Project name: 148

Chain sequence(s)	A: SCCSGSSCSTCKGACTGCGSCTGCTTCTGSTDCANATTCTSSSSCTSASTCTGSTSCTNANTCTGSSSCSGATACTSSSGCPGT
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:00:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dfede9988045596/tmp/folded.pdb                (00:00:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)

• Minimal score value: -1.9105
• Maximal score value: 0.0683
• Average score: -0.556
• Total score value: -46.7

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	-0.0579
2	C	A	0.0683
3	C	A	-0.1727
4	S	A	-0.4224
5	G	A	-0.7096
6	S	A	-0.6469
7	S	A	-0.7012
8	C	A	0.0000
9	S	A	-0.7167
10	T	A	-0.6471
11	C	A	0.0000
12	K	A	-1.9105
13	G	A	-1.1486
14	A	A	-0.5715
15	C	A	0.0000
16	T	A	-0.3353
17	G	A	-0.6313
18	C	A	0.0000
19	G	A	-0.7150
20	S	A	-0.9458
21	C	A	0.0000
22	T	A	-1.2907
23	G	A	-1.5211
24	C	A	0.0000
25	T	A	-0.9765
26	T	A	-0.6160
27	C	A	0.0000
28	T	A	-0.4623
29	G	A	-0.7145
30	S	A	0.0000
31	T	A	-0.9635
32	D	A	-1.6233
33	C	A	0.0000
34	A	A	-1.1737
35	N	A	-1.6704
36	A	A	0.0000
37	T	A	-0.6108
38	T	A	-0.2878
39	C	A	0.0000
40	T	A	-0.4084
41	S	A	-0.6194
42	S	A	0.0000
43	S	A	-0.6849
44	S	A	-0.8144
45	C	A	0.0000
46	T	A	-1.0057
47	S	A	-1.1863
48	A	A	0.0000
49	S	A	-0.9660
50	T	A	-0.6554
51	C	A	0.0000
52	T	A	-0.4065
53	G	A	-0.6692
54	S	A	0.0000
55	T	A	-0.3863
56	S	A	-0.5201
57	C	A	0.0000
58	T	A	-1.2200
59	N	A	-1.8874
60	A	A	0.0000
61	N	A	-1.7487
62	T	A	-0.8497
63	C	A	0.0000
64	T	A	-0.3634
65	G	A	-0.6352
66	S	A	0.0000
67	S	A	-0.5603
68	S	A	-0.7473
69	C	A	0.0000
70	S	A	-1.1460
71	G	A	-1.3300
72	A	A	0.0000
73	T	A	-0.5707
74	A	A	-0.3112
75	C	A	-0.2859
76	T	A	-0.1921
77	S	A	-0.4144
78	S	A	-0.5182
79	S	A	-0.6233
80	G	A	-0.8522
81	C	A	0.0000
82	P	A	-0.7648
83	G	A	-0.7167
84	T	A	-0.4651

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	-0.4339	1.4671
4.5	-0.444	1.4671
5.0	-0.4551	1.4671
5.5	-0.4657	1.4671
6.0	-0.4743	1.4671
6.5	-0.4791	1.4671
7.0	-0.4803	1.4671
7.5	-0.4792	1.4671
8.0	-0.4767	1.4671
8.5	-0.4725	1.4671
9.0	-0.4654	1.4671