	A	-2.1565
217	Q	A	-2.3649
218	V	A	-1.9891
219	D	A	-3.1585
220	E	A	-4.4093
221	K	A	-4.3575
222	R	A	-3.7523
223	K	A	-4.4915
224	K	A	-4.5519
225	R	A	-3.4930
226	D	A	-2.9932
227	I	A	-1.2662
228	P	A	-1.0880
229	D	A	-1.4861
230	Y	A	0.4927
231	L	A	0.0000
232	C	A	0.0000
233	G	A	0.0000
234	K	A	-0.7144
235	I	A	0.3034
236	S	A	-0.0226
237	F	A	0.7101
238	E	A	-1.0959
239	L	A	-0.7019
240	M	A	0.0000
241	R	A	-2.1925
242	E	A	-1.8602
243	P	A	0.0000
244	C	A	0.0000
245	I	A	1.0951
246	T	A	0.0000
247	P	A	-0.1050
248	S	A	-0.2488
249	G	A	-0.2424
250	I	A	0.3314
251	T	A	0.2016
252	Y	A	0.0000
253	D	A	0.0000
254	R	A	-1.8961
255	K	A	-2.7590
256	D	A	-2.1499
257	I	A	0.0000
258	E	A	-2.7141
259	E	A	-2.9074
260	H	A	-1.7597
261	L	A	0.0000
262	Q	A	-2.6104
263	R	A	-2.1630
264	V	A	0.0607
265	G	A	-0.7274
266	H	A	-1.6052
267	F	A	-0.6301
268	D	A	0.0000
269	P	A	0.2457
270	V	A	1.0933
271	T	A	-0.1198
272	R	A	-1.5262
273	S	A	-0.9517
274	P	A	-1.0216
275	L	A	0.0000
276	T	A	-1.8517
277	Q	A	-2.5462
278	E	A	-2.3135
279	Q	A	-1.2959
280	L	A	0.0000
281	I	A	1.5262
282	P	A	0.8948
283	N	A	0.6586
284	L	A	1.1061
285	A	A	0.0904
286	M	A	-0.1511
287	K	A	-1.2693
288	E	A	-1.5959
289	V	A	-0.2263
290	I	A	0.0000
291	D	A	-1.9747
292	A	A	-1.1606
293	F	A	-0.8117
294	I	A	-0.8644
295	S	A	-1.1875
296	E	A	-2.0106
297	N	A	-1.1309
298	G	A	-1.0186
299	W	A	-0.6723
300	V	A	0.0000
301	E	A	0.0000
302	D	A	-0.3070
303	Y	A	0.7532