Project name: 1070

Chain sequence(s)	A: SCCSGSSCSTCSGACTGCGSCTSCTTCTGSTDCANATTCTGSSNCTNATTCTGSSSCTGATACTGSTGCPGT
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]                                                (00:00:06)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:06)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:06)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:06)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:06)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:07)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1388a78a1d1cfe5/tmp/folded.pdb                (00:00:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)

• Minimal score value: -1.9699
• Maximal score value: 0.4988
• Average score: -0.4737
• Total score value: -34.108

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	0.0989
2	C	A	0.4988
3	C	A	-0.0830
4	S	A	-0.5248
5	G	A	-0.7069
6	S	A	-0.7280
7	S	A	-0.6377
8	C	A	0.0000
9	S	A	-0.4327
10	T	A	-0.1713
11	C	A	-0.0735
12	S	A	-0.2760
13	G	A	-0.1927
14	A	A	-0.0326
15	C	A	0.0000
16	T	A	-0.4859
17	G	A	-0.8135
18	C	A	0.0000
19	G	A	-0.7211
20	S	A	-0.6743
21	C	A	0.0000
22	T	A	-0.8641
23	S	A	-0.7308
24	C	A	0.0000
25	T	A	-0.5321
26	T	A	-0.3522
27	C	A	0.0000
28	T	A	-0.5586
29	G	A	-0.8583
30	S	A	0.0000
31	T	A	-0.8306
32	D	A	-1.1327
33	C	A	0.0000
34	A	A	-1.4831
35	N	A	-1.8975
36	A	A	0.0000
37	T	A	-0.7372
38	T	A	-0.4459
39	C	A	0.0000
40	T	A	-0.5993
41	G	A	-0.9187
42	S	A	0.0000
43	S	A	-0.8597
44	N	A	-1.2948
45	C	A	0.0000
46	T	A	-1.4209
47	N	A	-1.9699
48	A	A	0.0000
49	T	A	-0.5204
50	T	A	-0.2597
51	C	A	0.0000
52	T	A	-0.4894
53	G	A	-0.8825
54	S	A	0.0000
55	S	A	-0.6483
56	S	A	-0.8236
57	C	A	0.0000
58	T	A	-0.8811
59	G	A	-0.9972
60	A	A	0.0000
61	T	A	-0.2674
62	A	A	-0.0046
63	C	A	-0.0767
64	T	A	-0.2870
65	G	A	-0.6953
66	S	A	-0.5672
67	T	A	-0.4643
68	G	A	-0.6427
69	C	A	-0.4229
70	P	A	-0.6497
71	G	A	-0.6522
72	T	A	-0.4331

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 likely a peptide. Results may be inaccurate. The input structure is globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.1454	2.1416
4.5	-0.1518	2.1416
5.0	-0.1587	2.1416
5.5	-0.1657	2.1416
6.0	-0.1727	2.1416
6.5	-0.1798	2.1416
7.0	-0.1867	2.1416
7.5	-0.1935	2.1416
8.0	-0.1996	2.1416
8.5	-0.2045	2.1416
9.0	-0.2074	2.1416