Project name: 90692919557b05a

Chain sequence(s)	A: MADKDEAATRGNDWEVVSLTASAYAAAPGPKPVVDSKDDDHKEVTPCYEAETSHPLYMSRHFVFPPTGQLENTSDLTEASLTGSHCKEGSDLSLKGLDLSDDFGGLEFSEDKGKKEENIYTTAMSSLDDERAIGGSHVYEPVEEPTEPVSPSDVTLDLNPIKDDEVANSPPSEEAWWKRSVASLIAQAKETNTVWSICIAAAVMGIVILGQHWQQERWQILQQKWESSIGNEKAGRLMGPISRLKQAFVGGQRRDSFIRASAQNDR
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: -4.1873
• Maximal score value: 4.4415
• Average score: -0.5455
• Total score value: -145.1018

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	0.4766
2	A	A	-0.8478
3	D	A	-2.7081
4	K	A	-3.6769
5	D	A	-3.8654
6	E	A	-2.9884
7	A	A	-1.4670
8	A	A	-1.1883
9	T	A	-1.4710
10	R	A	-2.6335
11	G	A	-2.2683
12	N	A	-2.6856
13	D	A	-2.5409
14	W	A	-0.2875
15	E	A	-0.6132
16	V	A	1.9671
17	V	A	2.5738
18	S	A	1.6194
19	L	A	2.1167
20	T	A	0.9788
21	A	A	0.7875
22	S	A	0.4771
23	A	A	0.7964
24	Y	A	1.3520
25	A	A	0.6168
26	A	A	0.3482
27	A	A	0.1475
28	P	A	-0.7581
29	G	A	-1.1575
30	P	A	-1.1703
31	K	A	-1.3717
32	P	A	-0.0818
33	V	A	1.4542
34	V	A	1.1898
35	D	A	-1.2365
36	S	A	-1.8041
37	K	A	-3.5550
38	D	A	-4.1851
39	D	A	-4.1873
40	D	A	-4.1107
41	H	A	-3.3147
42	K	A	-3.0185
43	E	A	-2.0558
44	V	A	0.3485
45	T	A	0.3896
46	P	A	0.3852
47	C	A	0.9521
48	Y	A	0.4630
49	E	A	-1.4891
50	A	A	-1.2921
51	E	A	-2.3436
52	T	A	-1.6050
53	S	A	-1.0817
54	H	A	-0.8947
55	P	A	0.4548
56	L	A	2.0262
57	Y	A	2.0624
58	M	A	1.3742
59	S	A	-0.0615
60	R	A	-1.0688
61	H	A	-0.1266
62	F	A	2.2873
63	V	A	2.9331
64	F	A	3.0428
65	P	A	1.2121
66	P	A	0.0507
67	T	A	-0.2371
68	G	A	-1.0712
69	Q	A	-1.4584
70	L	A	-0.3647
71	E	A	-2.1609
72	N	A	-2.1995
73	T	A	-1.4544
74	S	A	-1.3121
75	D	A	-1.2901
76	L	A	0.1929
77	T	A	-0.6362
78	E	A	-1.3672
79	A	A	-0.7225
80	S	A	0.0593
81	L	A	1.0767
82	T	A	0.3859
83	G	A	-0.4505
84	S	A	-0.6318
85	H	A	-1.2070
86	C	A	-1.0381
87	K	A	-2.6473
88	E	A	-2.8225
89	G	A	-2.0447
90	S	A	-1.5606
91	D	A	-1.1206
92	L	A	0.6916
93	S	A	0.2189
94	L	A	0.9642
95	K	A	-0.9215
96	G	A	-0.4491
97	L	A	0.6883
98	D	A	-0.9511
99	L	A	0.3333
100	S	A	-0.9036
101	D	A	-2.2648
102	D	A	-1.7508
103	F	A	0.5009
104	G	A	-0.3600
105	G	A	0.0772
106	L	A	1.0853
107	E	A	-0.5619
108	F	A	0.6405
109	S	A	-1.1602
110	E	A	-3.0060
111	D	A	-3.6011
112	K	A	-3.6318
113	G	A	-3.1849
114	K	A	-3.7266
115	K	A	-4.0969
116	E	A	-4.0204
117	E	A	-3.0564
118	N	A	-1.4433
119	I	A	1.2788
120	Y	A	1.7085
