Project name: proteinmpnn

Chain sequence(s)	A: SSDEVYRRAKKEDEESDVDSAEFHYKRGRFYSEFGEFEEANEAYEKALSFPMTNEFKKEIKSLKPK
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                                          (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)

• Minimal score value: -5.0038
• Maximal score value: 0.0
• Average score: -1.9238
• Total score value: -126.9725

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	S	A	-0.8762
2	S	A	-1.2319
3	D	A	-2.2726
4	E	A	-2.2860
5	V	A	-0.7778
6	Y	A	0.0000
7	R	A	-3.6983
8	R	A	-3.9921
9	A	A	-3.1211
10	K	A	-3.6722
11	K	A	-4.9048
12	E	A	-5.0038
13	D	A	-3.9169
14	E	A	-4.4138
15	E	A	-4.1686
16	S	A	-2.9177
17	D	A	-2.3192
18	V	A	-0.5968
19	D	A	-1.7024
20	S	A	-1.2485
21	A	A	-1.6088
22	E	A	-2.0856
23	F	A	-1.6384
24	H	A	0.0000
25	Y	A	0.0000
26	K	A	-2.6341
27	R	A	-2.3830
28	G	A	0.0000
29	R	A	-2.1827
30	F	A	-1.5123
31	Y	A	0.0000
32	S	A	-1.4414
33	E	A	-1.5295
34	F	A	-0.0998
35	G	A	-0.7186
36	E	A	-1.0374
37	F	A	-1.0566
38	E	A	-2.5292
39	E	A	-2.9649
40	A	A	0.0000
41	N	A	-3.0216
42	E	A	-3.6649
43	A	A	0.0000
44	Y	A	0.0000
45	E	A	-3.4011
46	K	A	-2.6482
47	A	A	0.0000
48	L	A	-1.7076
49	S	A	-0.8023
50	F	A	-0.7277
51	P	A	-0.2350
52	M	A	-0.7834
53	T	A	-1.6520
54	N	A	-2.9621
55	E	A	-3.3735
56	F	A	-2.6880
57	K	A	-3.1771
58	K	A	-3.9479
59	E	A	-3.1388
60	I	A	0.0000
61	K	A	-2.9999
62	S	A	-1.8100
63	L	A	-1.0315
64	K	A	-1.7115
65	P	A	-1.1934
66	K	A	-1.7520