Project name: e96

Chain sequence(s)	A: VQLTARERQVLKLVLEGKTNKEIAAELFISERTVKTHISNIETKLGCKLRSPGVVSAPLMALIHQMLAEA
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                                          (00:01:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e20d6d6971be1d0/tmp/folded.pdb                (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:23)

• Minimal score value: -3.5183
• Maximal score value: 2.0202
• Average score: -0.8414
• Total score value: -58.8964

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	V	A	0.9454
2	Q	A	-0.6927
3	L	A	0.0000
4	T	A	-1.0938
5	A	A	-1.2036
6	R	A	-1.6758
7	E	A	0.0000
8	R	A	-2.4899
9	Q	A	-2.0475
10	V	A	0.0000
11	L	A	0.0000
12	K	A	-1.9680
13	L	A	-1.9648
14	V	A	0.0000
15	L	A	-1.0035
16	E	A	-2.1730
17	G	A	-1.9850
18	K	A	-2.4761
19	T	A	-2.0895
20	N	A	-2.9852
21	K	A	-3.5183
22	E	A	-2.8926
23	I	A	0.0000
24	A	A	0.0000
25	A	A	-1.1274
26	E	A	-1.7664
27	L	A	-0.0415
28	F	A	1.4341
29	I	A	0.4053
30	S	A	-0.9995
31	E	A	-2.6006
32	R	A	-2.9654
33	T	A	-1.6580
34	V	A	0.0000
35	K	A	-2.7140
36	T	A	-1.6576
37	H	A	-1.6664
38	I	A	-1.6994
39	S	A	-1.3727
40	N	A	-1.5274
41	I	A	0.0000
42	E	A	-1.6375
43	T	A	-1.2982
44	K	A	-1.0553
45	L	A	0.0000
46	G	A	-1.0036
47	C	A	-0.8253
48	K	A	-1.8624
49	L	A	0.0000
50	R	A	-1.8546
51	S	A	-0.7771
52	P	A	-0.4610
53	G	A	0.4251
54	V	A	1.8370
55	V	A	2.0202
56	S	A	1.0164
57	A	A	0.7430
58	P	A	0.6645
59	L	A	0.0000
60	M	A	0.6214
61	A	A	0.2094
62	L	A	0.0526
63	I	A	0.0480
64	H	A	-0.7672
65	Q	A	-1.1539
66	M	A	-0.4457
67	L	A	0.5190
68	A	A	-0.5699
69	E	A	-1.5961
70	A	A	-0.4744

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	-0.995	4.3693
4.5	-1.0317	4.2864
5.0	-1.0819	4.1522
5.5	-1.1304	3.9797
6.0	-1.1585	3.7972
6.5	-1.1512	3.6334
7.0	-1.1045	3.512
7.5	-1.0261	3.4422
8.0	-0.9295	3.4117
8.5	-0.8252	3.4007
9.0	-0.719	3.397