Project name: b62be89397d1074

Chain sequence(s)	A: SMELEEQREKLRKSLDEVRENPGKKQTVTLTGKNGEKINIEIELKDGVLTLYYWKSSSSGKKTAKTNIELTDENIKDFVELMEKVMLEGVSPENVEKGIKEHSKKHGKKVEFSEE
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
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]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:44)

• Minimal score value: -4.5994
• Maximal score value: 0.0
• Average score: -1.8122
• Total score value: -208.4085

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	S	A	-0.9488
2	M	A	-1.4579
3	E	A	-2.8992
4	L	A	-2.6205
5	E	A	-3.8843
6	E	A	-4.1993
7	Q	A	0.0000
8	R	A	-4.3840
9	E	A	-4.5994
10	K	A	-3.8827
11	L	A	0.0000
12	R	A	-4.1492
13	K	A	-3.7940
14	S	A	0.0000
15	L	A	0.0000
16	D	A	-3.0137
17	E	A	-3.1926
18	V	A	0.0000
19	R	A	-2.7904
20	E	A	-2.9059
21	N	A	-2.6956
22	P	A	-2.7072
23	G	A	-2.5994
24	K	A	-3.3753
25	K	A	-2.9597
26	Q	A	-2.0218
27	T	A	-0.8149
28	V	A	0.0000
29	T	A	-0.6318
30	L	A	0.0000
31	T	A	-1.5801
32	G	A	-2.3965
33	K	A	-3.0090
34	N	A	-2.5478
35	G	A	-2.1456
36	E	A	-2.3716
37	K	A	-2.4006
38	I	A	0.0000
39	N	A	-0.7615
40	I	A	0.0000
41	E	A	-0.7369
42	I	A	0.0000
43	E	A	-1.9594
44	L	A	-2.6053
45	K	A	-2.9591
46	D	A	-2.6849
47	G	A	-2.1775
48	V	A	-1.7020
49	L	A	0.0000
50	T	A	0.0000
51	L	A	0.0000
52	Y	A	-0.6879
53	Y	A	0.0000
54	W	A	-1.2083
55	K	A	-1.6754
56	S	A	-1.2605
57	S	A	-0.8977
58	S	A	-0.7663
59	S	A	-1.0950
60	G	A	-1.9741
61	K	A	-2.3030
62	K	A	-2.2608
63	T	A	-1.5914
64	A	A	0.0000
65	K	A	-1.6900
66	T	A	-2.0588
67	N	A	-2.7493
68	I	A	0.0000
69	E	A	-2.6052
70	L	A	-1.9592
71	T	A	-2.3366
72	D	A	-3.5092
73	E	A	-3.4293
74	N	A	0.0000
75	I	A	0.0000
76	K	A	-3.4180
77	D	A	-2.7277
78	F	A	0.0000
79	V	A	0.0000
80	E	A	-2.7386
81	L	A	-1.9920
82	M	A	0.0000
83	E	A	-1.9555
84	K	A	-2.1505
85	V	A	0.0000
86	M	A	0.0000
87	L	A	-1.3265
88	E	A	-2.2538
89	G	A	-2.0952
90	V	A	0.0000
91	S	A	-1.6816
92	P	A	0.0000
93	E	A	-2.5399
94	N	A	-2.4193
95	V	A	0.0000
96	E	A	-2.3002
97	K	A	-3.1892
98	G	A	0.0000
99	I	A	0.0000
100	K	A	-3.6069
101	E	A	-3.8288
102	H	A	0.0000
103	S	A	0.0000
104	K	A	-4.0950
105	K	A	-3.5240
106	H	A	-2.7890
107	G	A	-2.6215
108	K	A	-3.1335
109	K	A	-3.2235
110	V	A	-2.3847
111	E	A	-2.3387
112	F	A	-1.2360
113	S	A	-1.9000
114	E	A	-3.1219
115	E	A	-3.1936