Project name: a852effb558c099

Chain sequence(s)	A: HMFLDDDSYANLKAAMESGNAPEAFRGAHTLKGVAQNLGFGPLYKAAAEVTESLRPSETSSGDMEKAAK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a852effb558c099/tmp/folded.pdb                (00:03:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:10)

• Minimal score value: -3.0454
• Maximal score value: 0.6709
• Average score: -1.24
• Total score value: -85.5589

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	-0.2984
2	M	A	0.6709
3	F	A	0.6693
4	L	A	0.6092
5	D	A	-1.4006
6	D	A	-1.1879
7	D	A	-2.2302
8	S	A	-1.6749
9	Y	A	-0.1474
10	A	A	-1.0642
11	N	A	-2.4253
12	L	A	0.0000
13	K	A	-2.3672
14	A	A	-1.8046
15	A	A	0.0000
16	M	A	-1.5803
17	E	A	-2.4035
18	S	A	-1.6455
19	G	A	-1.5071
20	N	A	-1.3786
21	A	A	-1.4386
22	P	A	-1.7438
23	E	A	-2.8172
24	A	A	0.0000
25	F	A	0.0000
26	R	A	-2.8604
27	G	A	0.0000
28	A	A	0.0000
29	H	A	-1.7934
30	T	A	-1.0284
31	L	A	0.0000
32	K	A	-1.2773
33	G	A	-0.9772
34	V	A	-0.4106
35	A	A	0.0000
36	Q	A	-1.5760
37	N	A	-1.4246
38	L	A	-0.0926
39	G	A	-0.3539
40	F	A	0.4073
41	G	A	-0.4902
42	P	A	-0.5048
43	L	A	-0.2277
44	Y	A	-1.0081
45	K	A	-2.0038
46	A	A	-1.1853
47	A	A	0.0000
48	A	A	-1.8650
49	E	A	-2.6332
50	V	A	-1.3377
51	T	A	0.0000
52	E	A	-2.4055
53	S	A	-1.4979
54	L	A	-1.6552
55	R	A	-2.6118
56	P	A	-1.6455
57	S	A	-1.6295
58	E	A	-2.3848
59	T	A	-1.2486
60	S	A	-1.1293
61	S	A	-1.3847
62	G	A	-2.0407
63	D	A	-2.6416
64	M	A	-2.1053
65	E	A	-2.9437
66	K	A	-3.0454
67	A	A	-1.8536
68	A	A	-1.5381
69	K	A	-1.9889

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	-0.8242	2.6352
4.5	-0.9364	2.6384
5.0	-1.0789	2.6475
5.5	-1.2256	2.6702
6.0	-1.3516	2.7137
6.5	-1.4393	2.7765
7.0	-1.4802	2.8503
7.5	-1.4813	2.9287
8.0	-1.4578	3.0086
8.5	-1.4175	3.0884
9.0	-1.361	3.1666