Project name: AB21-PrD

Chain sequence(s)	A: MSGGGPSGGGPGGSGRARTSSFAEPGGGGGGGGGGPGGSASGPGGTGGGKASVGAMGGGVGASSSGGGPGGSGGGGSGGPGAG
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/78dd23d77315bf6/tmp/folded.pdb                (00:00:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:28)

• Minimal score value: -2.6994
• Maximal score value: 1.3586
• Average score: -0.8492
• Total score value: -70.4854

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	0.7753
2	S	A	-0.1073
3	G	A	-0.6797
4	G	A	-0.9461
5	G	A	-1.0830
6	P	A	-0.9498
7	S	A	-0.9368
8	G	A	-1.0908
9	G	A	-1.1630
10	G	A	-1.1681
11	P	A	-1.0309
12	G	A	-1.1622
13	G	A	-1.3438
14	S	A	-1.3302
15	G	A	-1.9352
16	R	A	-2.6994
17	A	A	-1.9472
18	R	A	-2.5327
19	T	A	-1.1648
20	S	A	-0.6279
21	S	A	0.1068
22	F	A	1.3489
23	A	A	-0.0733
24	E	A	-1.7213
25	P	A	-1.3086
26	G	A	-1.4833
27	G	A	-1.4417
28	G	A	-1.2317
29	G	A	-1.2626
30	G	A	-1.2527
31	G	A	-1.2790
32	G	A	-1.2873
33	G	A	-1.2592
34	G	A	-1.2368
35	G	A	-1.1910
36	P	A	-1.0133
37	G	A	-1.0653
38	G	A	-0.9374
39	S	A	-0.6901
40	A	A	-0.5115
41	S	A	-0.6414
42	G	A	-0.8777
43	P	A	-0.8604
44	G	A	-1.0294
45	G	A	-1.0553
46	T	A	-0.8598
47	G	A	-1.2702
48	G	A	-1.4489
49	G	A	-1.6778
50	K	A	-1.9128
51	A	A	-0.6150
52	S	A	-0.0043
53	V	A	1.3586
54	G	A	0.5235
55	A	A	0.4839
56	M	A	0.7803
57	G	A	-0.1686
58	G	A	-0.3265
59	G	A	0.0708
60	V	A	1.1508
61	G	A	0.1559
62	A	A	0.0143
63	S	A	-0.3211
64	S	A	-0.6767
65	S	A	-0.8030
66	G	A	-1.0519
67	G	A	-1.1489
68	G	A	-1.1760
69	P	A	-1.0121
70	G	A	-1.1468
71	G	A	-1.1371
72	S	A	-1.0190
73	G	A	-1.1996
74	G	A	-1.1970
75	G	A	-1.2039
76	G	A	-1.1843
77	S	A	-1.0239
78	G	A	-1.1248
79	G	A	-1.0543
80	P	A	-0.8835
81	G	A	-0.8800
82	A	A	-0.5245
83	G	A	-0.5930

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	-0.0817	3.7765
4.5	-0.0893	3.7144
5.0	-0.1	3.6236
5.5	-0.1114	3.5193
6.0	-0.12	3.4177
6.5	-0.1231	3.3353
7.0	-0.1198	3.2844
7.5	-0.1118	3.2611
8.0	-0.1015	3.2525
8.5	-0.0903	3.2496
9.0	-0.079	3.2487