Project name: 6eb20166fd9b1c4

Chain sequence(s)	A: HMQPPNLTSLLNELLHRRDVKIAFSHVVTDPVIVKDSISTGDIPVVLARWLAGTDLAYKELDGGYYIYKKY
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6eb20166fd9b1c4/tmp/folded.pdb                (00:02:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:23)

• Minimal score value: -3.7911
• Maximal score value: 1.2209
• Average score: -0.7988
• Total score value: -56.7133

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	-0.8179
2	M	A	-0.0426
3	Q	A	-1.1221
4	P	A	-1.0387
5	P	A	-0.7708
6	N	A	-0.8005
7	L	A	0.0000
8	T	A	-0.7491
9	S	A	-0.9252
10	L	A	0.0000
11	L	A	0.0000
12	N	A	-1.6455
13	E	A	-2.7252
14	L	A	0.0000
15	L	A	-2.4348
16	H	A	-3.3856
17	R	A	-3.7911
18	R	A	-3.6189
19	D	A	-3.5825
20	V	A	-2.3523
21	K	A	-2.2798
22	I	A	0.0000
23	A	A	0.0556
24	F	A	0.3955
25	S	A	-0.0132
26	H	A	-0.4663
27	V	A	1.0711
28	V	A	0.0264
29	T	A	0.0000
30	D	A	-1.0432
31	P	A	-0.3415
32	V	A	-0.2339
33	I	A	-0.2333
34	V	A	0.0000
35	K	A	-2.0288
36	D	A	-1.3805
37	S	A	-0.1851
38	I	A	1.2209
39	S	A	-0.0398
40	T	A	0.1413
41	G	A	-0.6604
42	D	A	-1.3650
43	I	A	-0.3599
44	P	A	-0.1071
45	V	A	0.8604
46	V	A	0.0000
47	L	A	0.0000
48	A	A	0.2364
49	R	A	-0.2399
50	W	A	0.0000
51	L	A	0.0000
52	A	A	-0.9071
53	G	A	-0.9047
54	T	A	-1.3702
55	D	A	-2.4974
56	L	A	0.0000
57	A	A	-0.8547
58	Y	A	-0.4083
59	K	A	-1.1600
60	E	A	-1.8719
61	L	A	-0.8517
62	D	A	-2.0780
63	G	A	-1.6409
64	G	A	0.0000
65	Y	A	-0.7471
66	Y	A	0.1651
67	I	A	0.0000
68	Y	A	-0.6022
69	K	A	-2.2155
70	K	A	-1.9766
71	Y	A	-0.0192

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	-0.8176	1.985
4.5	-0.9111	1.8555
5.0	-1.0164	1.7206
5.5	-1.1133	1.6069
6.0	-1.1829	1.5425
6.5	-1.2173	1.494
7.0	-1.2253	1.4608
7.5	-1.2209	1.4383
8.0	-1.2083	1.4257
8.5	-1.1828	1.4293
9.0	-1.1379	1.4547