Project name: Irisin_mono_A4D

Chain sequence(s)	A: SPSAPVNVTVRHLKANSAVVSWDVLEDEVVIGFAISQQKKDVRMLRFIQEVNTTTRSCALWDLEEDTEYIVHVQAISIQGQSPASEPVLFKTPR
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
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]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e6fec7d15f0e484/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)

• Minimal score value: -4.6105
• Maximal score value: 1.5879
• Average score: -0.7935
• Total score value: -74.5881

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	S	A	-0.6552
2	P	A	0.0000
3	S	A	-0.3158
4	A	A	-0.3898
5	P	A	0.0000
6	V	A	-0.1056
7	N	A	-1.1172
8	V	A	-0.6966
9	T	A	-0.2048
10	V	A	-0.1920
11	R	A	-1.5641
12	H	A	-1.6708
13	L	A	-1.6163
14	K	A	-3.1753
15	A	A	-3.4904
16	N	A	-3.0005
17	S	A	-1.6123
18	A	A	0.0000
19	V	A	-0.2745
20	V	A	0.0000
21	S	A	0.0000
22	W	A	0.0000
23	D	A	-0.8127
24	V	A	-0.1916
25	L	A	-0.4933
26	E	A	-2.3131
27	D	A	-2.2899
28	E	A	-0.6920
29	V	A	1.4877
30	V	A	1.0996
31	I	A	0.8367
32	G	A	0.0000
33	F	A	0.0000
34	A	A	-0.4575
35	I	A	0.0000
36	S	A	0.2268
37	Q	A	0.0000
38	Q	A	-0.8011
39	K	A	-2.1585
40	K	A	-2.4833
41	D	A	-2.4489
42	V	A	-0.8916
43	R	A	-1.4588
44	M	A	0.1409
45	L	A	0.6564
46	R	A	-0.3534
47	F	A	1.1233
48	I	A	-0.0138
49	Q	A	-0.9988
50	E	A	-1.6017
51	V	A	-0.1647
52	N	A	-0.7942
53	T	A	-0.5739
54	T	A	-0.1855
55	T	A	-0.7748
56	R	A	-1.1812
57	S	A	-0.6107
58	C	A	-0.3864
59	A	A	0.2609
60	L	A	0.0000
61	W	A	-0.3174
62	D	A	-2.0793
63	L	A	0.0000
64	E	A	-4.1396
65	E	A	-4.6105
66	D	A	-3.9520
67	T	A	-3.3776
68	E	A	-2.6030
69	Y	A	0.0000
70	I	A	-0.0963
71	V	A	0.0000
72	H	A	-0.2732
73	V	A	0.0000
74	Q	A	-0.8634
75	A	A	0.0000
76	I	A	0.0000
77	S	A	0.0000
78	I	A	1.5879
79	Q	A	-0.3875
80	G	A	-0.6316
81	Q	A	-1.3623
82	S	A	0.0000
83	P	A	-0.8433
84	A	A	-0.7657
85	S	A	0.0000
86	E	A	-1.7685
87	P	A	-0.5461
88	V	A	0.3814
89	L	A	0.9349
90	F	A	-0.2127
91	K	A	-2.6939
92	T	A	0.0000
93	P	A	-3.1090
94	R	A	-3.4791

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.4966	2.9121
4.5	-0.5926	2.6966
5.0	-0.716	2.5846
5.5	-0.8444	2.5846
6.0	-0.9553	2.5846
6.5	-1.031	2.5846
7.0	-1.068	2.5846
7.5	-1.0788	2.5846
8.0	-1.0765	2.5846
8.5	-1.0656	2.5846
9.0	-1.0442	2.5846