Project name: 1071

Chain sequence(s)	A: GLDLSIPLDQLLLANSSASPAQVAAFLEKWNLTAVAGQSPSSLGFEESDILAMIEELNAA
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                                          (00:00:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bc188e2db45ff28/tmp/folded.pdb                (00:00:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)

• Minimal score value: -2.9523
• Maximal score value: 0.0
• Average score: -0.9045
• Total score value: -54.269

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	G	A	-0.7739
2	L	A	-0.9289
3	D	A	-1.6596
4	L	A	-1.0473
5	S	A	-0.5999
6	I	A	-0.5364
7	P	A	-0.9609
8	L	A	0.0000
9	D	A	-0.9448
10	Q	A	-1.0376
11	L	A	0.0000
12	L	A	0.0000
13	L	A	-0.2696
14	A	A	-0.2447
15	N	A	-0.6632
16	S	A	-0.8537
17	S	A	-0.6853
18	A	A	-0.7529
19	S	A	-0.5597
20	P	A	-0.7237
21	A	A	-0.6593
22	Q	A	-1.5366
23	V	A	0.0000
24	A	A	-1.1964
25	A	A	-1.5317
26	F	A	0.0000
27	L	A	0.0000
28	E	A	-2.9523
29	K	A	-2.6088
30	W	A	-1.3133
31	N	A	-1.9692
32	L	A	-1.0271
33	T	A	-1.0517
34	A	A	-0.3590
35	V	A	-0.0551
36	A	A	-0.8409
37	G	A	-0.8917
38	Q	A	-0.9155
39	S	A	-0.7319
40	P	A	0.0000
41	S	A	-0.9041
42	S	A	-0.3034
43	L	A	-0.1162
44	G	A	-0.7245
45	F	A	-1.0779
46	E	A	-2.1505
47	E	A	-1.6344
48	S	A	-1.0588
49	D	A	-1.6947
50	I	A	0.0000
51	L	A	-0.4741
52	A	A	-1.0812
53	M	A	0.0000
54	I	A	0.0000
55	E	A	-2.7543
56	E	A	-2.4716
57	L	A	0.0000
58	N	A	-2.4194
59	A	A	-1.4570
60	A	A	-1.0643

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	-0.1556	1.7208
4.5	-0.2535	1.7022
5.0	-0.3802	1.6823
5.5	-0.5187	1.6619
6.0	-0.6502	1.6413
6.5	-0.7568	1.6208
7.0	-0.8283	1.6005
7.5	-0.8692	1.5808
8.0	-0.8901	1.5627
8.5	-0.8962	1.5484
9.0	-0.8896	1.5395