Project name: 814eed52ee5caa1

Chain sequence(s)	A: HMSKKQITIYVNGEKKIIEDSQTIESFLKSLNLNKNNIAIEVNREIVNKSNYKNSILIDKDTIEIVNFIG
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                                          (00:03:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/814eed52ee5caa1/tmp/folded.pdb                (00:03:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:22)

• Minimal score value: -3.51
• Maximal score value: 2.2708
• Average score: -1.1297
• Total score value: -79.0772

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	-0.7634
2	M	A	-0.2125
3	S	A	-1.5364
4	K	A	-3.2039
5	K	A	-3.5100
6	Q	A	-2.5747
7	I	A	0.0000
8	T	A	-0.4905
9	I	A	0.0000
10	Y	A	-1.7009
11	V	A	0.0000
12	N	A	-2.4059
13	G	A	-2.3281
14	E	A	-2.9891
15	K	A	-2.2338
16	K	A	-0.6603
17	I	A	0.6813
18	I	A	0.0000
19	E	A	-2.2864
20	D	A	-1.7900
21	S	A	-0.7359
22	Q	A	-0.5881
23	T	A	-0.8361
24	I	A	0.0000
25	E	A	-1.8634
26	S	A	-1.2795
27	F	A	0.0000
28	L	A	0.0000
29	K	A	-2.3411
30	S	A	-1.1028
31	L	A	-0.6803
32	N	A	-1.7819
33	L	A	-1.6192
34	N	A	-2.7097
35	K	A	-2.7985
36	N	A	-2.5476
37	N	A	-1.6264
38	I	A	0.0000
39	A	A	-0.3757
40	I	A	0.0000
41	E	A	-1.6504
42	V	A	-1.6100
43	N	A	-2.8149
44	R	A	-3.1675
45	E	A	-2.5361
46	I	A	-0.2305
47	V	A	-0.9837
48	N	A	-1.8408
49	K	A	-2.3689
50	S	A	-2.1652
51	N	A	-2.8499
52	Y	A	0.0000
53	K	A	-2.8159
54	N	A	-2.3984
55	S	A	-1.0052
56	I	A	0.6529
57	L	A	0.0000
58	I	A	1.0373
59	D	A	-0.6839
60	K	A	-1.6698
61	D	A	0.0000
62	T	A	-2.0868
63	I	A	0.0000
64	E	A	-1.9776
65	I	A	-0.3904
66	V	A	0.4670
67	N	A	0.0938
68	F	A	1.8150
69	I	A	2.2708
70	G	A	0.7227

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	-1.3045	4.7034
4.5	-1.3671	4.7034
5.0	-1.4455	4.7034
5.5	-1.5164	4.7034
6.0	-1.5496	4.7034
6.5	-1.5217	4.7034
7.0	-1.4346	4.7034
7.5	-1.3099	4.7034
8.0	-1.1674	4.7034
8.5	-1.0169	4.7034
9.0	-0.8627	4.7034