Project name: 1643

Chain sequence(s)	A: GCSGGRCSTCSGACTGCGSCTGCTTCTGSTDCANATTCTGSTSCTSATTCTGSSSCSSASTCTGSTACTGASACTSSSGCPGS
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9fd978db1035fe8/tmp/folded.pdb                (00:00:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:29)

• Minimal score value: -2.4765
• Maximal score value: 0.0
• Average score: -0.5563
• Total score value: -46.169

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	G	A	-0.7249
2	C	A	-1.0691
3	S	A	-1.3863
4	G	A	-1.5131
5	G	A	-1.9001
6	R	A	-2.4765
7	C	A	0.0000
8	S	A	-1.1111
9	T	A	-0.8409
10	C	A	-0.8030
11	S	A	-0.4920
12	G	A	-0.4189
13	A	A	-0.3228
14	C	A	0.0000
15	T	A	-0.9788
16	G	A	-1.2431
17	C	A	0.0000
18	G	A	-1.4000
19	S	A	-1.2750
20	C	A	0.0000
21	T	A	-1.0873
22	G	A	-0.9403
23	C	A	0.0000
24	T	A	-0.5095
25	T	A	-0.4073
26	C	A	0.0000
27	T	A	-0.5592
28	G	A	-0.9778
29	S	A	0.0000
30	T	A	-0.9845
31	D	A	-1.4393
32	C	A	0.0000
33	A	A	-1.1339
34	N	A	-1.6441
35	A	A	0.0000
36	T	A	-0.4425
37	T	A	-0.2882
38	C	A	0.0000
39	T	A	-0.5439
40	G	A	-0.8554
41	S	A	0.0000
42	T	A	-0.6975
43	S	A	-0.7353
44	C	A	0.0000
45	T	A	-0.7749
46	S	A	-0.8255
47	A	A	0.0000
48	T	A	-0.4051
49	T	A	-0.1816
50	C	A	0.0000
51	T	A	-0.5324
52	G	A	-0.8518
53	S	A	0.0000
54	S	A	-0.4998
55	S	A	-0.3563
56	C	A	0.0000
57	S	A	-0.5843
58	S	A	-0.6302
59	A	A	0.0000
60	S	A	-0.3958
61	T	A	-0.1862
62	C	A	0.0000
63	T	A	-0.3777
64	G	A	-0.7310
65	S	A	0.0000
66	T	A	-0.4404
67	A	A	-0.4116
68	C	A	0.0000
69	T	A	-0.6649
70	G	A	-0.7441
71	A	A	0.0000
72	S	A	-0.3885
73	A	A	-0.0159
74	C	A	-0.1202
75	T	A	-0.1540
76	S	A	-0.4420
77	S	A	-0.4781
78	S	A	-0.5648
79	G	A	-0.6123
80	C	A	-0.5772
81	P	A	-0.7138
82	G	A	-0.7262
83	S	A	-0.5808

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	-0.4103	1.4468
4.5	-0.4151	1.4468
5.0	-0.4222	1.4468
5.5	-0.4308	1.4468
6.0	-0.44	1.4468
6.5	-0.4494	1.4468
7.0	-0.4589	1.4468
7.5	-0.4683	1.4468
8.0	-0.4777	1.4468
8.5	-0.4867	1.4468
9.0	-0.495	1.4468