Project name: 4f5ddcdd6239156

Chain sequence(s)	A: SAVKALFDYKAQREDELTFTKSAIIQNVEKQDGGWWRGDYGGKKQLWFPSNYVEE
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	Yes

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                                          (00:00:41)
[INFO]       Auto_mut: Residue number 28 from chain A and a score of -0.000 (isoleucine) selected  
                       for automated muatation                                                     (00:00:41)
[INFO]       Auto_mut: Mutating residue number 28 from chain A (isoleucine) into glutamic acid     (00:00:41)
[INFO]       Auto_mut: Mutating residue number 28 from chain A (isoleucine) into lysine            (00:00:41)
[INFO]       Auto_mut: Mutating residue number 28 from chain A (isoleucine) into aspartic acid     (00:00:41)
[INFO]       Auto_mut: Mutating residue number 28 from chain A (isoleucine) into arginine          (00:01:07)
[INFO]       Auto_mut: Effect of mutation residue number 28 from chain A (isoleucine) into         
                       glutamic acid: Energy difference: 1.0143 kcal/mol, Difference in average    
                       score from the base case: -0.1109                                           (00:01:36)
[INFO]       Auto_mut: Effect of mutation residue number 28 from chain A (isoleucine) into lysine: 
                       Energy difference: 0.6508 kcal/mol, Difference in average score from the    
                       base case: -0.1052                                                          (00:01:36)
[INFO]       Auto_mut: Effect of mutation residue number 28 from chain A (isoleucine) into         
                       aspartic acid: Energy difference: 0.9175 kcal/mol, Difference in average    
                       score from the base case: -0.1192                                           (00:01:36)
[INFO]       Auto_mut: Effect of mutation residue number 28 from chain A (isoleucine) into         
                       arginine: Energy difference: 0.8211 kcal/mol, Difference in average score   
                       from the base case: -0.1084                                                 (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)

• Minimal score value: -3.8159
• Maximal score value: 0.0
• Average score: -1.5351
• Total score value: -84.4303

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
5	S	A	-1.6332
6	A	A	-1.5245
7	V	A	0.0000
8	K	A	-2.0269
9	A	A	0.0000
10	L	A	-0.8744
11	F	A	-0.7141
12	D	A	-2.2415
13	Y	A	0.0000
14	K	A	-2.5893
15	A	A	-2.5188
16	Q	A	-3.1069
17	R	A	-3.8159
18	E	A	-3.3807
19	D	A	-2.7718
20	E	A	-2.2852
21	L	A	0.0000
22	T	A	-1.2811
23	F	A	0.0000
24	T	A	-1.6521
25	K	A	-1.9201
26	S	A	-1.2486
27	A	A	0.0000
28	I	A	-0.0001
29	I	A	0.0000
30	Q	A	-1.7983
31	N	A	-2.6307
32	V	A	-2.3435
33	E	A	-3.0535
34	K	A	-3.2745
35	Q	A	-2.5781
36	D	A	-2.5419
37	G	A	-1.6621
38	G	A	-1.3204
39	W	A	-0.9830
40	W	A	-1.5847
41	R	A	-1.8917
42	G	A	0.0000
43	D	A	-1.8534
44	Y	A	-0.8652
45	G	A	-0.8824
46	G	A	-1.3517
47	K	A	-1.9106
48	K	A	-2.6862
49	Q	A	-1.9948
50	L	A	-1.2781
51	W	A	-0.9392
52	F	A	0.0000
53	P	A	0.0000
54	S	A	-1.2919
55	N	A	-1.2296
56	Y	A	-0.9204
57	V	A	0.0000
58	E	A	-3.0570
59	E	A	-2.9222