Project name: df4a3fda30f459b

Chain sequence(s)	A: MSFTIPTNLYKPLATKPKHLSSSSFAPRSKIVCQQENDQQQPKKLELAKVGANAAAALALSSVLLSSWSVAPDAAMADIAGLTPCKESKQFAKREKQALKKLQASLKLYADDSAPALAIKATMEKTKKRFDNYGKYGLLCGSDGLPHLIVSGDQRHWGEFITPGILFLYIAGWIGWVGRSYLIAIRDEKKPTQKEIIIDVPLASSLLFRGFSWPVAAYRELLNGELVDNNF
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: -4.6549
• Maximal score value: 4.6526
• Average score: -0.243
• Total score value: -56.1394

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	1.4263
2	S	A	1.4384
3	F	A	2.5361
4	T	A	1.8328
5	I	A	2.1480
6	P	A	0.7120
7	T	A	0.2340
8	N	A	-0.2723
9	L	A	1.0320
10	Y	A	1.0146
11	K	A	-0.5154
12	P	A	0.1823
13	L	A	0.9550
14	A	A	0.0816
15	T	A	-0.7275
16	K	A	-2.2050
17	P	A	-1.9780
18	K	A	-2.3550
19	H	A	-1.4090
20	L	A	0.4274
21	S	A	-0.0201
22	S	A	-0.0567
23	S	A	0.1703
24	S	A	0.5894
25	F	A	1.4895
26	A	A	0.2754
27	P	A	-0.9602
28	R	A	-2.0202
29	S	A	-1.2548
30	K	A	-0.7152
31	I	A	1.8059
32	V	A	2.0758
33	C	A	0.7820
34	Q	A	-1.3289
35	Q	A	-2.7776
36	E	A	-3.8912
37	N	A	-3.9341
38	D	A	-4.1138
39	Q	A	-3.5288
40	Q	A	-3.3284
41	Q	A	-2.9501
42	P	A	-2.3404
43	K	A	-2.8872
44	K	A	-2.2808
45	L	A	-0.2663
46	E	A	-1.1797
47	L	A	0.6791
48	A	A	0.0534
49	K	A	-0.7496
50	V	A	0.8040
51	G	A	-0.3110
52	A	A	-0.5551
53	N	A	-1.0670
54	A	A	-0.1444
55	A	A	0.1270
56	A	A	0.5293
57	A	A	1.1450
58	L	A	2.0008
59	A	A	1.6969
60	L	A	2.4990
61	S	A	1.9844
62	S	A	2.0413
63	V	A	3.0681
64	L	A	3.3162
65	L	A	2.8071
66	S	A	1.7594
67	S	A	1.6505
68	W	A	2.0452
69	S	A	1.3037
70	V	A	1.6369
71	A	A	0.4893
72	P	A	-0.5625
73	D	A	-1.4512
74	A	A	-0.5413
75	A	A	-0.2628
76	M	A	0.4084
77	A	A	-0.1807
78	D	A	-1.3546
79	I	A	-0.4053
80	A	A	-0.4138
81	G	A	-0.9674
82	L	A	-0.5560
83	T	A	-1.2415
84	P	A	-1.3848
85	C	A	0.0000
86	K	A	-3.2764
87	E	A	-3.2113
88	S	A	-2.8501
89	K	A	-3.6340
90	Q	A	-3.3638
91	F	A	0.0000
92	A	A	-3.2643
93	K	A	-3.9752
94	R	A	-3.6967
95	E	A	-3.6599
96	K	A	-4.2563
97	Q	A	-4.0700
98	A	A	-3.0109
99	L	A	-3.2719
100	K	A	-3.8145
101	K	A	-3.2659
102	L	A	-2.1457
103	Q	A	-2.4901
104	A	A	-1.6012
105	S	A	-0.7914
106	L	A	-0.8195
107	K	A	-1.0945
108	L	A	0.8758
109	Y	A	0.6722
110	A	A	-0.7180
111	D	A	-2.2328
112	D	A	-2.2078
113	S	A	-0.8610
114	A	A	-0.0049
115	P	A	0.2841
116	A	A	0.0000
117	L	A	0.8239
118	A	A	0.5205
119	I	A	-0.0132
120	K	A	-0.9639
121	A	A	-1.0085
122	T	A	-1.3435
123	M	A	-2.4538
124	E	A	-3.8010
125	K	A	-4.1395
126	T	A	0.0000
127	K	A	-4.3539
128	K	A	-4.6549
129	R	A	-4.0072
130	F	A	-3.1075
131	D	A	-3.7586
132	N	A	-2.5202
133	Y	A	-1.2283
134	G	A	-2.3125
135	K	A	-2.0341
136	Y	A	-0.2685
137	G	A	-0.7583
138	L	A	-0.0291
139	L	A	0.0000
140	C	A	0.0000
141	G	A	-0.7973
142	S	A	-1.3548
143	D	A	-2.1803
144	G	A	0.0000
145	L	A	0.1468
146	P	A	0.4040
147	H	A	0.4982
148	L	A	2.1943
149	I	A	1.7019
150	V	A	2.4887
151	S	A	0.8406
152	G	A	-0.1653
153	D	A	-1.2223
154	Q	A	-2.2588
155	R	A	-2.4345
156	H	A	0.0000
157	W	A	0.2195
158	G	A	0.2105
159	E	A	1.1445
160	F	A	2.7973
161	I	A	2.2167
162	T	A	1.8150
163	P	A	2.2876
164	G	A	3.2043
165	I	A	4.4675
166	L	A	4.5232
167	F	A	4.6526
168	L	A	4.4480
169	Y	A	3.9747
170	I	A	4.1841
171	A	A	2.9482
172	G	A	2.2936
173	W	A	2.7868
174	I	A	2.8720
175	G	A	0.7096
176	W	A	0.9408
177	V	A	1.5114
178	G	A	0.7875
179	R	A	0.4521
180	S	A	0.5136
181	Y	A	0.0000
182	L	A	0.9042
183	I	A	0.6940
184	A	A	-0.0673
185	I	A	0.0000
186	R	A	-2.8380
187	D	A	-3.4820
188	E	A	-3.9668
189	K	A	-3.9445
190	K	A	-4.0977
191	P	A	-2.6691
192	T	A	-1.5395
193	Q	A	-1.3772
194	K	A	-0.4708
195	E	A	-0.1151
196	I	A	2.0881
197	I	A	2.8814
198	I	A	2.5247
199	D	A	1.4628
200	V	A	2.2607
201	P	A	0.9614
202	L	A	1.0966
203	A	A	1.4778
204	S	A	1.0930
205	S	A	0.8446
206	L	A	1.1081
207	L	A	2.4193
208	F	A	2.2623
209	R	A	0.1780
210	G	A	0.0000
211	F	A	2.8964
212	S	A	1.2503
213	W	A	1.5834
214	P	A	1.4375
215	V	A	2.0203
216	A	A	0.7920
217	A	A	0.7838
218	Y	A	1.6705
219	R	A	-0.5364
220	E	A	-0.2783
221	L	A	1.4303
222	L	A	0.8019
223	N	A	-1.0013
224	G	A	-1.1280
225	E	A	-1.9663
226	L	A	-0.0122
227	V	A	0.2639
228	D	A	-1.8709
229	N	A	-1.9737
230	N	A	-1.2611
231	F	A	0.8072