Project name: 40ebb5598f50c0

Chain sequence(s)	A: HMVPSTTPYTIQKGDTISAVAYKYNLRWQDVVAVNPGISPNRLRVGQVIQLPGQVDLGQVRAM
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.         (00:00:02)
[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                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/40ebb5598f50c0/tmp/folded.pdb                 (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)

• Minimal score value: -2.6489
• Maximal score value: 1.9155
• Average score: -0.533
• Total score value: -33.581

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	-0.0197
2	M	A	1.4377
3	V	A	1.9155
4	P	A	0.6628
5	S	A	0.1290
6	T	A	-0.3076
7	T	A	-0.5552
8	P	A	-0.0339
9	Y	A	0.1675
10	T	A	0.0928
11	I	A	0.0000
12	Q	A	-1.9796
13	K	A	-2.5494
14	G	A	-1.7508
15	D	A	-1.4677
16	T	A	-1.0990
17	I	A	0.0000
18	S	A	-0.1746
19	A	A	-0.2460
20	V	A	0.0000
21	A	A	0.0000
22	Y	A	0.0738
23	K	A	-0.9861
24	Y	A	-0.3897
25	N	A	-1.2501
26	L	A	-1.2801
27	R	A	-1.8494
28	W	A	-0.7534
29	Q	A	-1.5493
30	D	A	-1.3059
31	V	A	0.0000
32	V	A	-0.2993
33	A	A	-0.1472
34	V	A	-0.0348
35	N	A	0.0000
36	P	A	-0.2383
37	G	A	-0.3379
38	I	A	-0.3375
39	S	A	-0.9803
40	P	A	-1.0548
41	N	A	-2.3078
42	R	A	-2.6489
43	L	A	-1.9565
44	R	A	-2.2937
45	V	A	-0.9965
46	G	A	-0.5697
47	Q	A	0.0530
48	V	A	1.1827
49	I	A	0.0000
50	Q	A	-0.2998
51	L	A	0.0000
52	P	A	-0.5876
53	G	A	-0.9507
54	Q	A	-1.3377
55	V	A	-0.1622
56	D	A	-1.1847
57	L	A	0.5431
58	G	A	-0.2974
59	Q	A	-1.0389
60	V	A	0.3624
61	R	A	-1.2227
62	A	A	-0.2564
63	M	A	0.8875

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	-0.422	2.1871
4.5	-0.444	2.1871
5.0	-0.4668	2.1871
5.5	-0.484	2.1871
6.0	-0.4895	2.1871
6.5	-0.4824	2.2097
7.0	-0.4687	2.2666
7.5	-0.4535	2.2971
8.0	-0.4374	2.3091
8.5	-0.4188	2.3133
9.0	-0.3954	2.3146