Project name: 19ec3b29d1633ef

Chain sequence(s)	A: HMKTINELTPAKKEFVILASKKFGDGATLTRNEINEFAKSAGISSPSWLKKDEYRVGHGQYQLPT
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/19ec3b29d1633ef/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)

• Minimal score value: -3.6598
• Maximal score value: 0.1575
• Average score: -1.2845
• Total score value: -83.492

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	-1.0875
2	M	A	-1.1120
3	K	A	-1.5124
4	T	A	-1.2339
5	I	A	-1.1187
6	N	A	-2.0952
7	E	A	-2.3861
8	L	A	0.0000
9	T	A	-1.1554
10	P	A	-1.2982
11	A	A	-1.0424
12	K	A	-1.2696
13	K	A	-1.5575
14	E	A	-1.5435
15	F	A	0.0000
16	V	A	0.0000
17	I	A	-0.3413
18	L	A	-0.3800
19	A	A	0.0000
20	S	A	-1.6436
21	K	A	-2.3049
22	K	A	-2.2528
23	F	A	-1.2077
24	G	A	-1.6039
25	D	A	-2.2792
26	G	A	-1.0484
27	A	A	-1.0813
28	T	A	-0.5478
29	L	A	0.0000
30	T	A	-2.5737
31	R	A	-3.4931
32	N	A	-3.3345
33	E	A	-2.9953
34	I	A	0.0000
35	N	A	-3.0186
36	E	A	-3.6598
37	F	A	0.0000
38	A	A	0.0000
39	K	A	-2.7835
40	S	A	-1.6684
41	A	A	-0.9780
42	G	A	-1.2105
43	I	A	-0.8787
44	S	A	-0.7383
45	S	A	-1.0647
46	P	A	0.0000
47	S	A	-0.8759
48	W	A	-0.8320
49	L	A	0.0000
50	K	A	-2.4074
51	K	A	-3.0090
52	D	A	-3.0625
53	E	A	-2.2601
54	Y	A	0.0000
55	R	A	-2.3184
56	V	A	0.1575
57	G	A	-0.7171
58	H	A	-1.4343
59	G	A	-1.8742
60	Q	A	-1.9581
61	Y	A	0.0000
62	Q	A	-0.7745
63	L	A	0.0000
64	P	A	0.0000
65	T	A	-0.6256

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	-1.4828	1.1436
4.5	-1.5712	1.0384
5.0	-1.6732	0.9011
5.5	-1.7655	0.7624
6.0	-1.822	0.6564
6.5	-1.8253	0.6119
7.0	-1.7804	0.6332
7.5	-1.7064	0.6977
8.0	-1.6165	0.7815
8.5	-1.5139	0.8721
9.0	-1.4006	0.964