Project name: ed5222c591fdf6e

Chain sequence(s)	A: SVEDDIRFLEKVKEYLEEEAARLYAENPEEARKYRDTYLTEIDLLIARLRGDAAEAAALEAERAA
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                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ed5222c591fdf6e/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)

• Minimal score value: -3.9506
• Maximal score value: 0.0
• Average score: -2.0556
• Total score value: -133.6116

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	-1.3520
2	V	A	-1.0002
3	E	A	-2.9432
4	D	A	-3.2256
5	D	A	-2.5091
6	I	A	-2.5045
7	R	A	-3.0851
8	F	A	-1.1517
9	L	A	0.0000
10	E	A	-2.7652
11	K	A	-2.7248
12	V	A	-1.3341
13	K	A	-2.6645
14	E	A	-3.2844
15	Y	A	-1.7832
16	L	A	-2.2202
17	E	A	-3.6700
18	E	A	-3.4557
19	E	A	-2.7136
20	A	A	0.0000
21	A	A	-2.2230
22	R	A	-2.7685
23	L	A	-2.2022
24	Y	A	-1.5762
25	A	A	-1.0044
26	E	A	-2.3823
27	N	A	-2.2948
28	P	A	-2.3178
29	E	A	-3.5981
30	E	A	-3.7093
31	A	A	0.0000
32	R	A	-3.7947
33	K	A	-3.9506
34	Y	A	-2.4681
35	R	A	-3.3110
36	D	A	-3.5993
37	T	A	-1.8158
38	Y	A	-0.8125
39	L	A	0.0000
40	T	A	-1.7755
41	E	A	-1.6814
42	I	A	-0.5777
43	D	A	-1.1459
44	L	A	-1.5001
45	L	A	-0.6941
46	I	A	0.0000
47	A	A	0.0000
48	R	A	-2.6559
49	L	A	-1.7026
50	R	A	-2.8416
51	G	A	-2.4740
52	D	A	-2.6758
53	A	A	-1.5987
54	A	A	-1.3383
55	E	A	-2.4701
56	A	A	-2.3059
57	A	A	-1.6013
58	A	A	-1.4287
59	L	A	-2.0310
60	E	A	-2.9221
61	A	A	-1.9871
62	E	A	-2.8688
63	R	A	-2.7689
64	A	A	-1.3379
65	A	A	-1.0125

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	-1.4129	0.8098
4.5	-1.6664	0.5058
5.0	-2.0119	0.1523
5.5	-2.4005	0.0
6.0	-2.7732	0.0
6.5	-3.0753	0.0
7.0	-3.2754	0.0
7.5	-3.3836	0.0
8.0	-3.4345	0.0
8.5	-3.4515	0.0
9.0	-3.4403	0.0