Project name: 45r

Chain sequence(s)	A: SSEVANQELFDIEKDHFNKLKDLNISSNDMYKSMLNTTKSILNKIKNSTSNSSLKSQINDVISEIDSILS
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.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/838f62e7d00fecd/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)

• Minimal score value: -3.8178
• Maximal score value: 0.6797
• Average score: -1.2348
• Total score value: -86.4345

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	S	A	0.0246
2	S	A	-0.3681
3	E	A	-0.4492
4	V	A	0.6797
5	A	A	-0.2608
6	N	A	0.0000
7	Q	A	-1.2537
8	E	A	-1.7096
9	L	A	-0.5485
10	F	A	0.0000
11	D	A	-2.3180
12	I	A	-0.8106
13	E	A	-1.7600
14	K	A	-2.7951
15	D	A	-3.4027
16	H	A	-3.1127
17	F	A	0.0000
18	N	A	-3.6023
19	K	A	-3.8178
20	L	A	-2.2597
21	K	A	-2.4862
22	D	A	-2.7831
23	L	A	-0.7974
24	N	A	-1.4070
25	I	A	-0.3444
26	S	A	-0.7245
27	S	A	-0.9063
28	N	A	-1.5080
29	D	A	-1.8217
30	M	A	-0.2872
31	Y	A	0.0000
32	K	A	-0.9478
33	S	A	-0.6923
34	M	A	-0.2950
35	L	A	0.0000
36	N	A	-0.9148
37	T	A	-0.4709
38	T	A	0.0000
39	K	A	-1.3640
40	S	A	-0.8537
41	I	A	-0.7501
42	L	A	0.0000
43	N	A	-1.9400
44	K	A	-2.4609
45	I	A	0.0000
46	K	A	-2.3007
47	N	A	-2.3452
48	S	A	-1.7493
49	T	A	0.0000
50	S	A	-1.1368
51	N	A	-1.3257
52	S	A	-1.0755
53	S	A	-1.0433
54	L	A	0.0000
55	K	A	-2.1513
56	S	A	-1.7642
57	Q	A	-2.0661
58	I	A	0.0000
59	N	A	-2.4576
60	D	A	-3.0180
61	V	A	0.0000
62	I	A	-2.0755
63	S	A	-2.1491
64	E	A	-2.2659
65	I	A	0.0000
66	D	A	-2.4472
67	S	A	-1.3162
68	I	A	-0.7731
69	L	A	-0.8829
70	S	A	-0.5711

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	-1.3011	1.1722
4.5	-1.4261	0.926
5.0	-1.5687	0.5867
5.5	-1.709	0.2319
6.0	-1.8306	0.0574
6.5	-1.9224	0.0
7.0	-1.9832	0.0
7.5	-2.0204	0.0
8.0	-2.0408	0.0
8.5	-2.0421	0.0
9.0	-2.0143	0.0