Project name: 1199

Chain sequence(s)	A: SCCSGSSCTTCTGACTGCGSCVGNTTCTGSTDCANATTCTGSSSCSGASTCTGSTSCSTATTCTGSTACSNATACTSSSGCPGA
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                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/162ef15286f9f97/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)

• Minimal score value: -1.5913
• Maximal score value: 0.5287
• Average score: -0.406
• Total score value: -34.1029

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	0.0550
2	C	A	0.5287
3	C	A	-0.0310
4	S	A	-0.5558
5	G	A	-0.7148
6	S	A	-0.6935
7	S	A	-0.6088
8	C	A	0.0000
9	T	A	-0.0675
10	T	A	-0.0215
11	C	A	0.0000
12	T	A	-0.0234
13	G	A	-0.0702
14	A	A	0.0174
15	C	A	0.0000
16	T	A	-0.5453
17	G	A	-0.9753
18	C	A	0.0000
19	G	A	-0.7724
20	S	A	-0.5953
21	C	A	0.0000
22	V	A	-0.1942
23	G	A	-0.5964
24	N	A	0.0000
25	T	A	-0.3724
26	T	A	-0.3242
27	C	A	0.0000
28	T	A	-0.6269
29	G	A	-0.9548
30	S	A	0.0000
31	T	A	-0.9214
32	D	A	-1.3945
33	C	A	0.0000
34	A	A	-0.9905
35	N	A	-1.4742
36	A	A	0.0000
37	T	A	-0.5735
38	T	A	-0.3283
39	C	A	0.0000
40	T	A	-0.5812
41	G	A	-0.9563
42	S	A	0.0000
43	S	A	-0.7928
44	S	A	-0.8021
45	C	A	0.0000
46	S	A	-0.8547
47	G	A	-0.8277
48	A	A	0.0000
49	S	A	-0.6053
50	T	A	-0.2029
51	C	A	0.0000
52	T	A	-0.5261
53	G	A	-0.8509
54	S	A	0.0000
55	T	A	-0.4150
56	S	A	-0.4902
57	C	A	0.0000
58	S	A	-0.7454
59	T	A	-0.7505
60	A	A	0.0000
61	T	A	-0.5057
62	T	A	-0.2506
63	C	A	0.0000
64	T	A	-0.3612
65	G	A	-0.6760
66	S	A	0.0000
67	T	A	-0.4436
68	A	A	-0.5828
69	C	A	0.0000
70	S	A	-1.1475
71	N	A	-1.5913
72	A	A	0.0000
73	T	A	-0.4609
74	A	A	-0.1472
75	C	A	-0.1822
76	T	A	-0.1661
77	S	A	-0.4187
78	S	A	-0.4574
79	S	A	-0.5258
80	G	A	-0.8741
81	C	A	0.0000
82	P	A	-0.9592
83	G	A	-0.7755
84	A	A	-0.3510

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	-0.1473	1.5985
4.5	-0.1565	1.5985
5.0	-0.1678	1.5985
5.5	-0.1799	1.5985
6.0	-0.1924	1.5985
6.5	-0.205	1.5985
7.0	-0.2176	1.5985
7.5	-0.2301	1.5985
8.0	-0.2422	1.5985
8.5	-0.2535	1.5985
9.0	-0.2625	1.5985