Project name: 7d0aa16eea2b646

Chain sequence(s)	A: MKKLTIILHRNGETYTFETELDERSRTESPDGRITLEVFLHEGTLSVLLRNAVQADEGEYEVIVDGLTNRNEGKVKDGVIELTLSKEVLESILKNPETTIEIRQN
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]                                                (00:00:01)
[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]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:35)

• Minimal score value: -3.7003
• Maximal score value: 0.0
• Average score: -1.4874
• Total score value: -156.1776

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	-0.2224
2	K	A	-1.7828
3	K	A	-2.8734
4	L	A	0.0000
5	T	A	-1.5047
6	I	A	0.0000
7	I	A	-0.3790
8	L	A	0.0000
9	H	A	-1.8629
10	R	A	0.0000
11	N	A	-2.2246
12	G	A	-1.7948
13	E	A	-1.6391
14	T	A	-1.0201
15	Y	A	0.0000
16	T	A	-0.6607
17	F	A	0.0000
18	E	A	-2.6664
19	T	A	-2.6116
20	E	A	-3.3145
21	L	A	-2.1688
22	D	A	-3.6027
23	E	A	-3.7003
24	R	A	-3.4988
25	S	A	-2.6792
26	R	A	-3.0577
27	T	A	-2.3797
28	E	A	-3.2322
29	S	A	0.0000
30	P	A	-1.9346
31	D	A	-2.8201
32	G	A	-2.6456
33	R	A	-2.7364
34	I	A	0.0000
35	T	A	-2.0206
36	L	A	0.0000
37	E	A	0.0000
38	V	A	0.0000
39	F	A	-1.1978
40	L	A	-1.7613
41	H	A	-2.4657
42	E	A	-2.5265
43	G	A	-1.8360
44	T	A	-1.2201
45	L	A	0.0000
46	S	A	0.0000
47	V	A	0.0000
48	L	A	-0.5110
49	L	A	0.0000
50	R	A	-1.7482
51	N	A	-1.6901
52	A	A	0.0000
53	V	A	-0.0931
54	Q	A	-1.1537
55	A	A	-0.5643
56	D	A	0.0000
57	E	A	-2.5119
58	G	A	-2.4359
59	E	A	-3.3915
60	Y	A	0.0000
61	E	A	-2.7846
62	V	A	0.0000
63	I	A	-0.7847
64	V	A	0.0000
65	D	A	-1.8713
66	G	A	-0.9349
67	L	A	-0.4079
68	T	A	-0.8844
69	N	A	-1.4677
70	R	A	-3.0921
71	N	A	-2.7472
72	E	A	-3.4843
73	G	A	0.0000
74	K	A	-3.2341
75	V	A	-2.3460
76	K	A	-2.5392
77	D	A	-2.5175
78	G	A	-1.7497
79	V	A	-1.4637
80	I	A	0.0000
81	E	A	-1.5197
82	L	A	0.0000
83	T	A	-0.8921
84	L	A	0.0000
85	S	A	-1.9679
86	K	A	-3.1308
87	E	A	-3.0966
88	V	A	0.0000
89	L	A	0.0000
90	E	A	-3.0215
91	S	A	-2.2713
92	I	A	0.0000
93	L	A	-1.2283
94	K	A	-2.3025
95	N	A	-2.3970
96	P	A	-1.9000
97	E	A	-2.7642
98	T	A	0.0000
99	T	A	-1.1917
100	I	A	0.0000
101	E	A	-1.1741
102	I	A	0.0000
103	R	A	-3.0800
104	Q	A	-3.0148
105	N	A	-2.7750