Project name: 104

Chain sequence(s)	A: SLKDELGDLVVELFVEEFSLEVPASPDDSGTVIQEHVDMLNAVYQLALEKVQALSSPPSAAELKSIVLDSIEEVKAAAAA
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]                                                (00:00:10)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:10)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:10)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:10)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:10)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/85d42dd83ce360e/tmp/folded.pdb                (00:01:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)

• Minimal score value: -3.8162
• Maximal score value: 1.3584
• Average score: -1.2326
• Total score value: -98.6045

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	S	A	-1.6326
2	L	A	-1.8384
3	K	A	-3.1673
4	D	A	-3.8162
5	E	A	-3.6313
6	L	A	0.0000
7	G	A	-2.5695
8	D	A	-2.9597
9	L	A	-1.8257
10	V	A	0.0000
11	V	A	-0.4046
12	E	A	-2.0000
13	L	A	-1.3947
14	F	A	0.0000
15	V	A	-0.8699
16	E	A	-2.5594
17	E	A	-2.2099
18	F	A	-1.0919
19	S	A	-1.0011
20	L	A	-0.3857
21	E	A	-0.8227
22	V	A	0.5850
23	P	A	-0.7406
24	A	A	-0.7043
25	S	A	-1.2409
26	P	A	-1.6332
27	D	A	-2.9206
28	D	A	-2.7633
29	S	A	-1.4985
30	G	A	-0.6043
31	T	A	0.4818
32	V	A	1.3584
33	I	A	0.3028
34	Q	A	-1.4270
35	E	A	-2.2423
36	H	A	-0.9233
37	V	A	-0.5752
38	D	A	-2.4177
39	M	A	-1.5232
40	L	A	-0.5542
41	N	A	-1.4445
42	A	A	-1.2086
43	V	A	0.0000
44	Y	A	-0.9673
45	Q	A	-1.7128
46	L	A	-1.4811
47	A	A	0.0000
48	L	A	-1.7422
49	E	A	-2.5797
50	K	A	-1.7885
51	V	A	0.0000
52	Q	A	-2.0435
53	A	A	-1.0067
54	L	A	-0.3281
55	S	A	-0.2410
56	S	A	-0.4198
57	P	A	-0.5985
58	P	A	-0.8876
59	S	A	-1.0074
60	A	A	-1.0960
61	A	A	-1.2267
62	E	A	-2.0696
63	L	A	0.0000
64	K	A	-1.7160
65	S	A	-1.4415
66	I	A	-1.1411
67	V	A	0.0000
68	L	A	-1.4521
69	D	A	-2.7033
70	S	A	0.0000
71	I	A	0.0000
72	E	A	-3.4781
73	E	A	-3.1498
74	V	A	-1.7016
75	K	A	-2.0609
76	A	A	-1.2692
77	A	A	-0.7460
78	A	A	-0.7042
79	A	A	-0.0098
80	A	A	0.0399

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	-0.2237	1.7468
4.5	-0.419	1.4744
5.0	-0.6696	1.4329
5.5	-0.9405	1.4372
6.0	-1.1947	1.4519
6.5	-1.4015	1.4811
7.0	-1.547	1.5241
7.5	-1.641	1.5751
8.0	-1.7028	1.6293
8.5	-1.7418	1.6844
9.0	-1.7553	1.7396