Project name: 1YWO [mutate: MA10P, VA57A] [mutate: LR10A, FD11A, TK22A, FR23A, IE28A, WE39A, WR40A, YN44A]

Chain sequence(s)	A: SAVKALFDYKAQREDELTFTKSAIIQNVEKQDGGWWRGDYGGKKQLWFPSNYAEE; P: QPPVPPQRPA
Selected Chain(s)	A,P
Distance of aggregation	5 Å
FoldX usage	Yes
Dynamic mode	Yes
Automated mutations	No
Mutated residues	TK22A,FR23A,FD11A,LR10A,IE28A,WE39A,YN44A,WR40A
Energy difference between WT (input) and mutated protein (by FoldX)	-2.51638 kcal/mol

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 all 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]       FoldX:    Building mutant model                                                       (00:01:12)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:44)
[INFO]       CABS:     Running CABS flex simulation                                                (00:04:24)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:11:26)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:11:27)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:11:27)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:11:27)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:11:27)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:11:28)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:11:28)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:11:28)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:11:28)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:11:29)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:11:29)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:11:29)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:11:29)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (00:11:30)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:11:30)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:11:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:31)

• Minimal score value: -2.2572
• Maximal score value: 1.4055
• Average score: -0.6788
• Total score value: -44.123

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	-0.2098
6	A	A	-0.1511
7	V	A	0.0000
8	K	A	-1.2827
9	A	A	0.0000
10	R	A	-1.9504	mutated: LR10A
11	D	A	-1.4095	mutated: FD11A
12	D	A	-0.3496
13	Y	A	0.0000
14	K	A	-1.7000
15	A	A	0.0000
16	Q	A	-1.2564
17	R	A	-1.0055
18	E	A	-2.1115
19	D	A	-1.6828
20	E	A	-0.3980
21	L	A	1.4055
22	K	A	-0.4170	mutated: TK22A
23	R	A	-1.9081	mutated: FR23A
24	T	A	-0.6922
25	K	A	-1.8476
26	S	A	-0.5336
27	A	A	0.0000
28	E	A	-1.4768	mutated: IE28A
29	I	A	0.0000
30	Q	A	-1.2739
31	N	A	-1.1927
32	V	A	1.1327
33	E	A	-0.3840
34	K	A	-1.7398
35	Q	A	-1.6614
36	D	A	-1.0050
37	G	A	-0.6809
38	G	A	-0.5963
39	E	A	-0.4851	mutated: WE39A
40	R	A	-0.7093	mutated: WR40A
41	R	A	0.0000
42	G	A	0.0000
43	D	A	0.0000
44	N	A	-0.8903	mutated: YN44A
45	G	A	-0.7092
46	G	A	-0.8813
47	K	A	-2.0748
48	K	A	-2.0398
49	Q	A	-1.4469
50	L	A	-0.0165
51	W	A	0.1649
52	F	A	0.0000
53	P	A	0.0000
54	S	A	-0.2576
55	N	A	-1.0124
56	Y	A	0.2083
57	A	A	-0.2394
58	E	A	-2.2572
59	E	A	-2.1657
1	Q	P	-1.2194
2	P	P	-0.4677
3	P	P	-0.1580
4	V	P	0.5328
5	P	P	0.0000
6	P	P	-0.3791
7	Q	P	-0.7394
8	R	P	-0.3449
9	P	P	-0.1850
10	A	P	0.0284