Project name: HSHEEH_1

Chain sequence(s)	A: DPNLEFAREFVEEVYKEVKEKNEPITFTVNIYGETFEFTITPDEKSLKKVIRTIVDIAEVLAQQ
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                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b23a544528a2d20/tmp/folded.pdb                (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)

• Minimal score value: -4.8673
• Maximal score value: 0.2543
• Average score: -1.964
• Total score value: -125.6933

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	D	A	-2.3791
2	P	A	-1.6390
3	N	A	-1.7413
4	L	A	-2.3903
5	E	A	-2.7512
6	F	A	-1.2798
7	A	A	0.0000
8	R	A	-3.7447
9	E	A	-3.3068
10	F	A	-1.6989
11	V	A	0.0000
12	E	A	-3.6662
13	E	A	-3.7316
14	V	A	-2.4584
15	Y	A	-3.7584
16	K	A	-4.5481
17	E	A	-4.7903
18	V	A	0.0000
19	K	A	-4.8609
20	E	A	-4.8673
21	K	A	-4.8114
22	N	A	-4.6118
23	E	A	-3.8069
24	P	A	-1.9990
25	I	A	-0.8756
26	T	A	-0.4541
27	F	A	-0.2753
28	T	A	-0.9526
29	V	A	0.0000
30	N	A	-1.7916
31	I	A	0.0000
32	Y	A	0.2543
33	G	A	-0.9392
34	E	A	-1.7389
35	T	A	-1.5613
36	F	A	-1.2890
37	E	A	-1.8341
38	F	A	0.0000
39	T	A	-0.3828
40	I	A	0.0000
41	T	A	-1.9210
42	P	A	-3.5413
43	D	A	-3.5293
44	E	A	-4.1533
45	K	A	-4.1474
46	S	A	-3.3237
47	L	A	0.0000
48	K	A	-4.5858
49	K	A	-3.8995
50	V	A	0.0000
51	I	A	0.0000
52	R	A	-3.5012
53	T	A	-2.3420
54	I	A	0.0000
55	V	A	0.0000
56	D	A	-2.3008
57	I	A	-0.7929
58	A	A	0.0000
59	E	A	-2.1795
60	V	A	-0.2884
61	L	A	-0.5303
62	A	A	-0.8793
63	Q	A	-1.6432
64	Q	A	-1.4528

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	-1.3817	1.5573
4.5	-1.576	1.2559
5.0	-1.8341	0.9351
5.5	-2.1055	0.8136
6.0	-2.335	0.6982
6.5	-2.4807	0.6081
7.0	-2.5273	0.555
7.5	-2.4957	0.5317
8.0	-2.4199	0.523
8.5	-2.32	0.5193
9.0	-2.2035	0.5155