Project name: 994ea7b0f736fd2

Chain sequence(s)	A: MLKTLTFTVMHFIIAFSVAYALTGSIAVGGLVAAVEPLCNSVGFYFHEKIWKRFEKDGAPRPASAHGWLHRHA
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                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/994ea7b0f736fd2/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:54)

• Minimal score value: -3.4173
• Maximal score value: 3.9013
• Average score: 0.7872
• Total score value: 57.466

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	M	A	1.4463
2	L	A	1.7709
3	K	A	0.0843
4	T	A	1.2060
5	L	A	1.9995
6	T	A	1.8666
7	F	A	2.7012
8	T	A	2.3229
9	V	A	3.0707
10	M	A	3.1255
11	H	A	2.4353
12	F	A	3.2725
13	I	A	3.9013
14	I	A	3.4944
15	A	A	2.8314
16	F	A	3.4616
17	S	A	2.6416
18	V	A	2.9002
19	A	A	0.0000
20	Y	A	2.7046
21	A	A	1.7643
22	L	A	2.1446
23	T	A	1.4065
24	G	A	0.8982
25	S	A	1.5507
26	I	A	2.6696
27	A	A	1.9485
28	V	A	2.4663
29	G	A	0.0000
30	G	A	2.3206
31	L	A	2.6613
32	V	A	2.5592
33	A	A	0.0000
34	A	A	1.6686
35	V	A	1.8868
36	E	A	1.0628
37	P	A	0.9582
38	L	A	2.1551
39	C	A	1.6909
40	N	A	1.1433
41	S	A	1.6944
42	V	A	2.3436
43	G	A	1.5482
44	F	A	2.2781
45	Y	A	2.0104
46	F	A	1.5917
47	H	A	0.1559
48	E	A	-1.2833
49	K	A	-0.7816
50	I	A	0.3010
51	W	A	-0.2819
52	K	A	-2.4886
53	R	A	-2.5005
54	F	A	-0.5499
55	E	A	-2.4305
56	K	A	-3.4173
57	D	A	-3.1863
58	G	A	-2.3724
59	A	A	-1.8563
60	P	A	-1.8553
61	R	A	-2.1581
62	P	A	-1.2357
63	A	A	-0.9488
64	S	A	-0.8253
65	A	A	-0.2074
66	H	A	-0.7153
67	G	A	-0.4096
68	W	A	0.5819
69	L	A	0.5280
70	H	A	-1.3088
71	R	A	-2.1848
72	H	A	-1.6808
73	A	A	-1.0810

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	1.3903	5.7322
4.5	1.3576	5.7368
5.0	1.3226	5.7489
5.5	1.3064	5.7738
6.0	1.325	5.8081
6.5	1.3746	5.8381
7.0	1.4388	5.8552
7.5	1.506	5.8622
8.0	1.5735	5.8647
8.5	1.6414	5.8655
9.0	1.7108	5.8716