Project name: 3948d49293e1a35

Chain sequence(s)	A: HMNKYTFTVLGSGGIELLDVESREQIYIEQDHKKYDWLLGNTGRVITISGTRWNSSKDYNNYYGV
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3948d49293e1a35/tmp/folded.pdb                (00:02:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:50)

• Minimal score value: -3.7501
• Maximal score value: 1.5219
• Average score: -0.917
• Total score value: -59.6067

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	-0.6772
2	M	A	0.0634
3	N	A	-0.5856
4	K	A	-0.7275
5	Y	A	0.0000
6	T	A	-0.5579
7	F	A	0.0000
8	T	A	0.5948
9	V	A	1.1608
10	L	A	0.6891
11	G	A	-0.1581
12	S	A	-0.4008
13	G	A	-0.5280
14	G	A	-0.7613
15	I	A	0.0000
16	E	A	0.3594
17	L	A	0.0000
18	L	A	-1.1503
19	D	A	0.0000
20	V	A	-1.5693
21	E	A	-2.6117
22	S	A	-2.5223
23	R	A	-3.0353
24	E	A	-3.1688
25	Q	A	-1.7113
26	I	A	0.0306
27	Y	A	0.8385
28	I	A	0.0000
29	E	A	-3.0074
30	Q	A	-3.6698
31	D	A	-3.7501
32	H	A	-3.0811
33	K	A	-3.1626
34	K	A	-2.3767
35	Y	A	0.0000
36	D	A	-2.4525
37	W	A	-0.9865
38	L	A	0.0000
39	L	A	-0.2440
40	G	A	-0.8100
41	N	A	-1.0217
42	T	A	-0.3659
43	G	A	-1.0783
44	R	A	-1.7406
45	V	A	0.0000
46	I	A	0.0000
47	T	A	-0.4935
48	I	A	-0.5765
49	S	A	-0.8348
50	G	A	-1.0216
51	T	A	-1.1138
52	R	A	-1.8774
53	W	A	-0.9785
54	N	A	-0.9433
55	S	A	-0.9990
56	S	A	-1.2759
57	K	A	-2.1966
58	D	A	-1.4527
59	Y	A	-0.2892
60	N	A	-1.4545
61	N	A	-1.3328
62	Y	A	-0.4027
63	Y	A	0.2239
64	G	A	0.0663
65	V	A	1.5219

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	-0.9363	1.5813
4.5	-0.9972	1.5813
5.0	-1.0782	1.5813
5.5	-1.165	1.5813
6.0	-1.2388	1.5813
6.5	-1.2847	1.5813
7.0	-1.3007	1.5813
7.5	-1.2951	1.5813
8.0	-1.277	1.5813
8.5	-1.2509	1.5812
9.0	-1.2163	1.5809