Project name: eca31dd91a579cf

Chain sequence(s)	A: HMYKDIYNLLTKKEYEIAFLIGEGKSNKEISSLLYITEGTVKNHVTNILSKLELRDRTQLALLINQ
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eca31dd91a579cf/tmp/folded.pdb                (00:03:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:52)

• Minimal score value: -3.0274
• Maximal score value: 1.7398
• Average score: -0.982
• Total score value: -64.8141

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	-1.2425
2	M	A	-0.6282
3	Y	A	-0.5546
4	K	A	-1.9474
5	D	A	-1.8178
6	I	A	0.0000
7	Y	A	-0.6922
8	N	A	-1.3050
9	L	A	-0.0478
10	L	A	0.0000
11	T	A	-1.0402
12	K	A	-2.1259
13	K	A	-1.6533
14	E	A	0.0000
15	Y	A	-0.3907
16	E	A	-0.8721
17	I	A	0.0000
18	A	A	0.0000
19	F	A	0.2284
20	L	A	0.0000
21	I	A	0.0000
22	G	A	-1.0628
23	E	A	-2.1266
24	G	A	-1.7763
25	K	A	-1.8103
26	S	A	-2.1858
27	N	A	-2.5583
28	K	A	-3.0274
29	E	A	-2.1433
30	I	A	0.0000
31	S	A	0.0000
32	S	A	0.0372
33	L	A	1.3249
34	L	A	0.9802
35	Y	A	1.7398
36	I	A	0.7825
37	T	A	-0.8581
38	E	A	-2.7072
39	G	A	-2.0676
40	T	A	-1.4879
41	V	A	0.0000
42	K	A	-2.8744
43	N	A	-2.5424
44	H	A	-1.8721
45	V	A	0.0000
46	T	A	-1.8426
47	N	A	-1.9904
48	I	A	0.0000
49	L	A	-1.6974
50	S	A	-1.7334
51	K	A	-1.1838
52	L	A	-1.1462
53	E	A	-2.4838
54	L	A	-2.0106
55	R	A	-2.6373
56	D	A	-2.0953
57	R	A	-1.5104
58	T	A	-0.8159
59	Q	A	-1.0648
60	L	A	0.0000
61	A	A	-0.5236
62	L	A	0.5047
63	L	A	0.2506
64	I	A	0.0000
65	N	A	-1.3493
66	Q	A	-1.1594

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	-1.1395	2.0813
4.5	-1.1972	2.0109
5.0	-1.2688	1.9478
5.5	-1.3363	1.8773
6.0	-1.3787	1.8106
6.5	-1.38	1.7584
7.0	-1.3382	1.7274
7.5	-1.2646	1.7134
8.0	-1.1732	1.7077
8.5	-1.0721	1.7043
9.0	-0.965	1.6981