Project name: 20541243e8e8a28

Chain sequence(s)	A: HMDTYEEVQYHKRISATPGEKSALGTWTGQRGESMFIPTDPDIQVLLRQKGLEGITYKDGIPDFSKFA
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/20541243e8e8a28/tmp/folded.pdb                (00:02:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:10)

• Minimal score value: -3.0301
• Maximal score value: 1.1122
• Average score: -0.944
• Total score value: -64.1904

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	-1.2981
2	M	A	-1.1606
3	D	A	-1.9553
4	T	A	-1.0767
5	Y	A	-0.0423
6	E	A	-2.1685
7	E	A	-2.2135
8	V	A	-1.1997
9	Q	A	-1.6569
10	Y	A	-1.7271
11	H	A	-2.1744
12	K	A	-2.5025
13	R	A	-1.3065
14	I	A	-1.0517
15	S	A	-1.0697
16	A	A	-0.4433
17	T	A	0.0000
18	P	A	-0.5346
19	G	A	-1.4820
20	E	A	-3.0301
21	K	A	-2.4802
22	S	A	-0.8941
23	A	A	0.0631
24	L	A	1.1122
25	G	A	0.0000
26	T	A	-0.3952
27	W	A	-0.9763
28	T	A	-0.4408
29	G	A	-1.2861
30	Q	A	-2.0909
31	R	A	-2.1141
32	G	A	0.0000
33	E	A	-1.7599
34	S	A	-1.1795
35	M	A	-0.7178
36	F	A	0.0000
37	I	A	0.1426
38	P	A	0.0000
39	T	A	-0.1702
40	D	A	-0.8029
41	P	A	-0.7999
42	D	A	-1.1892
43	I	A	0.0043
44	Q	A	-0.6158
45	V	A	0.3266
46	L	A	0.2626
47	L	A	0.0000
48	R	A	-2.3615
49	Q	A	-1.9151
50	K	A	-2.0318
51	G	A	-1.9341
52	L	A	-1.6537
53	E	A	-1.9163
54	G	A	0.0000
55	I	A	-0.0656
56	T	A	-0.4228
57	Y	A	-1.0088
58	K	A	-2.3515
59	D	A	-2.1152
60	G	A	0.0000
61	I	A	0.3085
62	P	A	-0.3371
63	D	A	-1.0898
64	F	A	0.7145
65	S	A	-0.5040
66	K	A	-1.3699
67	F	A	-0.1146
68	A	A	0.0734

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	-0.5095	3.4281
4.5	-0.6346	3.2392
5.0	-0.7839	3.0408
5.5	-0.9299	2.8489
6.0	-1.0486	2.6817
6.5	-1.1227	2.556
7.0	-1.1514	2.471
7.5	-1.1496	2.4137
8.0	-1.1304	2.382
8.5	-1.0962	2.3911
9.0	-1.0431	2.4569