Project name: 13593b0c46d01c4

Chain sequence(s)	A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGGSGGPQGIWGQGSGKPVEAAAKFVAPFP
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.         (00:00:02)
[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                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/13593b0c46d01c4/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)

• Minimal score value: -2.5416
• Maximal score value: 4.0157
• Average score: 0.2134
• Total score value: 14.0854

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	M	A	-0.4885
2	K	A	-2.1016
3	K	A	-2.5416
4	K	A	-1.8964
5	I	A	0.1619
6	I	A	0.9093
7	S	A	0.5773
8	A	A	1.4958
9	I	A	3.3089
10	L	A	3.7935
11	M	A	3.5709
12	S	A	2.9900
13	T	A	3.0823
14	V	A	4.0157
15	I	A	3.9495
16	L	A	3.0887
17	S	A	1.7523
18	A	A	1.4879
19	A	A	1.3013
20	A	A	0.7101
21	P	A	0.3474
22	L	A	1.1795
23	S	A	0.1969
24	G	A	-0.1275
25	A	A	0.1026
26	S	A	0.0005
27	A	A	-0.1651
28	A	A	0.0011
29	C	A	-0.4196
30	T	A	-0.3470
31	G	A	-0.6513
32	S	A	-1.0499
33	T	A	-1.3385
34	Q	A	-2.1007
35	H	A	-1.8451
36	Q	A	-2.2556
37	C	A	-1.2088
38	G	A	-1.4400
39	G	A	-1.3089
40	S	A	-1.1779
41	G	A	-1.2196
42	G	A	-1.4453
43	P	A	-1.1777
44	Q	A	-1.4445
45	G	A	0.2412
46	I	A	1.6862
47	W	A	0.9170
48	G	A	-0.0970
49	Q	A	-1.3210
50	G	A	-1.4289
51	S	A	-1.2503
52	G	A	-1.4058
53	K	A	-1.8021
54	P	A	-0.4236
55	V	A	0.6409
56	E	A	-1.5926
57	A	A	-0.4351
58	A	A	0.3857
59	A	A	0.0760
60	K	A	-0.4897
61	F	A	2.0162
62	V	A	2.5239
63	A	A	1.6003
64	P	A	1.3667
65	F	A	1.9784
66	P	A	0.6267

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	1.0232	6.3333
4.5	1.0138	6.3333
5.0	1.0133	6.3333
5.5	1.0377	6.3333
6.0	1.0975	6.3333
6.5	1.1876	6.3333
7.0	1.2953	6.3333
7.5	1.4106	6.3333
8.0	1.5284	6.3333
8.5	1.6462	6.3333
9.0	1.7614	6.3333