Project name: Defensin

Chain sequence(s)	A: QPVSDVDPIPEDHVLVHEDAHQEVLQHSRQKRATCDLLSKWNWNHTACAGHCIAKGFKGGYCNDKAVCVCRN
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:37)

• Minimal score value: -3.7259
• Maximal score value: 2.2701
• Average score: -0.8319
• Total score value: -59.894

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
21	Q	A	-0.9136
22	P	A	-0.2130
23	V	A	1.0562
24	S	A	-0.1308
25	D	A	-1.0858
26	V	A	0.1751
27	D	A	-1.0088
28	P	A	-0.1198
29	I	A	0.8501
30	P	A	-1.1293
31	E	A	-2.3835
32	D	A	-2.2940
33	H	A	-0.8337
34	V	A	1.6510
35	L	A	2.2701
36	V	A	1.7394
37	H	A	-0.9114
38	E	A	-2.5481
39	D	A	-3.0997
40	A	A	-2.0557
41	H	A	-2.2543
42	Q	A	-2.1408
43	E	A	-1.5202
44	V	A	0.5829
45	L	A	0.8231
46	Q	A	-0.8787
47	H	A	-1.7318
48	S	A	-2.1408
49	R	A	-3.6991
50	Q	A	-3.6634
51	K	A	-3.7259
52	R	A	-3.1110
53	A	A	-1.3469
54	T	A	-0.9682
55	C	A	0.0000
56	D	A	-1.3712
57	L	A	0.5423
58	L	A	-0.0000
59	S	A	-0.9116
60	K	A	-1.2763
61	W	A	0.1920
62	N	A	-0.8602
63	W	A	0.2234
64	N	A	-0.4630
65	H	A	-0.5002
66	T	A	-0.1302
67	A	A	0.4538
68	C	A	0.0000
69	A	A	-0.0478
70	G	A	-0.0554
71	H	A	-0.0629
72	C	A	0.0000
73	I	A	0.6554
74	A	A	-0.1235
75	K	A	-1.2556
76	G	A	-0.8920
77	F	A	-0.7469
78	K	A	-1.8311
79	G	A	0.0000
80	G	A	-0.1827
81	Y	A	0.1968
82	C	A	-0.6060
83	N	A	-1.4266
84	D	A	-2.6187
85	K	A	-2.7657
86	A	A	-1.4493
87	V	A	-1.0222
88	C	A	0.0000
89	V	A	-0.1032
90	C	A	-0.8356
91	R	A	-1.9964
92	N	A	-1.8630