Project name: 21t

Chain sequence(s)	A: ADAPQPVPVLDIRGLSPAEAVDRIVDYIVARELTDIVLALETQAEEEDFAAWLSKFILHDYSPAVFTDLVLEAIGQIKAA
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                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b3487619a9b7da5/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)

• Minimal score value: -3.5476
• Maximal score value: 1.8882
• Average score: -0.9345
• Total score value: -74.7608

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	A	A	-0.9705
2	D	A	-1.9654
3	A	A	-1.2474
4	P	A	-1.0973
5	Q	A	-1.2761
6	P	A	0.0492
7	V	A	1.6552
8	P	A	1.3102
9	V	A	1.8882
10	L	A	0.2278
11	D	A	-1.5704
12	I	A	0.0000
13	R	A	-2.8604
14	G	A	-1.9951
15	L	A	-1.5193
16	S	A	-0.8253
17	P	A	-1.0228
18	A	A	-1.4139
19	E	A	-2.1292
20	A	A	0.0000
21	V	A	0.0000
22	D	A	-3.5476
23	R	A	-2.9875
24	I	A	0.0000
25	V	A	-1.7259
26	D	A	-2.3476
27	Y	A	0.0000
28	I	A	0.0000
29	V	A	-0.1045
30	A	A	-0.5982
31	R	A	-1.2100
32	E	A	-1.9354
33	L	A	-0.4627
34	T	A	-0.2795
35	D	A	-0.8065
36	I	A	0.6648
37	V	A	0.0000
38	L	A	0.7148
39	A	A	0.0454
40	L	A	-1.1789
41	E	A	-2.0430
42	T	A	-2.2534
43	Q	A	-2.6271
44	A	A	-2.4112
45	E	A	-3.0212
46	E	A	-2.7777
47	E	A	-3.3966
48	D	A	-3.0603
49	F	A	0.0000
50	A	A	0.0000
51	A	A	-1.2889
52	W	A	-0.7125
53	L	A	0.0000
54	S	A	-0.4756
55	K	A	-0.9740
56	F	A	0.5574
57	I	A	0.0000
58	L	A	-0.4581
59	H	A	-1.8181
60	D	A	-2.4459
61	Y	A	-0.8681
62	S	A	-0.4371
63	P	A	-0.4293
64	A	A	-0.0103
65	V	A	0.2287
66	F	A	0.0000
67	T	A	-1.3459
68	D	A	-2.0795
69	L	A	0.0000
70	V	A	0.0000
71	L	A	-1.8601
72	E	A	-2.7529
73	A	A	0.0000
74	I	A	0.0000
75	G	A	-1.4034
76	Q	A	-1.9673
77	I	A	-0.4529
78	K	A	-0.7683
79	A	A	-0.5037
80	A	A	-0.3827

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	0.2236	2.9677
4.5	0.0639	2.9677
5.0	-0.1384	2.9677
5.5	-0.361	2.9677
6.0	-0.5821	2.9677
6.5	-0.7826	2.9677
7.0	-0.95	2.9677
7.5	-1.084	2.9677
8.0	-1.1918	2.9677
8.5	-1.2744	2.9677
9.0	-1.3262	2.9677