Project name: ncl

Chain sequence(s)	A: SHMLEDPCTSKKVRAARTLLAKNLSFNITEDELKEVFEDALEIRLVSQDGKSKGIAYIEFKSEADAEKNLEEKQGAEIDGRSVSLYYTGEKGGTRG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
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 minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:34)

• Minimal score value: -5.0478
• Maximal score value: 0.7109
• Average score: -1.712
• Total score value: -164.354

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
1	S	A	-0.3330
2	H	A	-0.6559
3	M	A	0.4387
4	L	A	0.6155
5	E	A	-1.4908
6	D	A	-1.7331
7	P	A	-0.9219
8	C	A	-0.9794
9	T	A	-1.0302
10	S	A	-1.8414
11	K	A	-2.8940
12	K	A	-2.9935
13	V	A	-2.1927
14	R	A	-3.2129
15	A	A	-2.5636
16	A	A	-2.8991
17	R	A	-2.8333
18	T	A	0.0000
19	L	A	0.0000
20	L	A	0.5972
21	A	A	0.0000
22	K	A	-0.7415
23	N	A	-1.6575
24	L	A	0.0000
25	S	A	-0.4871
26	F	A	0.5896
27	N	A	-0.4916
28	I	A	0.0000
29	T	A	-1.5751
30	E	A	-3.0369
31	D	A	-3.9840
32	E	A	-3.2208
33	L	A	0.0000
34	K	A	-5.0478
35	E	A	-4.3662
36	V	A	0.0000
37	F	A	0.0000
38	E	A	-4.2982
39	D	A	-3.9413
40	A	A	-2.8434
41	L	A	-1.6348
42	E	A	-3.2111
43	I	A	0.0000
44	R	A	-1.6014
45	L	A	0.2484
46	V	A	-0.4016
47	S	A	-1.9097
48	Q	A	-3.3778
49	D	A	-3.2236
50	G	A	-2.8193
51	K	A	-3.0940
52	S	A	-1.9275
53	K	A	-2.4790
54	G	A	0.0000
55	I	A	0.0000
56	A	A	0.0000
57	Y	A	-0.1363
58	I	A	0.0000
59	E	A	-2.1776
60	F	A	0.0000
61	K	A	-2.9724
62	S	A	-2.9389
63	E	A	-3.5278
64	A	A	-2.6593
65	D	A	-3.5500
66	A	A	0.0000
67	E	A	-3.8671
68	K	A	-4.3687
69	N	A	0.0000
70	L	A	-2.8194
71	E	A	-4.2172
72	E	A	-4.1125
73	K	A	-3.4514
74	Q	A	-2.9373
75	G	A	0.0000
76	A	A	-2.0972
77	E	A	-2.5541
78	I	A	-1.5151
79	D	A	-1.4404
80	G	A	-1.5745
81	R	A	-2.2335
82	S	A	-2.1231
83	V	A	0.0000
84	S	A	-1.0810
85	L	A	0.0000
86	Y	A	0.7109
87	Y	A	-0.5867
88	T	A	-1.4603
89	G	A	-2.6146
90	E	A	-3.0195
91	K	A	-2.7604
92	G	A	-1.7819
93	G	A	-1.9444
94	T	A	-1.4279
95	R	A	-2.2176
96	G	A	-1.4402