Project name: e47647f3cc66dd6

Chain sequence(s)	A: MSQEQPRRPQAGQDPIKYGDVLPVSGDLSQKPITPEDAAMMQSAESRVLGQTQPGGVASVMQSAATRNEQAGIVGHKDVTDVTGDRGVTVTETQVPGRRIITETVGGQVVGQFVEPTPVQVGLTGAVRESALTIGEALEATAHTVGDKPVEQSDASAIQAAEVRATGSNVITPGGLASMAQSAAAFNAECQREEEKIKMGNVLTGATAKLPADKAATRQDAAGVASAEMRNNPDATATPGGVAASVAAAARLNENVGNVM
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.    (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:02)

• Minimal score value: -4.4709
• Maximal score value: 1.806
• Average score: -0.8489
• Total score value: -220.7059

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	M	A	0.4065
2	S	A	-0.9445
3	Q	A	-2.2632
4	E	A	-3.2559
5	Q	A	-3.3342
6	P	A	-2.8683
7	R	A	-3.7092
8	R	A	-3.4212
9	P	A	-2.4625
10	Q	A	-2.4774
11	A	A	-1.6193
12	G	A	-1.8675
13	Q	A	-2.5899
14	D	A	-2.3635
15	P	A	-1.8626
16	I	A	-1.2852
17	K	A	-1.4390
18	Y	A	0.0000
19	G	A	-1.6998
20	D	A	-1.8625
21	V	A	-0.2250
22	L	A	0.0000
23	P	A	-0.3322
24	V	A	0.0000
25	S	A	-1.1871
26	G	A	-1.7046
27	D	A	-2.4840
28	L	A	-1.7857
29	S	A	-1.9012
30	Q	A	-2.3960
31	K	A	-1.8362
32	P	A	-0.8894
33	I	A	0.0000
34	T	A	0.0000
35	P	A	-1.4084
36	E	A	-1.2291
37	D	A	0.0000
38	A	A	0.0000
39	A	A	-0.3074
40	M	A	0.1625
41	M	A	0.0000
42	Q	A	-1.0560
43	S	A	-0.8698
44	A	A	-0.7681
45	E	A	0.0000
46	S	A	-1.6538
47	R	A	-2.1269
48	V	A	-1.0549
49	L	A	-0.9849
50	G	A	-1.5046
51	Q	A	-1.8849
52	T	A	-1.3190
53	Q	A	-0.9389
54	P	A	-0.7316
55	G	A	-0.5865
56	G	A	-0.4101
57	V	A	0.0000
58	A	A	0.0000
59	S	A	-0.3598
60	V	A	0.2850
61	M	A	0.0000
62	Q	A	-0.7773
63	S	A	-0.7332
64	A	A	0.0000
65	A	A	0.0000
66	T	A	-1.8437
67	R	A	-2.6794
68	N	A	0.0000
69	E	A	-2.4104
70	Q	A	-2.3366
71	A	A	-2.0732
72	G	A	-1.4993
73	I	A	-0.7713
74	V	A	0.0000
75	G	A	-1.8703
76	H	A	-2.4234
77	K	A	-2.5259
78	D	A	-1.9203
79	V	A	-0.1095
80	T	A	-0.6852
81	D	A	-1.5465
82	V	A	-1.4158
83	T	A	-1.8813
84	G	A	-2.3143
85	D	A	-2.9803
86	R	A	-3.1072
87	G	A	-1.8836
88	V	A	0.0000
89	T	A	-0.3376
90	V	A	-0.4148
91	T	A	-0.9333
92	E	A	-1.2876
93	T	A	-1.2018
94	Q	A	-1.9234
95	V	A	-0.9238
96	P	A	-0.8021
97	G	A	-1.0085
98	R	A	-1.8430
99	R	A	-1.5615
100	I	A	-0.5793
101	I	A	0.0000
102	T	A	-0.0537
103	E	A	0.0000
104	T	A	-0.1492
105	V	A	0.0000
106	G	A	-1.5248
107	G	A	-1.2182
108	Q	A	-0.2772
109	V	A	0.8072
110	V	A	0.0000
111	G	A	-0.1005
112	Q	A	-0.2850
113	F	A	0.4506
114	V	A	0.7305
