Project name: Npl3 RRM 1.3

Chain sequence(s)	A: PAKRYRITMKNLPEGCSWQDLKDLARENSLETTFSSVNTRDFDGTGALEFPSEEILVEALERLNNIEFRGSVITVERDDN
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)

• Minimal score value: -4.0802
• Maximal score value: 0.9359
• Average score: -1.3235
• Total score value: -105.8787

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
25	P	A	-0.8131
26	A	A	-0.7789
27	K	A	-1.7834
28	R	A	-2.6722
29	Y	A	0.0000
30	R	A	-2.7885
31	I	A	0.0000
32	T	A	-1.7382
33	M	A	0.0000
34	K	A	-0.8567
35	N	A	-0.0088
36	L	A	0.9359
37	P	A	0.2565
38	E	A	0.0000
39	G	A	-1.3250
40	C	A	0.0000
41	S	A	-1.1435
42	W	A	-0.8871
43	Q	A	-1.8393
44	D	A	-1.6877
45	L	A	0.0000
46	K	A	-2.3411
47	D	A	-2.7051
48	L	A	0.0000
49	A	A	0.0000
50	R	A	-3.6441
51	E	A	-3.3243
52	N	A	-2.7209
53	S	A	-2.2046
54	L	A	0.0000
55	E	A	-2.0714
56	T	A	0.0000
57	T	A	0.2716
58	F	A	0.7766
59	S	A	0.1320
60	S	A	-0.3364
61	V	A	-1.2495
62	N	A	-2.2921
63	T	A	-2.0533
64	R	A	-3.2802
65	D	A	-2.8218
66	F	A	-0.8834
67	D	A	-2.1509
68	G	A	0.0000
69	T	A	-1.2892
70	G	A	0.0000
71	A	A	0.0000
72	L	A	0.0000
73	E	A	0.0000
74	F	A	-0.7603
75	P	A	-1.3319
76	S	A	-1.2676
77	E	A	-1.7729
78	E	A	-1.6849
79	I	A	-1.0959
80	L	A	0.0000
81	V	A	-0.4865
82	E	A	-1.7247
83	A	A	0.0000
84	L	A	-1.9665
85	E	A	-2.8980
86	R	A	-3.0376
87	L	A	0.0000
88	N	A	-2.9188
89	N	A	-2.3733
90	I	A	-2.0692
91	E	A	-2.4730
92	F	A	0.0000
93	R	A	-2.4970
94	G	A	-1.7538
95	S	A	-1.0936
96	V	A	-1.2275
97	I	A	0.0000
98	T	A	-1.4981
99	V	A	0.0000
100	E	A	-3.1533
101	R	A	-3.9128
102	D	A	-3.9437
103	D	A	-4.0802
104	N	A	-3.5395