Project name: 73c6c0558f822b5

Chain sequence(s)	A: HMEVSPSAQQRLVLQYVEEKGKITSHQVESLLRVKQRRARAILGEMVEQGMLGRQGSYRSTVYVK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/73c6c0558f822b5/tmp/folded.pdb                (00:02:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:24)

• Minimal score value: -3.969
• Maximal score value: 0.1713
• Average score: -1.6135
• Total score value: -104.8805

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	H	A	-0.8630
2	M	A	-0.0764
3	E	A	-1.2779
4	V	A	-0.0896
5	S	A	-0.4727
6	P	A	-0.7847
7	S	A	-0.6558
8	A	A	-0.7789
9	Q	A	-0.8804
10	Q	A	0.0000
11	R	A	-1.9724
12	L	A	-0.7982
13	V	A	0.0000
14	L	A	-2.1990
15	Q	A	-2.5802
16	Y	A	-2.1754
17	V	A	0.0000
18	E	A	-3.9690
19	E	A	-3.8234
20	K	A	-3.3370
21	G	A	-3.1205
22	K	A	-3.1198
23	I	A	0.0000
24	T	A	-1.1582
25	S	A	-1.9228
26	H	A	-1.7823
27	Q	A	-1.2360
28	V	A	0.0000
29	E	A	-2.7018
30	S	A	-1.3952
31	L	A	-0.4145
32	L	A	-1.0711
33	R	A	-2.2774
34	V	A	-2.4807
35	K	A	-3.6432
36	Q	A	-3.4775
37	R	A	-3.8495
38	R	A	-3.7998
39	A	A	0.0000
40	R	A	-3.6955
41	A	A	-2.4163
42	I	A	0.0000
43	L	A	0.0000
44	G	A	-2.4237
45	E	A	-2.8930
46	M	A	0.0000
47	V	A	-2.1122
48	E	A	-2.7955
49	Q	A	-2.2181
50	G	A	-1.6250
51	M	A	-1.2728
52	L	A	0.0000
53	G	A	-2.1461
54	R	A	-2.7786
55	Q	A	-2.3885
56	G	A	-1.5174
57	S	A	-0.7656
58	Y	A	0.1713
59	R	A	-1.4191
60	S	A	-1.0386
61	T	A	-1.0808
62	V	A	-1.4707
63	Y	A	0.0000
64	V	A	-2.2361
65	K	A	-2.5739

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	-2.465	0.0
4.5	-2.5232	0.0
5.0	-2.6015	0.0
5.5	-2.6783	0.0
6.0	-2.7292	0.0
6.5	-2.7391	0.0
7.0	-2.7077	0.0
7.5	-2.6467	0.0
8.0	-2.57	0.0
8.5	-2.487	0.0
9.0	-2.4028	0.0