Project name: 5a290b30da35ab6

Chain sequence(s)	A: AQPKSGFSTDRPLWYPGAKAPEYLDGSLVGDYGFDPFGLGKPAEYLQYDYDGLDQNLAKNLAGDIIGTRTESADVKSTSLQPYSEVFGLQRFRECELIHGRWAMLATLGALTVEGLTGITWQDAGKVELIEGSSYLGQPLPFSMTTLIWIEVLVIGYIEFQRNAELDTEKRLYPGGTFDPLGLASDPEKKPILQLAEIKHARLAMVGFLGFAVQAAVTGKGPLNNWVTHLSDPLHTTILDRFL
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	No
pH calculations	No
alphaCutter usage	No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:03)

• Minimal score value: -2.7426
• Maximal score value: 4.4253
• Average score: 0.2609
• Total score value: 63.3957

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	A	A	-0.8191
2	Q	A	-1.7720
3	P	A	-1.7647
4	K	A	-2.1058
5	S	A	-1.1852
6	G	A	-0.4445
7	F	A	0.4052
8	S	A	-0.3998
9	T	A	-0.8962
10	D	A	-1.7504
11	R	A	-1.0973
12	P	A	-0.3214
13	L	A	0.7658
14	W	A	1.8766
15	Y	A	1.2744
16	P	A	-0.0061
17	G	A	-0.5816
18	A	A	-0.2718
19	K	A	-1.4879
20	A	A	-0.6891
21	P	A	-1.4559
22	E	A	-2.1150
23	Y	A	-1.3641
24	L	A	0.0000
25	D	A	-1.2053
26	G	A	-0.3875
27	S	A	-0.2599
28	L	A	0.2039
29	V	A	0.8074
30	G	A	0.0000
31	D	A	0.4078
32	Y	A	1.0474
33	G	A	0.0000
34	F	A	2.2463
35	D	A	1.3701
36	P	A	1.2411
37	F	A	2.1460
38	G	A	0.9991
39	L	A	1.7703
40	G	A	0.7043
41	K	A	-1.3067
42	P	A	-1.0676
43	A	A	-1.0302
44	E	A	-1.9755
45	Y	A	-0.0825
46	L	A	1.7049
47	Q	A	1.1303
48	Y	A	1.5044
49	D	A	-0.1977
50	Y	A	0.2283
51	D	A	-1.1003
52	G	A	-0.3793
53	L	A	0.3710
54	D	A	-1.1059
55	Q	A	-1.7319
56	N	A	-1.4840
57	L	A	-0.0594
58	A	A	-0.7970
59	K	A	-1.4843
60	N	A	-1.0816
61	L	A	0.4159
62	A	A	-0.4266
63	G	A	-0.5277
64	D	A	-0.4232
65	I	A	2.3140
66	I	A	2.2776
67	G	A	1.2181
68	T	A	0.2958
69	R	A	-1.0539
70	T	A	-1.4134
71	E	A	-1.7063
72	S	A	-1.1659
73	A	A	-1.0514
74	D	A	-2.2485
75	V	A	-1.6546
76	K	A	-2.0591
77	S	A	-0.9010
78	T	A	-0.5840
79	S	A	0.1555
80	L	A	0.8352
81	Q	A	-0.7509
82	P	A	-1.1900
83	Y	A	0.0000
84	S	A	-0.9831
85	E	A	-0.0544
86	V	A	1.4288
87	F	A	1.7256
88	G	A	0.0000
89	L	A	0.8190
90	Q	A	-0.1939
91	R	A	0.2462
92	F	A	1.0066
93	R	A	0.0250
94	E	A	0.0000
95	C	A	0.0135
96	E	A	-0.5695
97	L	A	0.0000
98	I	A	0.0878
99	H	A	-0.6160
100	G	A	0.0000
101	R	A	0.1273
102	W	A	1.3688
103	A	A	0.0000
104	M	A	1.4900
