Project name: 404863b2c634ef1

Chain sequence(s)	A: MAKGQSLQDPFLNALRRERIPVSIYLVNGIKLQGQIESFDQFVILLKNTVNQMVYKHAISTVVPARPVSHHSGERGSDRPSEKSED
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)
[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                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/404863b2c634ef1/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:59)

• Minimal score value: -3.584
• Maximal score value: 1.4729
• Average score: -1.0059
• Total score value: -86.5098

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	0.3340
2	A	A	-0.7672
3	K	A	-1.8291
4	G	A	-1.5898
5	Q	A	-1.8896
6	S	A	-0.9063
7	L	A	0.0384
8	Q	A	-1.1920
9	D	A	-1.4737
10	P	A	-0.9487
11	F	A	-0.5228
12	L	A	0.0000
13	N	A	-2.1467
14	A	A	-1.9042
15	L	A	0.0000
16	R	A	-3.1667
17	R	A	-3.4913
18	E	A	-2.6912
19	R	A	-3.4720
20	I	A	0.0000
21	P	A	-1.4205
22	V	A	0.0000
23	S	A	-0.2337
24	I	A	0.0000
25	Y	A	0.8221
26	L	A	1.0890
27	V	A	1.2660
28	N	A	-0.1513
29	G	A	0.2023
30	I	A	1.1047
31	K	A	-0.3339
32	L	A	-0.6146
33	Q	A	-1.5849
34	G	A	-1.6893
35	Q	A	-2.4521
36	I	A	0.0000
37	E	A	-2.7180
38	S	A	-1.3390
39	F	A	-0.6939
40	D	A	-1.5927
41	Q	A	-1.3818
42	F	A	0.6671
43	V	A	0.8279
44	I	A	0.0000
45	L	A	-0.3115
46	L	A	0.0000
47	K	A	-1.8627
48	N	A	-1.3047
49	T	A	-0.1535
50	V	A	0.6967
51	N	A	-1.0053
52	Q	A	-0.1592
53	M	A	1.1702
54	V	A	0.0000
55	Y	A	1.4729
56	K	A	0.3521
57	H	A	-0.0211
58	A	A	0.5587
59	I	A	0.7737
60	S	A	0.5581
61	T	A	0.6696
62	V	A	0.7209
63	V	A	0.8570
64	P	A	-0.0818
65	A	A	-0.3258
66	R	A	-1.0562
67	P	A	-0.7126
68	V	A	-0.6533
69	S	A	-0.9496
70	H	A	-1.2772
71	H	A	-2.2162
72	S	A	-1.7972
73	G	A	-2.5529
74	E	A	-3.3472
75	R	A	-3.5840
76	G	A	-2.7751
77	S	A	-2.6661
78	D	A	-3.2912
79	R	A	-3.2851
80	P	A	-2.4561
81	S	A	-2.4007
82	E	A	-3.3824
83	K	A	-3.4949
84	S	A	-2.9257
85	E	A	-3.5066
86	D	A	-2.9383

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	-1.0053	2.6159
4.5	-1.0677	2.498
5.0	-1.1421	2.3854
5.5	-1.2139	2.2898
6.0	-1.2693	2.2118
6.5	-1.3019	2.1362
7.0	-1.3127	2.0505
7.5	-1.3075	1.9596
8.0	-1.2911	2.0027
8.5	-1.2648	2.1694
9.0	-1.228	2.3373