Project name: 2ddefd771cbe362

Chain sequence(s)	A: HMLNVAVKERLEKYMKEAGVSQAKIAPLIGVSMTALSQYRGGKYKGDVTAVEAKIVEYLDTITEQEEIKEK
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                                          (00:02:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2ddefd771cbe362/tmp/folded.pdb                (00:02:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:56)

• Minimal score value: -4.3942
• Maximal score value: 1.04
• Average score: -1.2889
• Total score value: -91.5133

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	-0.8984
2	M	A	0.7586
3	L	A	0.4085
4	N	A	0.1794
5	V	A	1.0400
6	A	A	-0.0128
7	V	A	-0.3865
8	K	A	-1.1106
9	E	A	-1.9805
10	R	A	-1.8215
11	L	A	0.0000
12	E	A	-2.5046
13	K	A	-3.4410
14	Y	A	-2.2654
15	M	A	-2.3012
16	K	A	-3.3022
17	E	A	-3.1261
18	A	A	-1.6846
19	G	A	-1.6515
20	V	A	-1.0829
21	S	A	-0.9064
22	Q	A	-0.4603
23	A	A	-0.4402
24	K	A	-0.9615
25	I	A	0.0000
26	A	A	0.0000
27	P	A	0.1258
28	L	A	0.9400
29	I	A	0.0000
30	G	A	-0.1055
31	V	A	0.0995
32	S	A	0.0929
33	M	A	0.0905
34	T	A	-0.0293
35	A	A	-0.7817
36	L	A	0.0000
37	S	A	-0.7904
38	Q	A	-1.7602
39	Y	A	0.0000
40	R	A	-1.2092
41	G	A	-1.4972
42	G	A	-1.5651
43	K	A	-2.6076
44	Y	A	-2.1916
45	K	A	-2.7857
46	G	A	-2.1963
47	D	A	-2.3562
48	V	A	-1.3652
49	T	A	-0.7882
50	A	A	-0.7442
51	V	A	0.0000
52	E	A	0.0000
53	A	A	-0.5924
54	K	A	-1.2347
55	I	A	0.0000
56	V	A	-0.8697
57	E	A	-2.0710
58	Y	A	-0.9526
59	L	A	0.0000
60	D	A	-2.2826
61	T	A	-1.8434
62	I	A	-1.5293
63	T	A	-2.1982
64	E	A	-3.3989
65	Q	A	-3.3449
66	E	A	-4.3942
67	E	A	-4.1804
68	I	A	-2.2084
69	K	A	-3.8714
70	E	A	-4.0348
71	K	A	-3.1298

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	-1.1747	2.0846
4.5	-1.2802	2.0864
5.0	-1.426	2.0919
5.5	-1.5817	2.1069
6.0	-1.7054	2.1411
6.5	-1.7606	2.1997
7.0	-1.7356	2.276
7.5	-1.6478	2.3605
8.0	-1.5239	2.448
8.5	-1.3809	2.5362
9.0	-1.2275	2.6239