Project name: istopp

Chain sequence(s)	B: FGKRPTDLALSVILVFMLGGGGGGGGRLKNIGGGGGGYDGDLKDKVPYKGIVISLVLVGGGGGGNVQLCSTILNVAFPPEVIGPLFFFPLLYM
Selected Chain(s)	B
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 B 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                                          (00:00:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:38)

• Minimal score value: -2.2354
• Maximal score value: 4.7628
• Average score: 0.7568
• Total score value: 70.3817

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	F	B	0.9937
2	G	B	-0.4997
3	K	B	-2.0419
4	R	B	-2.2354
5	P	B	-1.0775
6	T	B	-0.1617
7	D	B	0.2126
8	L	B	1.4512
9	A	B	1.6872
10	L	B	2.9646
11	S	B	2.8533
12	V	B	3.8817
13	I	B	4.4932
14	L	B	4.4373
15	V	B	4.7628
16	F	B	4.5310
17	M	B	3.4434
18	L	B	3.3399
19	G	B	1.8363
20	G	B	0.4147
21	G	B	-0.2716
22	G	B	-0.6675
23	G	B	-0.9779
24	G	B	-1.3132
25	G	B	-1.2209
26	G	B	-1.0478
27	R	B	-0.5978
28	L	B	0.0854
29	K	B	-1.4378
30	N	B	-0.6252
31	I	B	-0.0679
32	G	B	-0.9081
33	G	B	-0.9377
34	G	B	-0.9979
35	G	B	-1.0296
36	G	B	-1.0019
37	G	B	-0.7009
38	Y	B	-0.2896
39	D	B	-1.6988
40	G	B	-1.8942
41	D	B	-2.1706
42	L	B	-0.6755
43	K	B	-1.7988
44	D	B	-2.1352
45	K	B	-1.4647
46	V	B	0.5839
47	P	B	0.6013
48	Y	B	1.2338
49	K	B	0.0627
50	G	B	1.0439
51	I	B	2.6510
52	V	B	2.5404
53	I	B	2.6240
54	S	B	2.4666
55	L	B	3.2568
56	V	B	3.3978
57	L	B	3.3184
58	V	B	2.5095
59	G	B	0.9597
60	G	B	-0.3963
61	G	B	-0.6747
62	G	B	-1.4910
63	G	B	-1.0035
64	G	B	-0.0534
65	N	B	1.0163
66	V	B	1.6513
67	Q	B	-0.1025
68	L	B	0.5062
69	C	B	1.3858
70	S	B	-0.0341
71	T	B	-0.6419
72	I	B	0.3913
73	L	B	0.4844
74	N	B	-0.6882
75	V	B	0.0728
76	A	B	0.7558
77	F	B	1.5376
78	P	B	0.7292
79	P	B	0.0403
80	E	B	-0.6916
81	V	B	0.0000
82	I	B	1.9330
83	G	B	0.9412
84	P	B	1.5578
85	L	B	2.3124
86	F	B	3.5962
87	F	B	3.2815
88	F	B	3.1970
89	P	B	3.0077
90	L	B	3.3363
91	L	B	2.8262
92	Y	B	2.9643
93	M	B	1.9435