Project name: 8133418b5e79d3

Chain sequence(s)	A: HMVKKMNINTSNYSSLASHPYITKSIANSIIKYRNHHGNFTSLAELKHISLIDEDLFRKIASYLTI
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8133418b5e79d3/tmp/folded.pdb                 (00:02:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:57)

• Minimal score value: -4.2665
• Maximal score value: 1.3308
• Average score: -1.0174
• Total score value: -67.146

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	-0.2318
2	M	A	0.7336
3	V	A	0.8173
4	K	A	-1.4368
5	K	A	-1.5448
6	M	A	-0.8850
7	N	A	-0.5180
8	I	A	0.0000
9	N	A	-0.5728
10	T	A	-0.4399
11	S	A	-0.5509
12	N	A	-1.2565
13	Y	A	-0.7389
14	S	A	-0.8315
15	S	A	-0.6015
16	L	A	0.0000
17	A	A	-0.9145
18	S	A	-0.4883
19	H	A	-0.2427
20	P	A	-0.1266
21	Y	A	0.2010
22	I	A	0.0000
23	T	A	-0.8260
24	K	A	-1.8772
25	S	A	-1.0155
26	I	A	0.0000
27	A	A	0.0000
28	N	A	-1.4862
29	S	A	-1.0531
30	I	A	0.0000
31	I	A	-1.5573
32	K	A	-2.6040
33	Y	A	-2.2108
34	R	A	-2.4936
35	N	A	-2.9500
36	H	A	-2.7547
37	H	A	-2.5295
38	G	A	-2.2943
39	N	A	-1.8366
40	F	A	0.0000
41	T	A	-0.0965
42	S	A	0.1779
43	L	A	0.3950
44	A	A	-0.8282
45	E	A	-1.0180
46	L	A	0.0000
47	K	A	-2.2045
48	H	A	-1.7222
49	I	A	0.0000
50	S	A	-0.6762
51	L	A	0.0023
52	I	A	0.0000
53	D	A	-3.5662
54	E	A	-4.2665
55	D	A	-3.9898
56	L	A	-2.5929
57	F	A	-2.7512
58	R	A	-3.5987
59	K	A	-2.5421
60	I	A	0.0000
61	A	A	-0.8705
62	S	A	-0.7465
63	Y	A	-0.6576
64	L	A	0.0000
65	T	A	0.1930
66	I	A	1.3308

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	-1.666	2.0669
4.5	-1.7196	2.0679
5.0	-1.772	2.0707
5.5	-1.8018	2.0789
6.0	-1.7835	2.0984
6.5	-1.7105	2.1343
7.0	-1.6071	2.1834
7.5	-1.4985	2.2393
8.0	-1.3898	2.2977
8.5	-1.2764	2.3568
9.0	-1.1553	2.4158