Project name: 001_844

Chain sequence(s)	A: SCCSGSSCSSCTGACTGCGSCTGCTTCTGSTDCANATTCTGSSSCTTATTCTGSTSCTNATTCTGSSSCTGATACTGSTGCPGS
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:00:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1bc91a5a7e53bc0/tmp/folded.pdb                (00:00:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:51)

• Minimal score value: -1.6832
• Maximal score value: 0.3942
• Average score: -0.4637
• Total score value: -38.9496

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	0.1152
2	C	A	0.3942
3	C	A	0.0165
4	S	A	-0.3884
5	G	A	-0.7063
6	S	A	-0.7182
7	S	A	-0.7266
8	C	A	0.0000
9	S	A	-0.4954
10	S	A	-0.2899
11	C	A	-0.1759
12	T	A	-0.3107
13	G	A	-0.2966
14	A	A	-0.0700
15	C	A	0.0000
16	T	A	-0.3516
17	G	A	-0.7881
18	C	A	0.0000
19	G	A	-0.9191
20	S	A	-0.9085
21	C	A	0.0000
22	T	A	-0.9532
23	G	A	-1.0343
24	C	A	0.0000
25	T	A	-0.4918
26	T	A	-0.3551
27	C	A	0.0000
28	T	A	-0.6735
29	G	A	-1.0858
30	S	A	0.0000
31	T	A	-1.0535
32	D	A	-1.4152
33	C	A	0.0000
34	A	A	-1.0717
35	N	A	-1.6321
36	A	A	0.0000
37	T	A	-0.5033
38	T	A	-0.2801
39	C	A	0.0000
40	T	A	-0.5683
41	G	A	-0.9799
42	S	A	0.0000
43	S	A	-0.8216
44	S	A	-0.7155
45	C	A	0.0000
46	T	A	-0.9621
47	T	A	-1.0755
48	A	A	0.0000
49	T	A	-0.5292
50	T	A	-0.2449
51	C	A	0.0000
52	T	A	-0.6240
53	G	A	-1.0071
54	S	A	0.0000
55	T	A	-0.5544
56	S	A	-0.5302
57	C	A	0.0000
58	T	A	-0.8932
59	N	A	-1.6832
60	A	A	0.0000
61	T	A	-0.4793
62	T	A	-0.2722
63	C	A	0.0000
64	T	A	-0.5176
65	G	A	-0.9642
66	S	A	0.0000
67	S	A	-0.6328
68	S	A	-0.3977
69	C	A	0.0000
70	T	A	-0.7019
71	G	A	-1.0236
72	A	A	-0.7195
73	T	A	-0.4142
74	A	A	-0.0547
75	C	A	-0.1817
76	T	A	-0.3159
77	G	A	-0.7328
78	S	A	-0.6003
79	T	A	-0.4192
80	G	A	-0.3824
81	C	A	-0.1716
82	P	A	-0.4999
83	G	A	-0.6141
84	S	A	-0.4959

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	-0.09	2.196
4.5	-0.0975	2.196
5.0	-0.1072	2.196
5.5	-0.1177	2.196
6.0	-0.1286	2.196
6.5	-0.1397	2.196
7.0	-0.1507	2.196
7.5	-0.1616	2.196
8.0	-0.1724	2.196
8.5	-0.1824	2.196
9.0	-0.1909	2.196