Project name: 9c995a09afafddd

Chain sequence(s)	A: SASASLGASVKITCSLSTWHRNHPIAWHQQQTGKGPRYLMRLNSDGSHNKGDGIPDRFSGSSFGGERYLTISSLQSEDEADYYCQTWGTGIHVFGTGTKVSVL
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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9c995a09afafddd/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:46)

• Minimal score value: -2.7246
• Maximal score value: 2.0986
• Average score: -0.6044
• Total score value: -62.2525

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	-0.9295
2	A	A	-0.9709
3	S	A	-0.0871
4	A	A	0.4323
5	S	A	0.9795
6	L	A	1.3865
7	G	A	0.0138
8	A	A	0.1343
9	S	A	-0.7367
10	V	A	0.0000
11	K	A	-1.7888
12	I	A	0.0000
13	T	A	-0.6030
14	C	A	0.0000
15	S	A	-0.6592
16	L	A	-1.0523
17	S	A	-0.7009
18	T	A	-0.5492
19	W	A	0.1695
20	H	A	-1.2248
21	R	A	-2.4862
22	N	A	-2.7246
23	H	A	-1.6410
24	P	A	-1.4051
25	I	A	0.0000
26	A	A	0.0000
27	W	A	0.0000
28	H	A	0.0000
29	Q	A	0.0000
30	Q	A	-1.8258
31	Q	A	-2.1275
32	T	A	-1.3357
33	G	A	-1.5655
34	K	A	-2.5540
35	G	A	-1.8520
36	P	A	-1.4385
37	R	A	-1.2724
38	Y	A	-0.4040
39	L	A	0.0000
40	M	A	0.0000
41	R	A	-1.9252
42	L	A	0.0000
43	N	A	-1.8095
44	S	A	-1.9525
45	D	A	-2.0261
46	G	A	-1.0701
47	S	A	-1.4764
48	H	A	-2.0048
49	N	A	-2.4793
50	K	A	-2.3697
51	G	A	-1.9116
52	D	A	-2.2619
53	G	A	-1.7016
54	I	A	0.0000
55	P	A	-1.5204
56	D	A	-2.1548
57	R	A	-1.3632
58	F	A	0.0000
59	S	A	-1.1521
60	G	A	-0.9231
61	S	A	-0.4619
62	S	A	-0.2564
63	F	A	0.8750
64	G	A	-0.6966
65	G	A	-1.2169
66	E	A	-0.7888
67	R	A	0.0000
68	Y	A	-0.2539
69	L	A	0.0000
70	T	A	-0.9003
71	I	A	0.0000
72	S	A	-1.1220
73	S	A	-0.5354
74	L	A	0.0000
75	Q	A	-0.9969
76	S	A	-1.0237
77	E	A	-2.1704
78	D	A	0.0000
79	E	A	-2.1476
80	A	A	0.0000
81	D	A	-1.4383
82	Y	A	0.0000
83	Y	A	0.1164
84	C	A	0.6285
85	Q	A	0.7012
86	T	A	0.6704
87	W	A	0.8752
88	G	A	0.3659
89	T	A	0.1348
90	G	A	0.2823
91	I	A	1.6418
92	H	A	1.0002
93	V	A	2.0986
94	F	A	1.9307
95	G	A	0.8653
96	T	A	0.1343
97	G	A	-0.4008
98	T	A	-0.9531
99	K	A	-1.9615
100	V	A	0.0000
101	S	A	-0.4333
102	V	A	0.3798
103	L	A	1.7260

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	-0.6349	3.5191
4.5	-0.6828	3.5208
5.0	-0.7342	3.5261
5.5	-0.781	3.5408
6.0	-0.8147	3.5752
6.5	-0.8283	3.6319
7.0	-0.8237	3.6922
7.5	-0.8092	3.7329
8.0	-0.7883	3.7517
8.5	-0.7609	3.7586
9.0	-0.727	3.7609