Project name: 246

Chain sequence(s)	A: SCCSGSSCTTCTGACTGCGSCAGNTTCTGSTDCANATTCTGSTSCTNASTCTGSSDCTGATTCTGSSGCSGATACTTNTGCSGS
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8bb4e12bdbca241/tmp/folded.pdb                (00:00:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:15)

• Minimal score value: -2.0817
• Maximal score value: 0.6495
• Average score: -0.5029
• Total score value: -42.2422

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	0.1762
2	C	A	0.6495
3	C	A	0.1973
4	S	A	-0.3109
5	G	A	-0.6227
6	S	A	-0.6296
7	S	A	-0.5504
8	C	A	0.0000
9	T	A	-0.2432
10	T	A	-0.1045
11	C	A	0.0148
12	T	A	-0.0790
13	G	A	0.0133
14	A	A	0.1846
15	C	A	0.0000
16	T	A	-0.3950
17	G	A	-0.9092
18	C	A	0.0000
19	G	A	-0.8327
20	S	A	-0.7444
21	C	A	0.0000
22	A	A	-0.7987
23	G	A	-1.0509
24	N	A	0.0000
25	T	A	-0.4422
26	T	A	-0.2286
27	C	A	0.0000
28	T	A	-0.5647
29	G	A	-0.9231
30	S	A	0.0000
31	T	A	-0.9270
32	D	A	-1.4360
33	C	A	0.0000
34	A	A	-1.3915
35	N	A	-2.0817
36	A	A	0.0000
37	T	A	-0.7205
38	T	A	-0.3047
39	C	A	0.0000
40	T	A	-0.5777
41	G	A	-0.9666
42	S	A	0.0000
43	T	A	-1.0989
44	S	A	-1.3865
45	C	A	0.0000
46	T	A	-1.6235
47	N	A	-1.9342
48	A	A	0.0000
49	S	A	-0.7839
50	T	A	-0.3098
51	C	A	0.0000
52	T	A	-0.5775
53	G	A	-0.9551
54	S	A	0.0000
55	S	A	-1.2474
56	D	A	-1.9519
57	C	A	0.0000
58	T	A	-1.2557
59	G	A	-1.4209
60	A	A	0.0000
61	T	A	-0.4928
62	T	A	-0.0986
63	C	A	0.0000
64	T	A	-0.4397
65	G	A	-0.8199
66	S	A	0.0000
67	S	A	-1.0064
68	G	A	-1.1353
69	C	A	0.0000
70	S	A	-0.8857
71	G	A	-0.8320
72	A	A	-0.6728
73	T	A	-0.3200
74	A	A	-0.0632
75	C	A	-0.1096
76	T	A	-0.1491
77	T	A	-0.3334
78	N	A	-0.5141
79	T	A	-0.3758
80	G	A	-0.6506
81	C	A	-0.3575
82	S	A	-0.6186
83	G	A	-0.7430
84	S	A	-0.4790

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 globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.0914	1.3956
4.5	-0.1105	1.3956
5.0	-0.1325	1.3956
5.5	-0.1556	1.3956
6.0	-0.1792	1.3956
6.5	-0.2028	1.3956
7.0	-0.2265	1.3956
7.5	-0.2497	1.3956
8.0	-0.2721	1.3956
8.5	-0.292	1.3956
9.0	-0.3068	1.3956