Project name: 1ll

Chain sequence(s)	A: ASEISAFMMGLIKSGKLTVREIQVLSALEIEEESQLFTLSSSQIAAAAEQLGISTSTVKSHLSNIRAKLS
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                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aa38ffb39361ad4/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:09)

• Minimal score value: -3.3723
• Maximal score value: 1.5917
• Average score: -0.6923
• Total score value: -48.4589

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	A	A	-0.2928
2	S	A	-0.6245
3	E	A	-1.2908
4	I	A	0.3691
5	S	A	-0.5401
6	A	A	-0.0759
7	F	A	-0.7094
8	M	A	0.0000
9	M	A	0.3320
10	G	A	-0.5233
11	L	A	0.0000
12	I	A	-0.1117
13	K	A	-1.7589
14	S	A	-1.4196
15	G	A	-1.5766
16	K	A	-1.7517
17	L	A	-0.5017
18	T	A	0.4187
19	V	A	1.5917
20	R	A	0.1894
21	E	A	0.0000
22	I	A	0.5483
23	Q	A	-0.4686
24	V	A	0.0000
25	L	A	0.0000
26	S	A	-0.9494
27	A	A	-1.2484
28	L	A	0.0000
29	E	A	-2.7371
30	I	A	0.0000
31	E	A	-3.0565
32	E	A	-3.3723
33	E	A	-1.9309
34	S	A	-1.0136
35	Q	A	-1.1461
36	L	A	0.0000
37	F	A	1.5257
38	T	A	0.5684
39	L	A	0.2712
40	S	A	-0.2188
41	S	A	-0.4961
42	S	A	-0.6140
43	Q	A	-1.2266
44	I	A	-0.9933
45	A	A	-0.8873
46	A	A	-1.1811
47	A	A	0.0000
48	A	A	0.0000
49	E	A	-2.4420
50	Q	A	-2.0534
51	L	A	-1.2125
52	G	A	-1.1669
53	I	A	-0.4763
54	S	A	-0.6495
55	T	A	-0.9598
56	S	A	-0.8574
57	T	A	-0.7066
58	V	A	0.0000
59	K	A	-2.0251
60	S	A	-1.4832
61	H	A	-1.2957
62	L	A	0.0000
63	S	A	-1.1814
64	N	A	-1.6028
65	I	A	0.0000
66	R	A	-0.8085
67	A	A	-0.7616
68	K	A	-1.0202
69	L	A	-0.5727
70	S	A	-0.2807

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	-0.6918	3.5391
4.5	-0.7505	3.5255
5.0	-0.8338	3.5008
5.5	-0.9243	3.4677
6.0	-0.9986	3.4316
6.5	-1.0373	3.3981
7.0	-1.034	3.3728
7.5	-0.9975	3.3586
8.0	-0.9427	3.3526
8.5	-0.8806	3.3504
9.0	-0.8167	3.3497