Project name: 1014

Chain sequence(s)	A: DAADKAIIIAAAKLLAEDSSLSLAEIASKLGISTGTLYRIFKKYNITSRLHLVTKALQLS
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]                                                (00:00:01)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/30f4a2d55b03f1b/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)

• Minimal score value: -3.2826
• Maximal score value: 0.7999
• Average score: -0.7984
• Total score value: -47.9039

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	D	A	-2.1277
2	A	A	-0.9882
3	A	A	-0.6791
4	D	A	-1.2916
5	K	A	-0.9184
6	A	A	-0.2267
7	I	A	-0.0102
8	I	A	0.0000
9	I	A	0.0964
10	A	A	-0.3715
11	A	A	0.0000
12	A	A	0.0000
13	K	A	-1.8083
14	L	A	-1.6690
15	L	A	0.0000
16	A	A	-1.5500
17	E	A	-2.6585
18	D	A	-2.1087
19	S	A	-1.3974
20	S	A	-0.9055
21	L	A	-0.8081
22	S	A	-0.6577
23	L	A	-0.4626
24	A	A	-0.7125
25	E	A	-1.7477
26	I	A	0.0000
27	A	A	0.0000
28	S	A	-1.4887
29	K	A	-2.0201
30	L	A	-0.7734
31	G	A	-0.9324
32	I	A	-0.1943
33	S	A	-0.4695
34	T	A	-0.4457
35	G	A	-0.4406
36	T	A	-0.7237
37	L	A	0.0000
38	Y	A	-1.0849
39	R	A	-2.7036
40	I	A	0.0000
41	F	A	-1.9493
42	K	A	-3.2694
43	K	A	-3.2826
44	Y	A	-2.0289
45	N	A	-2.5061
46	I	A	0.0000
47	T	A	-0.7623
48	S	A	-0.3622
49	R	A	-0.2262
50	L	A	0.7999
51	H	A	-0.3272
52	L	A	0.0000
53	V	A	0.3179
54	T	A	0.1849
55	K	A	-0.4324
56	A	A	0.0000
57	L	A	0.7114
58	Q	A	-0.4656
59	L	A	-0.0458
60	S	A	0.0199

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	-1.2197	0.9981
4.5	-1.2711	0.8553
5.0	-1.3283	0.6963
5.5	-1.3755	0.5717
6.0	-1.3938	0.5274
6.5	-1.3722	0.5871
7.0	-1.3158	0.6782
7.5	-1.2365	0.7774
8.0	-1.1432	0.8797
8.5	-1.0396	0.9827
9.0	-0.9266	1.0854