Project name: 1134

Chain sequence(s)	A: SCCSGSSCSTCSGACTGCGSCTGCTTCTGSTDCSSATTCTGSTSCTSATTCTGSSSCSNATTCTGSSGCSGATACTTSAGCPGS
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                                          (00:00:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/264a9be9fbc8360/tmp/folded.pdb                (00:00:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:15)

• Minimal score value: -1.7023
• Maximal score value: 0.5247
• Average score: -0.4127
• Total score value: -34.6689

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	-0.0862
2	C	A	0.1432
3	C	A	0.5247
4	S	A	-0.1424
5	G	A	-0.6588
6	S	A	-0.5483
7	S	A	-0.3136
8	C	A	0.0000
9	S	A	-0.4248
10	T	A	-0.1660
11	C	A	-0.0443
12	S	A	-0.4170
13	G	A	-0.5065
14	A	A	-0.1807
15	C	A	0.0000
16	T	A	-0.4209
17	G	A	-0.8759
18	C	A	0.0000
19	G	A	-0.9910
20	S	A	-0.9239
21	C	A	0.0000
22	T	A	-0.6054
23	G	A	-0.6061
24	C	A	0.0000
25	T	A	-0.3904
26	T	A	-0.3037
27	C	A	0.0000
28	T	A	-0.5198
29	G	A	-1.0270
30	S	A	0.0000
31	T	A	-0.8877
32	D	A	-1.1041
33	C	A	0.0000
34	S	A	-0.5687
35	S	A	-0.6705
36	A	A	0.0000
37	T	A	-0.2408
38	T	A	-0.1303
39	C	A	0.0000
40	T	A	-0.5163
41	G	A	-0.9170
42	S	A	0.0000
43	T	A	-0.6936
44	S	A	-0.6052
45	C	A	0.0000
46	T	A	-0.7348
47	S	A	-0.8562
48	A	A	0.0000
49	T	A	-0.3841
50	T	A	-0.1235
51	C	A	0.0000
52	T	A	-0.5516
53	G	A	-0.9329
54	S	A	0.0000
55	S	A	-0.6285
56	S	A	-0.7248
57	C	A	0.0000
58	S	A	-1.0982
59	N	A	-1.7023
60	A	A	0.0000
61	T	A	-0.4843
62	T	A	-0.2403
63	C	A	0.0000
64	T	A	-0.3623
65	G	A	-0.7162
66	S	A	0.0000
67	S	A	-0.6753
68	G	A	-0.7882
69	C	A	0.0000
70	S	A	-1.1102
71	G	A	-1.2957
72	A	A	0.0000
73	T	A	-0.4764
74	A	A	-0.0819
75	C	A	-0.1583
76	T	A	-0.1098
77	T	A	-0.2145
78	S	A	-0.4432
79	A	A	-0.4693
80	G	A	-0.7769
81	C	A	-0.6402
82	P	A	-0.7635
83	G	A	-0.7761
84	S	A	-0.5304

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	-0.193	1.4956
4.5	-0.1999	1.4956
5.0	-0.2073	1.4956
5.5	-0.2147	1.4956
6.0	-0.2222	1.4956
6.5	-0.2297	1.4956
7.0	-0.2371	1.4956
7.5	-0.2442	1.4956
8.0	-0.2506	1.4956
8.5	-0.2555	1.4956
9.0	-0.2584	1.4956