Project name: 47t

Chain sequence(s)	A: GTSAELLGLELAHLEKLLQIQPTSPSLKASALSTIAFIGQNFTLSAEQSALLAQLGAEVDAENYSEALATLAKLKASVAA
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                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e145cb965a7067/tmp/folded.pdb                 (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)

• Minimal score value: -2.4969
• Maximal score value: 0.7503
• Average score: -0.7259
• Total score value: -58.0691

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	-0.8616
2	T	A	-0.8696
3	S	A	-0.6643
4	A	A	-0.6123
5	E	A	-1.4295
6	L	A	0.0498
7	L	A	0.0000
8	G	A	-0.2600
9	L	A	0.7503
10	E	A	0.0631
11	L	A	0.0000
12	A	A	-0.6799
13	H	A	-1.4988
14	L	A	0.0000
15	E	A	-1.5419
16	K	A	-2.2841
17	L	A	-1.2540
18	L	A	0.0000
19	Q	A	-1.6851
20	I	A	-0.5595
21	Q	A	-1.1365
22	P	A	-0.8831
23	T	A	-0.7770
24	S	A	-0.5661
25	P	A	-0.6160
26	S	A	-0.3453
27	L	A	-0.3885
28	K	A	-0.9633
29	A	A	-0.4161
30	S	A	-0.0890
31	A	A	0.0000
32	L	A	-0.0146
33	S	A	0.2473
34	T	A	0.0460
35	I	A	0.0000
36	A	A	-0.0309
37	F	A	0.2524
38	I	A	0.0000
39	G	A	-0.9574
40	Q	A	-1.5521
41	N	A	-1.5638
42	F	A	-0.5997
43	T	A	-0.4490
44	L	A	-0.4395
45	S	A	-0.5830
46	A	A	-0.8933
47	E	A	-1.7993
48	Q	A	-1.3430
49	S	A	-0.8130
50	A	A	-0.7814
51	L	A	-1.0636
52	L	A	0.0000
53	A	A	-0.4456
54	Q	A	-1.2144
55	L	A	0.0000
56	G	A	-0.9151
57	A	A	-1.1862
58	E	A	-1.7972
59	V	A	0.0000
60	D	A	-2.4219
61	A	A	-1.7334
62	E	A	-2.4969
63	N	A	-2.0635
64	Y	A	-1.4568
65	S	A	-1.2658
66	E	A	-1.9109
67	A	A	0.0000
68	L	A	-0.8480
69	A	A	-0.6797
70	T	A	0.0000
71	L	A	0.0000
72	A	A	-1.0298
73	K	A	-1.7389
74	L	A	0.0000
75	K	A	-1.1563
76	A	A	-0.7426
77	S	A	-0.7937
78	V	A	-0.3140
79	A	A	-0.1142
80	A	A	0.1120

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	-0.2187	2.08
4.5	-0.2817	2.0758
5.0	-0.3597	2.0685
5.5	-0.4355	2.0591
6.0	-0.4934	2.0491
6.5	-0.5228	2.0402
7.0	-0.5221	2.0338
7.5	-0.4995	2.0304
8.0	-0.465	2.029
8.5	-0.4239	2.0285
9.0	-0.3774	2.0283