Project name: 664

Chain sequence(s)	A: SCCSGSSCSTCSGACTGCGSCTGCTTCTGSTDCSAATTCTSSTNCTSATTCTGSTSCTNANTCTGSSSCSGATACTSSSGCPGA
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4c689dd848fc0ce/tmp/folded.pdb                (00:00:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:20)

• Minimal score value: -1.9197
• Maximal score value: 0.6379
• Average score: -0.4491
• Total score value: -37.7206

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	0.1044
2	C	A	0.6379
3	C	A	0.2931
4	S	A	-0.2410
5	G	A	-0.5815
6	S	A	-0.6193
7	S	A	-0.5223
8	C	A	0.0000
9	S	A	-0.5288
10	T	A	-0.2531
11	C	A	0.0000
12	S	A	-0.2367
13	G	A	-0.0108
14	A	A	0.1127
15	C	A	0.0000
16	T	A	-0.3584
17	G	A	-0.8510
18	C	A	0.0000
19	G	A	-0.7727
20	S	A	-0.8043
21	C	A	0.0000
22	T	A	-0.4972
23	G	A	-0.5013
24	C	A	0.0000
25	T	A	-0.1709
26	T	A	-0.0956
27	C	A	0.0000
28	T	A	-0.5240
29	G	A	-0.7811
30	S	A	0.0000
31	T	A	-0.8826
32	D	A	-1.2323
33	C	A	0.0000
34	S	A	-0.5101
35	A	A	-0.3559
36	A	A	0.0000
37	T	A	-0.3246
38	T	A	-0.1188
39	C	A	0.0000
40	T	A	-0.4421
41	S	A	-0.6243
42	S	A	0.0000
43	T	A	-0.7842
44	N	A	-1.0180
45	C	A	0.0000
46	T	A	-0.8502
47	S	A	-0.9744
48	A	A	0.0000
49	T	A	-0.8013
50	T	A	-0.6068
51	C	A	0.0000
52	T	A	-0.4824
53	G	A	-0.7250
54	S	A	0.0000
55	T	A	-0.5654
56	S	A	-0.7023
57	C	A	0.0000
58	T	A	-1.2103
59	N	A	-1.9197
60	A	A	0.0000
61	N	A	-1.7085
62	T	A	-0.8673
63	C	A	0.0000
64	T	A	-0.4561
65	G	A	-0.8034
66	S	A	0.0000
67	S	A	-0.6776
68	S	A	-0.6736
69	C	A	0.0000
70	S	A	-1.0062
71	G	A	-1.4166
72	A	A	-1.2877
73	T	A	-0.8691
74	A	A	-0.3576
75	C	A	-0.4159
76	T	A	-0.2238
77	S	A	-0.4907
78	S	A	-0.6157
79	S	A	-0.6835
80	G	A	-0.7997
81	C	A	-0.5249
82	P	A	-0.6264
83	G	A	-0.6056
84	A	A	-0.2781

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	-0.2942	1.2669
4.5	-0.2994	1.2669
5.0	-0.3058	1.2669
5.5	-0.3129	1.2669
6.0	-0.3203	1.2669
6.5	-0.3276	1.2669
7.0	-0.335	1.2669
7.5	-0.3424	1.2669
8.0	-0.3496	1.2669
8.5	-0.3563	1.2669
9.0	-0.3619	1.2669