105	L	A	2.3780
106	A	A	1.7207
107	T	A	1.9230
108	L	A	2.2714
109	G	A	1.2191
110	A	A	0.0000
111	L	A	1.2827
112	T	A	1.1156
113	V	A	1.6165
114	E	A	0.0000
115	G	A	0.4558
116	L	A	1.7390
117	T	A	1.1270
118	G	A	0.2009
119	I	A	0.3536
120	T	A	-0.3406
121	W	A	-0.2697
122	Q	A	-1.0897
123	D	A	-1.7713
124	A	A	-0.8165
125	G	A	-0.9801
126	K	A	-1.4826
127	V	A	-0.4602
128	E	A	-0.2193
129	L	A	1.2042
130	I	A	1.2807
131	E	A	-0.8741
132	G	A	-0.1456
133	S	A	0.4441
134	S	A	0.3866
135	Y	A	1.5678
136	L	A	1.9042
137	G	A	0.3105
138	Q	A	-0.4629
139	P	A	-0.2721
140	L	A	0.7152
141	P	A	0.4890
142	F	A	1.2487
143	S	A	1.0848
144	M	A	1.7865
145	T	A	1.3240
146	T	A	1.5686
147	L	A	2.4424
148	I	A	3.2715
149	W	A	3.6127
150	I	A	3.2955
151	E	A	2.1355
152	V	A	4.0141
153	L	A	4.4253
154	V	A	4.1022
155	I	A	3.1991
156	G	A	2.9127
157	Y	A	3.3484
158	I	A	2.8258
159	E	A	1.1190
160	F	A	1.8236
161	Q	A	-0.0620
162	R	A	-0.6864
163	N	A	-0.3162
164	A	A	-0.6036
165	E	A	-1.4038
166	L	A	-0.8263
167	D	A	-1.8121
168	T	A	-1.8175
169	E	A	-2.6678
170	K	A	-2.6094
171	R	A	0.0000
172	L	A	0.0000
173	Y	A	-0.7135
174	P	A	-1.0747
175	G	A	-0.0726
176	G	A	-0.1468
177	T	A	0.5363
178	F	A	1.6478
179	D	A	0.9848
180	P	A	0.8749
181	L	A	1.8542
182	G	A	1.0121
183	L	A	1.2554
184	A	A	-0.1311
185	S	A	-0.8406
186	D	A	-1.9497
187	P	A	-1.9005
188	E	A	-2.7426
189	K	A	-2.0428
190	K	A	-1.1870
191	P	A	-0.0797
192	I	A	1.3683
193	L	A	1.1203
194	Q	A	0.4819
195	L	A	0.6610
196	A	A	0.1756
197	E	A	-0.4150
198	I	A	0.0000
199	K	A	-1.3837
200	H	A	-1.1248
201	A	A	0.0000
202	R	A	-0.3623
203	L	A	1.2499
204	A	A	1.5702
205	M	A	1.6982
206	V	A	2.7788
207	G	A	1.9191
208	F	A	2.4507
209	L	A	2.6680
210	G	A	1.5662
211	F	A	1.3028
212	A	A	1.2427
213	V	A	1.3948
214	Q	A	0.3776
215	A	A	0.0429
216	A	A	0.1861
217	V	A	0.3500
218	T	A	-0.6145
219	G	A	-0.8529
220	K	A	-1.0243
221	G	A	0.0000
222	P	A	0.0000
223	L	A	0.6750
224	N	A	0.0593
225	N	A	0.5318
226	W	A	1.8650
227	V	A	2.3041
228	T	A	0.7528
229	H	A	0.8573
230	L	A	1.9253
231	S	A	0.7109
232	D	A	0.0297
233	P	A	0.3350
234	L	A	0.8544
235	H	A	-0.9713
236	T	A	-0.6619
237	T	A	0.0369
238	I	A	0.9645
239	L	A	1.6446
240	D	A	-0.4294
241	R	A	-0.6407
242	F	A	1.9934
243	L	A	1.9739