Project name: 193

Chain sequence(s)	A: PCCSGSSCTSCSGACTGCGSCTGCTTCTGSTDCATATTCTGSTSCSSASTCTGSSNCATATTCTGSSSCTNATACTSSTGCPGS
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c64427ad6ede367/tmp/folded.pdb                (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:09)

• Minimal score value: -1.5006
• Maximal score value: 0.105
• Average score: -0.4316
• Total score value: -36.2514

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	P	A	-0.1183
2	C	A	0.1050
3	C	A	-0.0803
4	S	A	-0.4243
5	G	A	-0.6878
6	S	A	-0.6405
7	S	A	-0.6520
8	C	A	-0.3055
9	T	A	-0.2697
10	S	A	-0.2628
11	C	A	-0.1364
12	S	A	-0.3200
13	G	A	-0.2448
14	A	A	-0.1312
15	C	A	0.0000
16	T	A	-0.4947
17	G	A	-0.7978
18	C	A	0.0000
19	G	A	-0.9933
20	S	A	-0.8536
21	C	A	0.0000
22	T	A	-0.5218
23	G	A	-0.3474
24	C	A	0.0000
25	T	A	-0.2348
26	T	A	-0.1712
27	C	A	0.0000
28	T	A	-0.5452
29	G	A	-0.9655
30	S	A	0.0000
31	T	A	-1.0076
32	D	A	-1.3662
33	C	A	0.0000
34	A	A	-0.5674
35	T	A	-0.3876
36	A	A	0.0000
37	T	A	-0.2078
38	T	A	-0.1425
39	C	A	0.0000
40	T	A	-0.5465
41	G	A	-0.9248
42	S	A	0.0000
43	T	A	-0.8481
44	S	A	-0.8608
45	C	A	0.0000
46	S	A	-0.6665
47	S	A	-0.3868
48	A	A	0.0000
49	S	A	-0.3564
50	T	A	-0.1492
51	C	A	0.0000
52	T	A	-0.5262
53	G	A	-0.8780
54	S	A	0.0000
55	S	A	-0.8071
56	N	A	-1.0946
57	C	A	0.0000
58	A	A	-0.8599
59	T	A	-0.7595
60	A	A	0.0000
61	T	A	-0.4562
62	T	A	-0.2511
63	C	A	0.0000
64	T	A	-0.3968
65	G	A	-0.6971
66	S	A	0.0000
67	S	A	-0.6825
68	S	A	-0.8957
69	C	A	0.0000
70	T	A	-1.1098
71	N	A	-1.5006
72	A	A	0.0000
73	T	A	-0.5032
74	A	A	-0.1919
75	C	A	-0.3175
76	T	A	-0.2104
77	S	A	-0.4409
78	S	A	-0.4944
79	T	A	-0.5110
80	G	A	-0.9458
81	C	A	-0.8177
82	P	A	-0.9501
83	G	A	-0.8646
84	S	A	-0.5767

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	-0.136	2.3972
4.5	-0.1463	2.3972
5.0	-0.157	2.3972
5.5	-0.1678	2.3972
6.0	-0.1786	2.3972
6.5	-0.1894	2.3972
7.0	-0.2	2.3972
7.5	-0.21	2.3972
8.0	-0.2185	2.3972
8.5	-0.2244	2.3972
9.0	-0.2275	2.3972