Project name: KPC 1st cassette NoJE

Chain sequence(s)	A: MDAMKRGLCCVLLLCGAVFVSPSQEIHARGKSCGVIAMPLAGQATHRVHMEVMPEEEENSAFESVPNSVQSPELDPESTQPSLPGTTSGSLGSVPGAPAPPAASYPYDVPDYA
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                                          (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:34)

• Minimal score value: -4.5565
• Maximal score value: 4.8497
• Average score: 0.0151
• Total score value: 1.7107

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	M	A	-0.0671
2	D	A	-1.9664
3	A	A	-1.0838
4	M	A	-0.3842
5	K	A	-1.9261
6	R	A	-1.6496
7	G	A	0.2074
8	L	A	1.9881
9	C	A	2.1250
10	C	A	2.8636
11	V	A	4.2067
12	L	A	4.3716
13	L	A	4.6358
14	L	A	4.8497
15	C	A	4.0381
16	G	A	3.5426
17	A	A	3.5563
18	V	A	4.0466
19	F	A	4.2939
20	V	A	3.2509
21	S	A	1.4290
22	P	A	0.1277
23	S	A	-1.0215
24	Q	A	-1.7857
25	E	A	-1.8411
26	I	A	-0.0975
27	H	A	-1.2948
28	A	A	-1.2760
29	R	A	-2.4204
30	G	A	-2.3067
31	K	A	-2.1697
32	S	A	-0.8369
33	C	A	0.0665
34	G	A	0.6871
35	V	A	1.5619
36	I	A	2.6897
37	A	A	1.5732
38	M	A	1.9173
39	P	A	0.9253
40	L	A	0.8349
41	A	A	0.1706
42	G	A	-0.7054
43	Q	A	-1.3229
44	A	A	-0.8774
45	T	A	-0.8045
46	H	A	-1.1091
47	R	A	-0.8884
48	V	A	0.7651
49	H	A	-0.1228
50	M	A	0.4891
51	E	A	-0.6153
52	V	A	0.8865
53	M	A	0.3740
54	P	A	-1.3740
55	E	A	-3.0830
56	E	A	-4.2297
57	E	A	-4.5565
58	E	A	-4.1673
59	N	A	-2.8678
60	S	A	-1.3341
61	A	A	-0.0010
62	F	A	0.8398
63	E	A	-0.5940
64	S	A	0.0753
65	V	A	0.8006
66	P	A	-0.0231
67	N	A	-0.7552
68	S	A	-0.1102
69	V	A	0.6797
70	Q	A	-0.8816
71	S	A	-0.8210
72	P	A	-1.1608
73	E	A	-1.8944
74	L	A	-0.6818
75	D	A	-2.2344
76	P	A	-1.8535
77	E	A	-2.5085
78	S	A	-1.6996
79	T	A	-1.5120
80	Q	A	-1.5001
81	P	A	-0.5860
82	S	A	-0.0719
83	L	A	0.9383
84	P	A	0.1499
85	G	A	-0.2689
86	T	A	-0.2063
87	T	A	-0.3918
88	S	A	-0.4115
89	G	A	-0.3480
90	S	A	0.0654
91	L	A	1.2475
92	G	A	0.5211
93	S	A	0.7189
94	V	A	1.5226
95	P	A	0.2503
96	G	A	-0.1671
97	A	A	0.0151
98	P	A	-0.4446
99	A	A	-0.2884
100	P	A	-0.3810
101	P	A	-0.3845
102	A	A	0.0145
103	A	A	0.2198
104	S	A	0.5492
105	Y	A	1.2691
106	P	A	0.6682
107	Y	A	1.1584
108	D	A	-0.4952
109	V	A	0.8131
110	P	A	-0.2086
111	D	A	-1.0090
112	Y	A	0.6352
113	A	A	0.1642