Project name: Diptericin

Chain sequence(s)	A: YPMPDDMTMKPTPPPQYPLNLQGGGGGQSGDGFGFAVQGHQKVWTSDNGRHEIGLNGGYGQHLGGPYGNSEPSWKVGSTYTYRFPNF
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                                          (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:35)

• Minimal score value: -2.7235
• Maximal score value: 1.5546
• Average score: -0.4371
• Total score value: -38.0317

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
20	Y	A	1.4517
21	P	A	0.5746
22	M	A	0.4101
23	P	A	-0.8967
24	D	A	-2.2702
25	D	A	-2.1140
26	M	A	-0.3955
27	T	A	-0.3281
28	M	A	0.0990
29	K	A	-1.4321
30	P	A	-0.9618
31	T	A	-0.7154
32	P	A	-1.0234
33	P	A	-0.7089
34	P	A	-0.7248
35	Q	A	-0.8539
36	Y	A	0.6555
37	P	A	0.3164
38	L	A	0.1344
39	N	A	-0.9398
40	L	A	0.2148
41	Q	A	-1.1611
42	G	A	-0.8742
43	G	A	-1.0699
44	G	A	-0.4619
45	G	A	-0.6427
46	G	A	-1.0146
47	Q	A	-1.8675
48	S	A	-1.4002
49	G	A	-1.6255
50	D	A	-1.9340
51	G	A	-0.9384
52	F	A	0.2839
53	G	A	-0.0859
54	F	A	0.4291
55	A	A	-0.1846
56	V	A	0.0367
57	Q	A	-1.0624
58	G	A	-0.6405
59	H	A	-1.0473
60	Q	A	-0.8874
61	K	A	-0.9333
62	V	A	0.7256
63	W	A	0.7486
64	T	A	-0.4667
65	S	A	-1.4459
66	D	A	-2.6547
67	N	A	-2.7235
68	G	A	-1.9064
69	R	A	-1.5908
70	H	A	-0.6248
71	E	A	-0.0626
72	I	A	1.0110
73	G	A	0.0000
74	L	A	0.8117
75	N	A	-0.4809
76	G	A	0.0634
77	G	A	-0.3458
78	Y	A	0.3437
79	G	A	-0.3703
80	Q	A	-0.4330
81	H	A	-0.7293
82	L	A	-0.3943
83	G	A	-0.6304
84	G	A	-1.0651
85	P	A	-0.4315
86	Y	A	0.4488
87	G	A	-0.7983
88	N	A	-1.4901
89	S	A	-1.6634
90	E	A	-2.2277
91	P	A	-1.0543
92	S	A	-0.5709
93	W	A	0.3896
94	K	A	-0.5343
95	V	A	1.0153
96	G	A	0.3405
97	S	A	0.5965
98	T	A	0.6895
99	Y	A	1.5546
100	T	A	0.7001
101	Y	A	0.9989
102	R	A	-0.4409
103	F	A	1.3130
104	P	A	0.4205
105	N	A	-0.0036
106	F	A	1.5263