Project name: 1087

Chain sequence(s)	A: SCCSGSSCTTCAGACTGCGSCTGCSTCTGSSNCASATTCTGSTNCTNATTCTGSSSCTSASTCTGSTACSNATACTTSTGCPGA
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                                          (00:00:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7b6cf9121040029/tmp/folded.pdb                (00:00:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)

• Minimal score value: -1.5676
• Maximal score value: 0.5455
• Average score: -0.3998
• Total score value: -33.5798

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	0.1135
2	C	A	0.5455
3	C	A	-0.0389
4	S	A	-0.3712
5	G	A	-0.7293
6	S	A	-0.8100
7	S	A	-0.7637
8	C	A	0.0000
9	T	A	-0.2635
10	T	A	-0.0350
11	C	A	0.1734
12	A	A	0.0387
13	G	A	0.0413
14	A	A	0.0418
15	C	A	0.0000
16	T	A	-0.6045
17	G	A	-0.9760
18	C	A	0.0000
19	G	A	-0.9226
20	S	A	-0.7067
21	C	A	0.0000
22	T	A	-0.4591
23	G	A	-0.2986
24	C	A	0.0000
25	S	A	-0.2212
26	T	A	-0.2078
27	C	A	0.0000
28	T	A	-0.5910
29	G	A	-0.9415
30	S	A	0.0000
31	S	A	-0.9014
32	N	A	-0.9089
33	C	A	0.0000
34	A	A	-0.8570
35	S	A	-0.8104
36	A	A	0.0000
37	T	A	-0.5241
38	T	A	-0.3247
39	C	A	0.0000
40	T	A	-0.5555
41	G	A	-0.8889
42	S	A	0.0000
43	T	A	-0.8246
44	N	A	-1.1160
45	C	A	0.0000
46	T	A	-1.0532
47	N	A	-1.5542
48	A	A	0.0000
49	T	A	-0.6624
50	T	A	-0.3288
51	C	A	0.0000
52	T	A	-0.4991
53	G	A	-0.8002
54	S	A	0.0000
55	S	A	-0.5804
56	S	A	-0.6819
57	C	A	0.0000
58	T	A	-0.9977
59	S	A	-1.1604
60	A	A	0.0000
61	S	A	-0.5546
62	T	A	-0.2551
63	C	A	0.0000
64	T	A	-0.2931
65	G	A	-0.5821
66	S	A	0.0000
67	T	A	-0.3446
68	A	A	-0.5433
69	C	A	0.0000
70	S	A	-1.0489
71	N	A	-1.5676
72	A	A	0.0000
73	T	A	-0.4394
74	A	A	-0.0716
75	C	A	-0.0045
76	T	A	-0.0457
77	T	A	-0.2380
78	S	A	-0.2867
79	T	A	-0.3184
80	G	A	-0.6563
81	C	A	-0.5753
82	P	A	-0.8107
83	G	A	-0.7260
84	A	A	-0.2017

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	-0.1059	1.9282
4.5	-0.1059	1.9282
5.0	-0.1059	1.9282
5.5	-0.1059	1.9282
6.0	-0.1059	1.9282
6.5	-0.1059	1.9282
7.0	-0.1059	1.9282
7.5	-0.1059	1.9282
8.0	-0.1059	1.9282
8.5	-0.1059	1.9282
9.0	-0.1059	1.9282