121	T	A	0.9769
122	T	A	0.7773
123	A	A	0.5953
124	M	A	1.1168
125	S	A	0.3254
126	S	A	0.0470
127	L	A	0.2060
128	D	A	-2.3345
129	D	A	-3.6882
130	E	A	-4.0390
131	R	A	-2.7476
132	A	A	-0.4101
133	I	A	1.2960
134	G	A	0.4189
135	G	A	-0.3666
136	S	A	-0.5754
137	H	A	-0.2544
138	V	A	1.4790
139	Y	A	1.0090
140	E	A	-0.6912
141	P	A	-0.3965
142	V	A	0.0156
143	E	A	-2.0463
144	E	A	-2.5650
145	P	A	-2.0106
146	T	A	-1.4855
147	E	A	-1.6683
148	P	A	-0.4696
149	V	A	1.0980
150	S	A	0.3975
151	P	A	-0.4452
152	S	A	-0.9256
153	D	A	-0.9029
154	V	A	0.9471
155	T	A	0.7393
156	L	A	1.1627
157	D	A	-0.5009
158	L	A	0.6911
159	N	A	-0.6087
160	P	A	-0.3018
161	I	A	0.3489
162	K	A	-2.5100
163	D	A	-3.3526
164	D	A	-3.4439
165	E	A	-2.5539
166	V	A	0.0306
167	A	A	-0.3360
168	N	A	-1.2174
169	S	A	-0.8211
170	P	A	-1.1056
171	P	A	-1.5040
172	S	A	-1.8448
173	E	A	-2.8690
174	E	A	-3.0247
175	A	A	-1.4444
176	W	A	-0.0141
177	W	A	0.2905
178	K	A	-1.8542
179	R	A	-1.8467
180	S	A	0.1185
181	V	A	1.0916
182	A	A	0.5217
183	S	A	0.5490
184	L	A	1.9346
185	I	A	2.3269
186	A	A	0.4730
187	Q	A	-0.7339
188	A	A	-0.7863
189	K	A	-2.7861
190	E	A	-2.9168
191	T	A	-1.4796
192	N	A	-1.0490
193	T	A	0.5111
194	V	A	2.2445
195	W	A	2.5802
196	S	A	2.4166
197	I	A	3.7491
198	C	A	3.7239
199	I	A	4.0323
200	A	A	3.2383
201	A	A	2.8428
202	A	A	3.2121
203	V	A	4.4415
204	M	A	3.9144
205	G	A	3.2650
206	I	A	4.1764
207	V	A	3.8504
208	I	A	3.6287
209	L	A	3.0018
210	G	A	1.1011
211	Q	A	-0.6811
212	H	A	-0.7572
213	W	A	-0.7114
214	Q	A	-1.9575
215	Q	A	-2.4531
216	E	A	-2.1498
217	R	A	-1.9035
218	W	A	-0.8058
219	Q	A	-1.3775
220	I	A	-0.1261
221	L	A	-0.3352
222	Q	A	-1.8221
223	Q	A	-2.3106
224	K	A	-1.8579
225	W	A	-0.6524
226	E	A	-1.8855
227	S	A	-1.5829
228	S	A	-0.5882
229	I	A	0.5832
230	G	A	-1.3043
231	N	A	-2.5227
232	E	A	-3.3975
233	K	A	-3.4016
234	A	A	-1.6172
235	G	A	-1.6116
236	R	A	-1.5918
237	L	A	0.8907
238	M	A	1.5220
239	G	A	0.2063
240	P	A	0.5844
241	I	A	1.4634
242	S	A	-0.3110
243	R	A	-1.3517
244	L	A	0.3434
245	K	A	-1.1375
246	Q	A	-1.3059
247	A	A	0.3721
248	F	A	2.0986
249	V	A	1.9214
250	G	A	0.1979
251	G	A	-1.5987
252	Q	A	-2.6943
253	R	A	-3.9313
254	R	A	-4.0691
255	D	A	-2.7986
256	S	A	-0.6877
257	F	A	1.9399
258	I	A	1.9189
259	R	A	-0.3098
260	A	A	-0.2470
261	S	A	-0.6064
262	A	A	-0.9257
263	Q	A	-2.4578
264	N	A	-3.2219
265	D	A	-3.6640
266	R	A	-3.0938