Project name: 202

Chain sequence(s)	A: GGVGTVTVAGAAAIQLCFETQDLLEKLNLPQPVVTKDQPTLKDILVAVLKTIQAAQPQSLPPLPPLETLSVPQLTALLEQANAYLKGLLE
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                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b3788436cc5e280/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)

• Minimal score value: -3.9019
• Maximal score value: 2.2466
• Average score: -0.4751
• Total score value: -42.7612

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	G	A	-0.3645
2	G	A	0.0493
3	V	A	1.3746
4	G	A	0.5936
5	T	A	1.0830
6	V	A	2.2466
7	T	A	1.6132
8	V	A	2.1733
9	A	A	1.1555
10	G	A	1.0871
11	A	A	1.0359
12	A	A	0.7210
13	A	A	0.0000
14	I	A	0.7769
15	Q	A	-0.2964
16	L	A	-0.3889
17	C	A	0.0000
18	F	A	0.8241
19	E	A	-0.9015
20	T	A	0.0000
21	Q	A	-1.8515
22	D	A	-2.9525
23	L	A	0.0000
24	L	A	0.0000
25	E	A	-3.9019
26	K	A	-3.2796
27	L	A	-1.7725
28	N	A	-2.4803
29	L	A	-1.3677
30	P	A	-0.7752
31	Q	A	-0.9828
32	P	A	0.0000
33	V	A	1.8242
34	V	A	0.6629
35	T	A	-0.6628
36	K	A	-2.5681
37	D	A	-3.1171
38	Q	A	-2.5157
39	P	A	-1.5972
40	T	A	-0.8345
41	L	A	0.1067
42	K	A	-0.6099
43	D	A	-0.8910
44	I	A	0.2608
45	L	A	0.0000
46	V	A	0.0000
47	A	A	-0.2265
48	V	A	0.0000
49	L	A	0.0000
50	K	A	-1.4231
51	T	A	-0.6042
52	I	A	0.0000
53	Q	A	-1.1563
54	A	A	-0.7065
55	A	A	-0.5763
56	Q	A	-0.7744
57	P	A	-1.1999
58	Q	A	-1.3959
59	S	A	0.0000
60	L	A	0.0000
61	P	A	-0.5279
62	P	A	-0.3989
63	L	A	0.0764
64	P	A	-0.4194
65	P	A	-0.7725
66	L	A	0.0000
67	E	A	-1.8051
68	T	A	-0.9793
69	L	A	-0.7436
70	S	A	-0.6090
71	V	A	-0.2674
72	P	A	-0.5698
73	Q	A	-1.1710
74	L	A	0.0000
75	T	A	-0.7270
76	A	A	-1.0196
77	L	A	-0.8654
78	L	A	0.0000
79	E	A	-2.1150
80	Q	A	-1.4638
81	A	A	0.0000
82	N	A	0.0000
83	A	A	-0.6420
84	Y	A	-0.3311
85	L	A	0.0000
86	K	A	-0.9221
87	G	A	-0.5822
88	L	A	0.4125
89	L	A	-0.2567
90	E	A	-1.4753

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	0.3213	3.9708
4.5	0.2614	3.8519
5.0	0.1842	3.7023
5.5	0.1037	3.5393
6.0	0.0365	3.3757
6.5	-0.0044	3.2218
7.0	-0.0152	3.0847
7.5	-0.0026	2.9631
8.0	0.0234	2.9144
8.5	0.0574	2.9144
9.0	0.0991	2.9144