Project name: 68u

Chain sequence(s)	A: VIAKAKDLIAKAKIVLETEENPALKSHLETTIARIEDLIAKIESDSNPPSYLYELLDIETSHLEKLLELS
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                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5a20d716e6cff72/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)

• Minimal score value: -3.1168
• Maximal score value: 0.6485
• Average score: -1.1207
• Total score value: -78.4462

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	V	A	-0.0276
2	I	A	-0.6129
3	A	A	-0.8872
4	K	A	-1.9079
5	A	A	0.0000
6	K	A	-2.7805
7	D	A	-2.9602
8	L	A	0.0000
9	I	A	-2.0136
10	A	A	-1.4710
11	K	A	-1.5779
12	A	A	0.0000
13	K	A	-1.2837
14	I	A	0.4872
15	V	A	-0.4760
16	L	A	0.0000
17	E	A	-1.7928
18	T	A	-1.4982
19	E	A	-2.0372
20	E	A	-2.9240
21	N	A	-2.3851
22	P	A	-1.6011
23	A	A	-1.1041
24	L	A	-1.1133
25	K	A	-2.2590
26	S	A	-1.3991
27	H	A	-1.2135
28	L	A	0.0000
29	E	A	-2.1900
30	T	A	-1.2519
31	T	A	0.0000
32	I	A	0.0000
33	A	A	-1.7844
34	R	A	-2.0729
35	I	A	0.0000
36	E	A	-3.1035
37	D	A	-3.1168
38	L	A	0.0000
39	I	A	-1.8888
40	A	A	-2.4024
41	K	A	-2.7193
42	I	A	0.0000
43	E	A	-2.6657
44	S	A	-2.1103
45	D	A	-2.4288
46	S	A	-1.8275
47	N	A	-1.9943
48	P	A	-1.4117
49	P	A	-0.5196
50	S	A	0.0067
51	Y	A	0.6485
52	L	A	0.0000
53	Y	A	0.2351
54	E	A	-0.9139
55	L	A	0.0989
56	L	A	0.0000
57	D	A	-0.9929
58	I	A	0.4071
59	E	A	-0.5262
60	T	A	0.0000
61	S	A	-0.8668
62	H	A	-1.1172
63	L	A	0.0000
64	E	A	-2.1213
65	K	A	-2.5958
66	L	A	0.0000
67	L	A	0.0000
68	E	A	-1.9088
69	L	A	0.1482
70	S	A	-0.6212

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	-0.7455	2.1943
4.5	-0.8739	1.9425
5.0	-1.0464	1.6301
5.5	-1.2318	1.2991
6.0	-1.3951	0.9731
6.5	-1.51	0.6698
7.0	-1.5643	0.7615
7.5	-1.5651	1.0
8.0	-1.5321	1.2801
8.5	-1.4788	1.5768
9.0	-1.4074	1.8755