Project name: 600

Chain sequence(s)	A: GCCSGGSCTTCTGACTGCGSCTNATTCTGSASCSSASTCTGSSNCTTATTCTGSSSCTSATACTTCSGCSGS
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (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                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5509639660eb812/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:09)

• Minimal score value: -1.3785
• Maximal score value: 0.2464
• Average score: -0.3857
• Total score value: -27.7686

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	-0.2758
2	C	A	0.2464
3	C	A	-0.1930
4	S	A	-0.6679
5	G	A	-0.9121
6	G	A	-0.7168
7	S	A	-0.5761
8	C	A	-0.3201
9	T	A	-0.4817
10	T	A	-0.3542
11	C	A	0.0000
12	T	A	-0.5640
13	G	A	-0.3730
14	A	A	-0.2724
15	C	A	0.0000
16	T	A	-0.6231
17	G	A	-0.9466
18	C	A	0.0000
19	G	A	-0.7256
20	S	A	-0.6268
21	C	A	0.0000
22	T	A	-0.9158
23	N	A	-1.3785
24	A	A	0.0000
25	T	A	-0.5212
26	T	A	-0.3247
27	C	A	0.0000
28	T	A	-0.5987
29	G	A	-0.9196
30	S	A	0.0000
31	A	A	-0.6513
32	S	A	-0.7156
33	C	A	0.0000
34	S	A	-0.7907
35	S	A	-0.7998
36	A	A	0.0000
37	S	A	-0.2835
38	T	A	-0.1806
39	C	A	0.0000
40	T	A	-0.5013
41	G	A	-0.8016
42	S	A	0.0000
43	S	A	-0.7826
44	N	A	-1.0220
45	C	A	0.0000
46	T	A	-0.5814
47	T	A	-0.4107
48	A	A	0.0000
49	T	A	-0.1813
50	T	A	-0.0706
51	C	A	0.0000
52	T	A	-0.2805
53	G	A	-0.5722
54	S	A	0.0000
55	S	A	-0.5804
56	S	A	-0.6627
57	C	A	0.0000
58	T	A	-0.5947
59	S	A	-0.4229
60	A	A	0.0000
61	T	A	-0.1576
62	A	A	0.0942
63	C	A	0.1404
64	T	A	-0.0275
65	T	A	-0.1683
66	C	A	-0.1832
67	S	A	-0.4088
68	G	A	-0.6809
69	C	A	-0.4629
70	S	A	-0.6355
71	G	A	-0.7435
72	S	A	-0.6073

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	-0.2296	1.3464
4.5	-0.2296	1.3464
5.0	-0.2296	1.3464
5.5	-0.2296	1.3464
6.0	-0.2296	1.3464
6.5	-0.2296	1.3464
7.0	-0.2296	1.3464
7.5	-0.2296	1.3464
8.0	-0.2296	1.3464
8.5	-0.2296	1.3464
9.0	-0.2296	1.3464