Project name: 394

Chain sequence(s)	A: GSPYSVLSDIVATAKAILSQLNVPVPENISLNDLMDLTVAALKASSNPAIAALGEQIDALWSNILATGMDGEVGLITPASMADLNSILGLLNDALALLQA
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                                          (00:00:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/53d247a28b8b27b/tmp/folded.pdb                (00:00:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:48)

• Minimal score value: -2.6816
• Maximal score value: 2.423
• Average score: -0.5605
• Total score value: -56.0461

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	-0.4563
2	S	A	0.2726
3	P	A	0.5095
4	Y	A	0.9007
5	S	A	-0.0994
6	V	A	0.0000
7	L	A	0.0356
8	S	A	-0.4266
9	D	A	-1.8080
10	I	A	0.0000
11	V	A	-0.3465
12	A	A	-0.7280
13	T	A	-0.8774
14	A	A	0.0000
15	K	A	-1.0017
16	A	A	-0.7929
17	I	A	0.0000
18	L	A	0.0000
19	S	A	-1.0231
20	Q	A	-1.2855
21	L	A	-0.5779
22	N	A	-1.1859
23	V	A	-0.3541
24	P	A	-0.5124
25	V	A	-0.5779
26	P	A	-1.2598
27	E	A	-2.3279
28	N	A	-1.9285
29	I	A	-1.3677
30	S	A	-1.4825
31	L	A	-0.9396
32	N	A	-2.1531
33	D	A	-2.6816
34	L	A	0.0000
35	M	A	0.0000
36	D	A	-2.6212
37	L	A	-1.0448
38	T	A	0.0000
39	V	A	0.0000
40	A	A	-0.9859
41	A	A	-0.4240
42	L	A	0.0000
43	K	A	-1.7727
44	A	A	-0.6298
45	S	A	-0.6043
46	S	A	-0.7381
47	N	A	-0.8554
48	P	A	-0.7072
49	A	A	-0.4493
50	I	A	0.0000
51	A	A	-1.1993
52	A	A	-1.0913
53	L	A	-1.2100
54	G	A	0.0000
55	E	A	-2.6109
56	Q	A	-1.8704
57	I	A	0.0000
58	D	A	-2.1186
59	A	A	-1.2295
60	L	A	-0.6706
61	W	A	0.0000
62	S	A	-0.5107
63	N	A	-0.5257
64	I	A	0.6730
65	L	A	0.9828
66	A	A	0.3286
67	T	A	0.3465
68	G	A	1.0348
69	M	A	0.5831
70	D	A	-1.4191
71	G	A	-1.4543
72	E	A	-1.4905
73	V	A	0.5233
74	G	A	0.5095
75	L	A	1.4065
76	I	A	2.4230
77	T	A	0.9627
78	P	A	0.2786
79	A	A	0.0532
80	S	A	0.4103
81	M	A	0.0950
82	A	A	-0.4170
83	D	A	-0.6196
84	L	A	0.0000
85	N	A	-1.3700
86	S	A	-0.8714
87	I	A	0.0000
88	L	A	-1.1432
89	G	A	-1.2739
90	L	A	-1.0669
91	L	A	0.0000
92	N	A	-1.8934
93	D	A	-2.0630
94	A	A	0.0000
95	L	A	-0.7713
96	A	A	-0.6933
97	L	A	-0.1305
98	L	A	-0.4124
99	Q	A	-1.0619
100	A	A	-0.1597

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	0.352	4.1174
4.5	0.2719	4.1174
5.0	0.1709	4.1174
5.5	0.063	4.1174
6.0	-0.0406	4.1174
6.5	-0.1319	4.1174
7.0	-0.208	4.1174
7.5	-0.2716	4.1174
8.0	-0.3266	4.1174
8.5	-0.3725	4.1174
9.0	-0.4038	4.1174