Project name: 5f13e3897802ec7

Chain sequence(s)	A: HMEGMPYPILASTVRRTLSEYGERILRKSPGGGIPELREAIAAYLRRSRGIRVSREQILLGSGAEYLYLLI
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                                          (00:01:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5f13e3897802ec7/tmp/folded.pdb                (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:32)

• Minimal score value: -2.8322
• Maximal score value: 3.5612
• Average score: -0.562
• Total score value: -39.9045

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	-1.0815
2	M	A	-0.3262
3	E	A	-1.6099
4	G	A	-0.4292
5	M	A	1.2704
6	P	A	1.1106
7	Y	A	2.0598
8	P	A	1.5007
9	I	A	2.2495
10	L	A	1.9268
11	A	A	0.7309
12	S	A	-0.0762
13	T	A	0.0176
14	V	A	-0.1476
15	R	A	-2.1124
16	R	A	-2.6409
17	T	A	-1.1396
18	L	A	-0.9226
19	S	A	-1.6208
20	E	A	-2.3009
21	Y	A	-0.7331
22	G	A	-1.2014
23	E	A	-2.0963
24	R	A	-2.2902
25	I	A	-0.1812
26	L	A	-0.2308
27	R	A	-2.4515
28	K	A	-2.3316
29	S	A	-1.3154
30	P	A	-0.9522
31	G	A	-0.6167
32	G	A	-0.4330
33	G	A	-0.0778
34	I	A	-0.3569
35	P	A	-1.3552
36	E	A	-1.8830
37	L	A	-0.2359
38	R	A	-1.2018
39	E	A	-2.1972
40	A	A	-0.6505
41	I	A	-0.1066
42	A	A	-1.3020
43	A	A	-0.9603
44	Y	A	-0.2345
45	L	A	-1.1638
46	R	A	-2.6588
47	R	A	-2.7686
48	S	A	-1.8597
49	R	A	-2.6897
50	G	A	-2.2044
51	I	A	-1.1066
52	R	A	-2.1602
53	V	A	-1.4457
54	S	A	-1.9743
55	R	A	-2.6738
56	E	A	-2.8322
57	Q	A	-2.1644
58	I	A	0.0000
59	L	A	0.4192
60	L	A	0.8119
61	G	A	0.1066
62	S	A	-0.4014
63	G	A	-0.4568
64	A	A	-0.1000
65	E	A	-0.4505
66	Y	A	1.1976
67	L	A	2.2488
68	Y	A	2.8624
69	L	A	3.3983
70	L	A	3.5370
71	I	A	3.5612

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	-0.8285	4.7
4.5	-0.9247	4.7
5.0	-1.0544	4.7
5.5	-1.1939	4.7
6.0	-1.3169	4.7
6.5	-1.4009	4.6999
7.0	-1.4386	4.6999
7.5	-1.4428	4.6998
8.0	-1.4312	4.6996
8.5	-1.4141	4.6988
9.0	-1.396	4.6964