Project name: 119

Chain sequence(s)	A: ASVAEIQSAILAILQAKGPLTCTQLAKELKAQHNITINANGVACLLLQLEAEGKVVGEVKGNTVLWSLAP
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/de2465f50582729/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:19)

• Minimal score value: -2.9372
• Maximal score value: 1.1758
• Average score: -0.7539
• Total score value: -52.7737

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	-0.1611
2	S	A	0.1223
3	V	A	1.1758
4	A	A	-0.0386
5	E	A	-1.3199
6	I	A	-0.1486
7	Q	A	-0.2998
8	S	A	-0.5002
9	A	A	0.0000
10	I	A	0.0000
11	L	A	-0.2958
12	A	A	-0.5619
13	I	A	0.0000
14	L	A	0.0000
15	Q	A	-1.3939
16	A	A	-1.1230
17	K	A	-1.5909
18	G	A	-0.9908
19	P	A	-0.6444
20	L	A	-0.2717
21	T	A	-0.1275
22	C	A	-0.6429
23	T	A	-1.0882
24	Q	A	-1.3693
25	L	A	0.0000
26	A	A	-1.8146
27	K	A	-2.8525
28	E	A	0.0000
29	L	A	0.0000
30	K	A	-2.9372
31	A	A	-2.0028
32	Q	A	-2.0944
33	H	A	-2.2109
34	N	A	-2.3979
35	I	A	-1.7120
36	T	A	-1.1492
37	I	A	-1.1618
38	N	A	-2.0236
39	A	A	-1.4284
40	N	A	-1.4816
41	G	A	-0.5913
42	V	A	0.0000
43	A	A	0.0013
44	C	A	0.5070
45	L	A	0.5607
46	L	A	0.0000
47	L	A	0.4946
48	Q	A	-1.1208
49	L	A	0.0000
50	E	A	-1.7717
51	A	A	-1.6068
52	E	A	-2.8225
53	G	A	-2.0681
54	K	A	-1.8785
55	V	A	0.0000
56	V	A	0.2018
57	G	A	-0.1040
58	E	A	-0.9686
59	V	A	0.1774
60	K	A	-1.1374
61	G	A	-1.2832
62	N	A	-1.3827
63	T	A	-0.6465
64	V	A	0.1005
65	L	A	0.0563
66	W	A	0.0000
67	S	A	-0.3712
68	L	A	-0.1208
69	A	A	-0.2465
70	P	A	-0.2154

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	-0.3885	1.8864
4.5	-0.4349	1.8725
5.0	-0.4964	1.8483
5.5	-0.5562	1.8167
6.0	-0.5935	1.7829
6.5	-0.5906	1.786
7.0	-0.545	1.8233
7.5	-0.4703	1.8679
8.0	-0.3818	1.9155
8.5	-0.2882	1.964
9.0	-0.1935	2.0126