Project name: 4fd8fcaa3a521ea

Chain sequence(s)	A: MKKKIISAILMSTVILSAAAPLSGVYAACTGSTQHQCGEAEAKPQGIWGGEKGEAEAKGPLGGQPR
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                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4fd8fcaa3a521ea/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)

• Minimal score value: -3.4582
• Maximal score value: 4.0657
• Average score: -0.3073
• Total score value: -20.2795

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	-0.4960
2	K	A	-2.0964
3	K	A	-2.5466
4	K	A	-1.7113
5	I	A	0.3000
6	I	A	0.8832
7	S	A	0.5641
8	A	A	1.5200
9	I	A	3.4079
10	L	A	3.8828
11	M	A	3.7181
12	S	A	3.1521
13	T	A	3.1743
14	V	A	4.0657
15	I	A	3.8788
16	L	A	3.1737
17	S	A	1.9521
18	A	A	1.7385
19	A	A	1.6465
20	A	A	0.9164
21	P	A	0.8804
22	L	A	1.7043
23	S	A	1.1212
24	G	A	1.0711
25	V	A	2.4196
26	Y	A	2.3018
27	A	A	1.2193
28	A	A	1.0326
29	C	A	0.9635
30	T	A	0.0380
31	G	A	-0.5725
32	S	A	-1.0655
33	T	A	-1.3929
34	Q	A	-2.6159
35	H	A	-2.7193
36	Q	A	-3.0168
37	C	A	-2.4854
38	G	A	-2.9816
39	E	A	-3.3959
40	A	A	-2.6132
41	E	A	-3.2497
42	A	A	-2.3941
43	K	A	-3.1100
44	P	A	-1.9247
45	Q	A	-1.6455
46	G	A	-0.1519
47	I	A	1.9281
48	W	A	1.7207
49	G	A	-0.1472
50	G	A	-1.5031
51	E	A	-3.3306
52	K	A	-3.4582
53	G	A	-2.8315
54	E	A	-3.1070
55	A	A	-2.4112
56	E	A	-2.8088
57	A	A	-2.0476
58	K	A	-2.3369
59	G	A	-1.3427
60	P	A	-0.2113
61	L	A	0.8145
62	G	A	-0.2717
63	G	A	-1.2364
64	Q	A	-2.0895
65	P	A	-1.8458
66	R	A	-2.3041

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	0.3073	4.8744
4.5	0.2608	4.8744
5.0	0.2076	4.8744
5.5	0.171	4.8744
6.0	0.1733	4.8744
6.5	0.2198	4.8744
7.0	0.3024	4.8744
7.5	0.4106	4.8744
8.0	0.5326	4.8744
8.5	0.6597	4.8909
9.0	0.7862	4.9408