Project name: 1c5e03b49eebb87

Chain sequence(s)	A: MEKTLETVPLERKKREKEQFRKLFIGGLSFETTEESLRNYYEQWGKLTDCVVMRDPASKRSRGFGFVTFSSMAEVDAAMAARPHSIDGRVVEPKRAVAREESGKPGAHVTVKKLFVGGIKEDTEEHHLRDYFEEYGKIDTIEIITDRQSGKKRGFGFVTFDDHDPVDKIVLQKYHTINGHNAEVRKALSRQEMQEVQSSRSGRGGNFGFGDSRGGGGNFGPGPGSNFRGGSDGYGSGRGFGDGYNGYGGGPGGGNFGGSPGYGGGRGGYGGGGPGYGNQGGGYGGGYDNYGGGNYGSGNYNDFGNYNQQPSNYGPMKSGNFGGSRNMGGPYGGGNYGPGGSGGSGGYGGRSRY
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	A: MEKTLETVPLERKKR EKEQFRKLFIGGLSFETTEESLRNYYEQWGKLTDCVVMRDPASKRSRGFGFVTFSSMAEVDAAMAARPHSIDGRVVEPKRAVAREESGKPGAHVTVKKLFVGGIKEDTEEHHLRDYFEEYGKIDTIEIITDRQSGKKRGFGFVTFDDHDPVDKIVLQKYHTINGHNAEVRKALSRQEMQEVQSSRSGRG GNFGFGDSRGGGGNFGPGPGSNFRGGSDGYGSGRGFGDGYNGYGGGPGGGNFGGSPGYGGGRGGYGGGGPGYGNQGGGYGGGYDNYGGGNYGSGNYNDFGNYNQQPSNYGPMKSGNFGGSRNMGGPYGGGNYGPGGSGGSGGYGGRSRY ; (Red indicates removed residues)
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:36)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:35)

• Minimal score value: -4.5286
• Maximal score value: 0.5389
• Average score: -1.4657
• Total score value: -277.0265

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
16	E	A	-3.0242
17	K	A	-3.4117
18	E	A	-3.2907
19	Q	A	-2.0244
20	F	A	-1.3339
21	R	A	-1.5985
22	K	A	-1.0617
23	L	A	0.0000
24	F	A	0.4840
25	I	A	0.0000
26	G	A	0.0000
27	G	A	-0.4524
28	L	A	0.0000
29	S	A	0.0000
30	F	A	-0.0236
31	E	A	-1.4946
32	T	A	0.0000
33	T	A	-1.4597
34	E	A	-1.6978
35	E	A	-2.6140
36	S	A	-2.2012
37	L	A	0.0000
38	R	A	-2.7686
39	N	A	-2.5825
40	Y	A	-1.6180
41	Y	A	0.0000
42	E	A	-2.3711
43	Q	A	-2.0531
44	W	A	-1.0794
45	G	A	-1.5178
46	K	A	-2.5184
47	L	A	0.0000
48	T	A	-1.7303
49	D	A	-2.0514
50	C	A	-1.0366
51	V	A	0.1146
52	V	A	0.0000
53	M	A	-0.7420
54	R	A	-2.1369
55	D	A	-2.5975
56	P	A	-1.6701
57	A	A	-1.2381
58	S	A	-1.9749
59	K	A	-3.3207
60	R	A	-3.3234
61	S	A	0.0000
62	R	A	-1.8650
63	G	A	-0.5708
64	F	A	0.3225
65	G	A	0.0000
66	F	A	0.5389
67	V	A	0.0000
68	T	A	0.0000
69	F	A	0.0000
70	S	A	-1.4943
71	S	A	-1.2664
72	M	A	-0.8913
73	A	A	-0.1613
74	E	A	-0.8984
75	V	A	0.0000
76	D	A	-0.5740
77	A	A	-0.4031
78	A	A	0.0000
79	M	A	0.0000
80	A	A	-0.2940
81	A	A	-0.2815
82	R	A	-0.6955
83	P	A	-0.5271
84	H	A	0.0000
85	S	A	-0.8073
86	I	A	0.0000
87	D	A	-2.0972
88	G	A	-1.8463
89	R	A	-1.6022
90	V	A	0.0072
91	V	A	0.0000
92	E	A	-1.7129
93	P	A	0.0000
94	K	A	-0.7233
95	R	A	0.0000
96	A	A	0.0000
97	V	A	-0.8360
98	A	A	-1.8368
99	R	A	-3.2231
100	E	A	-3.4441
101	E	A	-3.0359
102	S	A	-2.5529
103	G	A	-2.5362
104	K	A	-2.9750
105	P	A	-1.7583
106	G	A	-1.1518
107	A	A	0.0000
108	H	A	-1.1851
109	V	A	-0.1437
110	T	A	-0.4684
111	V	A	-0.8248
112	K	A	-2.2623
113	K	A	-1.7302
114	L	A	0.0000
115	F	A	-0.2681
116	V	A	0.0000
117	G	A	0.0000
118	G	A	-1.7090
119	I	A	0.0000
120	K	A	-4.0823
121	E	A	-4.5286
122	D	A	-3.7388
123	T	A	0.0000
124	E	A	-3.7734
125	E	A	-3.4164
126	H	A	-3.1761
127	H	A	-2.9407
128	L	A	0.0000
129	R	A	-3.9776
130	D	A	-3.7313
131	Y	A	-2.2460
132	F	A	0.0000
133	E	A	-4.0969
134	E	A	-3.3108
135	Y	A	-1.6455
136	G	A	-2.4313
137	K	A	-3.3505
138	I	A	-2.8969
139	D	A	-2.8473
140	T	A	-1.7236
141	I	A	-1.5026
142	E	A	-1.1795
143	I	A	-1.0779
144	I	A	-0.8504
145	T	A	-2.3829
146	D	A	-2.8015
147	R	A	-3.2037
148	Q	A	-2.6370
149	S	A	-2.3396
150	G	A	-2.6214
151	K	A	-3.5163
152	K	A	-3.5656
153	R	A	-3.2469
154	G	A	-2.5004
155	F	A	-0.8610
156	G	A	0.0000
157	F	A	-0.2236
158	V	A	0.0000
159	T	A	-1.8300
160	F	A	0.0000
161	D	A	-2.6815
162	D	A	-2.0243
163	H	A	-1.2936
164	D	A	-0.8616
165	P	A	0.0000
166	V	A	0.0000
167	D	A	0.0000
168	K	A	-0.3432
169	I	A	0.0000
170	V	A	-0.7515
171	L	A	-0.5557
172	Q	A	-1.4154
173	K	A	-1.9190
174	Y	A	-0.8963
175	H	A	0.0000
176	T	A	-0.8388
177	I	A	0.0000
178	N	A	-1.9438
179	G	A	-1.3797
180	H	A	-1.8538
181	N	A	-1.9889
182	A	A	0.0000
183	E	A	-1.5586
184	V	A	0.0000
185	R	A	-1.2495
186	K	A	0.0000
187	A	A	0.0000
188	L	A	-1.0349
189	S	A	-1.9959
190	R	A	-3.2077
191	Q	A	-3.4807
192	E	A	-3.1996
193	M	A	-2.8278
194	Q	A	-3.8459
195	E	A	-3.9850
196	V	A	0.0000
197	Q	A	-3.2783
198	S	A	-2.8473
199	S	A	-2.8834
200	R	A	-3.6586
201	S	A	-2.4176
202	G	A	-2.4332
203	R	A	-2.9793
204	G	A	-1.9362