Project name: ORF8_WT_7JTL

Chain sequence(s)	A: QECSLQSCTQHQPYVVDDPCPIHFYSKWYIRVGARKSAPLIELCVDESKSPIQYIDIGNYTVSCLPFTINCQEPKLGSLVVRCSFYEDFLEYHDVRVVLDFI
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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/9a06861848f797d/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)

• Minimal score value: -2.9054
• Maximal score value: 2.0911
• Average score: -0.3647
• Total score value: -37.1996

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
18	Q	A	-2.1903
19	E	A	-2.5746
20	C	A	-0.6958
21	S	A	-0.2769
22	L	A	0.9446
23	Q	A	0.1353
24	S	A	-0.1759
25	C	A	0.0000
26	T	A	-0.5859
27	Q	A	-1.8821
28	H	A	-2.2229
29	Q	A	-2.1447
30	P	A	-0.8959
31	Y	A	-0.0686
32	V	A	1.1679
33	V	A	0.0000
34	D	A	-2.0244
35	D	A	-1.9883
36	P	A	-1.2462
37	C	A	-0.2325
38	P	A	0.8513
39	I	A	1.8672
40	H	A	0.9436
41	F	A	1.9121
42	Y	A	0.9636
43	S	A	-0.3140
44	K	A	-0.9571
45	W	A	0.0000
46	Y	A	0.0000
47	I	A	0.0000
48	R	A	-1.2260
49	V	A	-0.9297
50	G	A	-1.4823
51	A	A	-1.7943
52	R	A	-2.9054
53	K	A	-2.7912
54	S	A	-1.7196
55	A	A	-1.3930
56	P	A	-0.8765
57	L	A	-0.5990
58	I	A	0.0457
59	E	A	-0.8062
60	L	A	-0.0408
61	C	A	0.5776
62	V	A	0.0412
63	D	A	-1.7275
64	E	A	-2.5003
67	S	A	-2.0723
68	K	A	-2.0326
69	S	A	-0.7394
70	P	A	-0.0272
71	I	A	1.2116
72	Q	A	0.2822
73	Y	A	1.4192
74	I	A	1.6904
75	D	A	0.5014
76	I	A	1.4619
77	G	A	-0.1566
78	N	A	-0.8808
79	Y	A	0.0000
80	T	A	0.0034
81	V	A	0.5220
82	S	A	1.1510
83	C	A	2.0095
84	L	A	2.0507
85	P	A	0.9965
86	F	A	0.0000
87	T	A	0.0000
88	I	A	0.0000
89	N	A	-1.3429
90	C	A	0.0000
91	Q	A	-1.9596
92	E	A	-1.7978
93	P	A	-1.3905
94	K	A	-1.8378
95	L	A	-0.4914
96	G	A	-0.9882
97	S	A	0.0000
98	L	A	0.0000
99	V	A	0.0000
100	V	A	0.0000
101	R	A	-0.6893
102	C	A	0.0000
103	S	A	0.0000
104	F	A	2.0911
105	Y	A	0.6092
106	E	A	-1.4686
107	D	A	-1.6119
108	F	A	-0.1010
109	L	A	0.5660
110	E	A	-0.5227
111	Y	A	0.7160
112	H	A	-0.6126
113	D	A	-1.4040
114	V	A	0.0000
115	R	A	-1.2943
116	V	A	0.0000
117	V	A	0.0756
118	L	A	0.0000
119	D	A	-1.0266
120	F	A	0.1089
121	I	A	1.5997

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	0.3093	4.9176
4.5	0.2079	4.726
5.0	0.0842	4.4961
5.5	-0.043	4.2675
6.0	-0.1526	4.0782
6.5	-0.2295	4.0177
7.0	-0.2754	4.0177
7.5	-0.3029	4.0177
8.0	-0.3192	4.0177
8.5	-0.3239	4.0177
9.0	-0.3163	4.0177