Project name: S100A1

Chain sequence(s)	A: MGSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDDAVDKVMKELDENGDGEVDFQEYVVLVAALTVACNNFF
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                                          (00:02:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9139c28dc40eab6/tmp/folded.pdb                (00:02:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:40)

• Minimal score value: -4.0306
• Maximal score value: 2.2277
• Average score: -0.9896
• Total score value: -84.1173

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	0.3667
2	G	A	-0.9142
3	S	A	-1.1004
4	E	A	-1.8014
5	L	A	-0.4854
6	E	A	-2.0206
7	T	A	-1.5022
8	A	A	-0.8848
9	M	A	-0.7797
10	E	A	-2.0091
11	T	A	-0.9991
12	L	A	0.1167
13	I	A	-0.0931
14	N	A	-1.2340
15	V	A	-0.6752
16	F	A	0.0000
17	H	A	-0.9672
18	A	A	-0.8960
19	H	A	-1.5891
20	S	A	0.0000
21	G	A	-2.3940
22	K	A	-3.3039
23	E	A	-3.3716
24	G	A	-2.4108
25	D	A	-2.3644
26	K	A	-2.6825
27	Y	A	-0.6448
28	K	A	-1.7248
29	L	A	0.0000
30	S	A	-2.7540
31	K	A	-2.9774
32	K	A	-3.1807
33	E	A	0.0000
34	L	A	0.0000
35	K	A	-2.4340
36	E	A	-1.9364
37	L	A	0.0000
38	L	A	0.0000
39	Q	A	-1.8723
40	T	A	-1.6310
41	E	A	-2.0491
42	L	A	-0.7756
43	S	A	-0.6484
44	G	A	-0.2541
45	F	A	0.0708
46	L	A	0.4119
47	D	A	-1.6139
53	D	A	-2.7616
54	A	A	-2.0419
55	V	A	0.0000
56	D	A	-3.6325
57	K	A	-3.3648
58	V	A	-2.5043
59	M	A	0.0000
60	K	A	-4.0306
61	E	A	-3.6236
62	L	A	0.0000
63	D	A	-3.3762
64	E	A	-3.7129
65	N	A	-3.1422
66	G	A	-3.0090
67	D	A	-2.5584
68	G	A	-2.3156
69	E	A	-2.5696
70	V	A	0.0000
71	D	A	-1.1865
72	F	A	0.2882
73	Q	A	-0.8788
74	E	A	0.0000
75	Y	A	0.0000
76	V	A	1.0750
77	V	A	1.1296
78	L	A	0.8723
79	V	A	1.3626
80	A	A	1.3573
81	A	A	1.4016
82	L	A	1.2038
83	T	A	1.1172
84	V	A	1.5627
85	A	A	1.1460
86	C	A	1.1452
87	N	A	0.2291
88	N	A	0.3190
89	F	A	2.2277
90	F	A	2.1630

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	-0.324	6.0944
4.5	-0.4406	6.0944
5.0	-0.5921	6.0944
5.5	-0.7506	6.0944
6.0	-0.8851	6.0944
6.5	-0.9689	6.0944
7.0	-0.9923	6.0944
7.5	-0.9689	6.0944
8.0	-0.9187	6.0944
8.5	-0.8524	6.0944
9.0	-0.7728	6.0944