Project name: 8f6e86d0d5f8494

Chain sequence(s)	A: HMNEIILGTRIRQRRREMGTTQSDLAKKIGISASYLNLIEWNKRRIAGTLLKKIADALELSLNSL
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]                                                (00:00:02)
[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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8f6e86d0d5f8494/tmp/folded.pdb                (00:03:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:43)

• Minimal score value: -3.5705
• Maximal score value: 1.2322
• Average score: -1.1719
• Total score value: -76.1707

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	H	A	-0.8944
2	M	A	0.2824
3	N	A	-0.7281
4	E	A	-1.0971
5	I	A	0.7315
6	I	A	1.2322
7	L	A	0.0403
8	G	A	0.0000
9	T	A	-0.2637
10	R	A	-1.3888
11	I	A	0.0000
12	R	A	-2.0035
13	Q	A	-3.0482
14	R	A	-2.7069
15	R	A	0.0000
16	R	A	-3.5705
17	E	A	-3.1682
18	M	A	-1.8685
19	G	A	-1.7610
20	T	A	-1.5694
21	T	A	-1.4343
22	Q	A	-1.7887
23	S	A	-1.8981
24	D	A	-2.8495
25	L	A	0.0000
26	A	A	0.0000
27	K	A	-3.2543
28	K	A	-3.2970
29	I	A	0.0000
30	G	A	-1.7896
31	I	A	-0.6489
32	S	A	-0.7031
33	A	A	-0.8173
34	S	A	-0.1682
35	Y	A	-0.0909
36	L	A	0.0000
37	N	A	-0.6359
38	L	A	-0.8617
39	I	A	0.0000
40	E	A	0.0000
41	W	A	0.4505
42	N	A	-1.2050
43	K	A	-2.4815
44	R	A	-3.3215
45	R	A	-2.9846
46	I	A	-1.5519
47	A	A	-0.7719
48	G	A	-1.0435
49	T	A	-1.0193
50	L	A	-1.2991
51	L	A	-1.3716
52	K	A	-2.7031
53	K	A	-3.3744
54	I	A	0.0000
55	A	A	0.0000
56	D	A	-3.2282
57	A	A	0.0000
58	L	A	0.0000
59	E	A	-2.4001
60	L	A	-1.4160
61	S	A	-1.1727
62	L	A	-1.0862
63	N	A	-0.9938
64	S	A	-0.7098
65	L	A	-0.4676

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	-1.5528	2.3809
4.5	-1.6061	2.3197
5.0	-1.6729	2.2381
5.5	-1.7364	2.1498
6.0	-1.7764	2.1025
6.5	-1.7792	2.213
7.0	-1.7455	2.3539
7.5	-1.6856	2.5084
8.0	-1.6106	2.6677
8.5	-1.5265	2.828
9.0	-1.4339	2.987