Project name: minib2020

Chain sequence(s)	A: SSLAESYKDLGDAYAQAGLFDEAAEAYAKGIIELAKTKDLSADEQTVTPLGMTLVKNLLALPESSQPIAYDILDAYFDSL
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)
[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                                          (00:03:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/371eec9070e0dc3/tmp/folded.pdb                (00:03:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:38)

• Minimal score value: -3.2033
• Maximal score value: 1.3925
• Average score: -0.6834
• Total score value: -54.674

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	S	A	-0.5194
2	S	A	-0.6019
3	L	A	-0.2430
4	A	A	0.0000
5	E	A	-2.0670
6	S	A	-1.3008
7	Y	A	-1.0853
8	K	A	-1.6204
9	D	A	-2.0670
10	L	A	-0.8752
11	G	A	0.0000
12	D	A	-1.3196
13	A	A	-0.6680
14	Y	A	-0.5457
15	A	A	-0.7441
16	Q	A	-0.9840
17	A	A	-0.2717
18	G	A	-0.4280
19	L	A	0.0677
20	F	A	-0.6227
21	D	A	-1.9844
22	E	A	-1.7845
23	A	A	0.0000
24	A	A	0.0000
25	E	A	-2.0191
26	A	A	0.0000
27	Y	A	0.0000
28	A	A	0.0000
29	K	A	-0.8800
30	G	A	0.0000
31	I	A	-0.1976
32	I	A	-0.2799
33	E	A	-0.9985
34	L	A	0.0000
35	A	A	0.0000
36	K	A	-2.0416
37	T	A	-1.4435
38	K	A	-1.8790
39	D	A	-2.5492
40	L	A	-1.0647
41	S	A	-1.2290
42	A	A	-2.0935
43	D	A	-3.0934
44	E	A	-3.2033
45	Q	A	-2.3794
46	T	A	-0.6399
47	V	A	1.2977
48	T	A	0.7276
49	P	A	0.4169
50	L	A	-0.0477
51	G	A	0.2989
52	M	A	0.5238
53	T	A	-0.1647
54	L	A	0.0000
55	V	A	0.3225
56	K	A	-0.8387
57	N	A	-0.4852
58	L	A	0.0000
59	L	A	0.7418
60	A	A	0.0722
61	L	A	0.0000
62	P	A	-0.8935
63	E	A	-1.7419
64	S	A	-1.2752
65	S	A	0.0000
66	Q	A	-0.7615
67	P	A	-0.5835
68	I	A	-0.6700
69	A	A	0.0000
70	Y	A	-0.0848
71	D	A	-1.6225
72	I	A	-0.8870
73	L	A	-0.6977
74	D	A	-1.8821
75	A	A	-1.0168
76	Y	A	-0.1644
77	F	A	0.3424
78	D	A	-1.2052
79	S	A	-0.1313
80	L	A	1.3925

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	0.2881	3.3467
4.5	0.1207	3.0977
5.0	-0.0839	2.7856
5.5	-0.3005	2.5256
6.0	-0.5056	2.5256
6.5	-0.6805	2.5256
7.0	-0.818	2.5256
7.5	-0.9249	2.5256
8.0	-1.0096	2.5256
8.5	-1.0707	2.5256
9.0	-1.0996	2.5256