115	E	A	-0.5174
116	P	A	-0.8049
117	T	A	-0.9795
118	P	A	-0.1279
119	V	A	1.1695
120	Q	A	0.3459
121	V	A	1.5327
122	G	A	0.7681
123	L	A	1.8060
124	T	A	0.8248
125	G	A	0.4236
126	A	A	0.5439
127	V	A	0.5969
128	R	A	-1.6210
129	E	A	-1.4894
130	S	A	-0.7933
131	A	A	-0.3021
132	L	A	0.0030
133	T	A	-0.4844
134	I	A	0.0000
135	G	A	0.0000
136	E	A	-1.0330
137	A	A	0.0000
138	L	A	0.0000
139	E	A	-1.0428
140	A	A	-0.7936
141	T	A	0.0000
142	A	A	-1.4017
143	H	A	-1.3751
144	T	A	-0.8965
145	V	A	-0.9417
146	G	A	-1.7686
147	D	A	-2.3723
148	K	A	-1.6943
149	P	A	-1.9630
150	V	A	0.0000
151	E	A	-2.0037
152	Q	A	-2.0651
153	S	A	0.0000
154	D	A	0.0000
155	A	A	0.0000
156	S	A	0.0000
157	A	A	0.0000
158	I	A	0.0000
159	Q	A	-0.1027
160	A	A	0.0000
161	A	A	0.0000
162	E	A	0.0000
163	V	A	-0.0465
164	R	A	-1.0342
165	A	A	0.0000
166	T	A	-0.6049
167	G	A	-0.7704
168	S	A	-0.0857
169	N	A	-0.2384
170	V	A	1.7315
171	I	A	1.7491
172	T	A	0.6956
173	P	A	0.0811
174	G	A	-0.4666
175	G	A	-0.2384
176	L	A	0.0000
177	A	A	0.0000
178	S	A	-0.0025
179	M	A	-0.1450
180	A	A	0.0000
181	Q	A	-0.5450
182	S	A	0.1225
183	A	A	0.0000
184	A	A	0.0000
185	A	A	-0.0452
186	F	A	0.6526
187	N	A	0.0000
188	A	A	-0.9123
189	E	A	-1.7801
190	C	A	-2.2324
191	Q	A	-3.2167
192	R	A	-4.4709
193	E	A	-4.3026
194	E	A	-4.0124
195	E	A	-3.1196
196	K	A	-2.6390
197	I	A	-0.9893
198	K	A	-2.1519
199	M	A	0.0000
200	G	A	-1.5839
201	N	A	-1.5759
202	V	A	0.0000
203	L	A	0.0000
204	T	A	-0.8575
205	G	A	-0.6920
206	A	A	0.0000
207	T	A	-0.8043
208	A	A	-0.5720
209	K	A	-0.8873
210	L	A	0.0000
211	P	A	-0.6045
212	A	A	-0.6813
213	D	A	-1.0538
214	K	A	-1.1165
215	A	A	-0.4787
216	A	A	0.0000
217	T	A	-1.6900
218	R	A	-2.9245
219	Q	A	-2.1537
220	D	A	0.0000
221	A	A	0.0000
222	A	A	-0.9002
223	G	A	-0.7303
224	V	A	0.0000
225	A	A	-0.2792
226	S	A	-0.5836
227	A	A	-0.8285
228	E	A	0.0000
229	M	A	-1.2143
230	R	A	-2.4641
231	N	A	-2.6267
232	N	A	-2.1764
233	P	A	-1.7894
234	D	A	-2.2484
235	A	A	-1.4623
236	T	A	-0.9496
237	A	A	-0.4429
238	T	A	-0.2884
239	P	A	-0.3164
240	G	A	-0.3643
241	G	A	0.0000
242	V	A	0.0000
243	A	A	0.0000
244	A	A	-0.0852
245	S	A	-0.4379
246	V	A	0.0000
247	A	A	-0.8398
248	A	A	-0.3994
249	A	A	0.0000
250	A	A	0.0000
251	R	A	-1.9938
252	L	A	0.0752
253	N	A	-1.1070
254	E	A	-1.8443
255	N	A	-1.3646
256	V	A	-0.3435
257	G	A	-0.7919
258	N	A	-0.7547
259	V	A	1.3493
260	M	A	1.3826