Project name: NPY_WT [mutate: HN26A]

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
Mutated residues	HN26A
Energy difference between WT (input) and mutated protein (by FoldX)	0.321609 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4f284d543500800/tmp/folded.pdb                (00:00:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:35)

• Minimal score value: -2.2259
• Maximal score value: 2.0412
• Average score: -0.4796
• Total score value: -17.2652

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	-1.9844
7	N	A	-1.1932
8	P	A	-0.4836
9	G	A	-0.8328
10	E	A	-2.2259
11	D	A	-2.1086
12	A	A	-0.2844
13	P	A	-0.3925
14	A	A	-0.2869
15	E	A	-2.0189
16	D	A	-1.5321
17	M	A	0.6114
18	A	A	-0.3444
19	R	A	-1.7957
20	Y	A	0.6287
21	Y	A	1.4141
22	S	A	0.0678
23	A	A	0.2211
24	L	A	0.9793
25	R	A	-1.6010
26	N	A	-1.1738	mutated: HN26A
27	Y	A	1.3255
28	I	A	2.0412
29	N	A	-0.8548
30	L	A	0.5971
31	I	A	0.7482
32	T	A	-0.2118
33	R	A	-1.9912
34	Q	A	-1.7873
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	-0.2142	3.0407
4.5	-0.2756	3.0407
5.0	-0.347	3.0407
5.5	-0.4185	3.0407
6.0	-0.4826	3.0407
6.5	-0.535	3.0407
7.0	-0.5748	3.0406
7.5	-0.6054	3.0406
8.0	-0.6295	3.0405
8.5	-0.6463	3.0402
9.0	-0.653	3.0393