Project name: NPY_Teste1

Chain sequence(s)	A: YPSKPDNPGEDAPAEDMARYYSALRHYINLITRQRY
Selected Chain(s)	A
Distance of aggregation	5 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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:00:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/79d75e04520a38/tmp/folded.pdb                 (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)

• Minimal score value: -2.2259
• Maximal score value: 2.0519
• Average score: -0.4778
• Total score value: -17.1998

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	Y	A	1.2697
2	P	A	-0.0492
3	S	A	-0.5159
4	K	A	-1.7740
5	P	A	-0.8783
6	D	A	-1.9981
7	N	A	-1.2697
8	P	A	-0.4970
9	G	A	-0.8328
10	E	A	-2.2259
11	D	A	-2.1086
12	A	A	-0.2824
13	P	A	-0.3479
14	A	A	-0.2847
15	E	A	-1.9685
16	D	A	-1.2858
17	M	A	0.5852
18	A	A	-0.3562
19	R	A	-1.7728
20	Y	A	0.5818
21	Y	A	1.4071
22	S	A	0.0557
23	A	A	0.2257
24	L	A	0.9743
25	R	A	-1.6719
26	H	A	-1.1076
27	Y	A	1.3426
28	I	A	2.0519
29	N	A	-0.8384
30	L	A	0.4479
31	I	A	0.7492
32	T	A	-0.2055
33	R	A	-1.9878
34	Q	A	-1.7833
35	R	A	-1.8207
36	Y	A	0.9721

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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.3159	3.0505
4.5	-0.3717	3.0505
5.0	-0.4355	3.0505
5.5	-0.4967	3.0505
6.0	-0.5495	3.0505
6.5	-0.5935	3.0505
7.0	-0.6285	3.0505
7.5	-0.6557	3.0505
8.0	-0.6767	3.0504
8.5	-0.6902	3.0501
9.0	-0.6941	3.0492