Project name: briv

Chain sequence(s)	H: EVQLVESGGGVVQPGGSLRLSCAASGFTFSDYWMYWVRQAPGKGLEWVSEINTNGLITKYPDSVKGRFTISRDNAKNTLYLQMNSLRPEDTALYYCARSPSGFNRGQGTLVTVSS
Selected Chain(s)	H
Distance of aggregation	10 Å
FoldX usage	No
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 H 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.  (00:00:02)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3ab422f8c34a0e9/tmp/folded.pdb                (00:00:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:56)

• Minimal score value: -2.8182
• Maximal score value: 1.8365
• Average score: -0.4752
• Total score value: -54.6425

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	E	H	-1.9051
2	V	H	-1.2222
3	Q	H	-0.9151
4	L	H	0.0000
5	V	H	1.1148
6	E	H	0.4503
7	S	H	-0.1026
8	G	H	-0.6046
9	G	H	0.3689
11	G	H	0.9183
12	V	H	1.7492
13	V	H	0.1302
14	Q	H	-1.3142
15	P	H	-1.8037
16	G	H	-1.3808
17	G	H	-0.8784
18	S	H	-1.0292
19	L	H	-0.4745
20	R	H	-1.4361
21	L	H	0.0000
22	S	H	-0.2103
23	C	H	0.0000
24	A	H	-0.0942
25	A	H	0.0000
26	S	H	-0.8771
27	G	H	-1.2250
28	F	H	-0.7742
29	T	H	-0.6865
30	F	H	0.0000
35	S	H	-1.4123
36	D	H	-1.7354
37	Y	H	-0.3720
38	W	H	0.2804
39	M	H	0.0000
40	Y	H	-0.0012
41	W	H	0.0000
42	V	H	0.0000
43	R	H	0.0000
44	Q	H	-0.2064
45	A	H	0.0000
46	P	H	-0.7871
47	G	H	-1.0495
48	K	H	-1.3025
49	G	H	-0.7508
50	L	H	0.1882
51	E	H	-0.2024
52	W	H	0.2822
53	V	H	0.0000
54	S	H	0.0000
55	E	H	0.0000
56	I	H	0.0000
57	N	H	0.0000
58	T	H	-0.5624
59	N	H	-0.9357
62	G	H	0.3371
63	L	H	1.8365
64	I	H	1.8357
65	T	H	0.5877
66	K	H	-1.2437
67	Y	H	-1.4381
68	P	H	-1.5890
69	D	H	-2.6660
70	S	H	-1.7256
71	V	H	0.0000
72	K	H	-2.8182
74	G	H	-1.7390
75	R	H	-1.4608
76	F	H	0.0000
77	T	H	-0.9096
78	I	H	0.0000
79	S	H	-0.3134
80	R	H	-1.1306
81	D	H	-1.6116
82	N	H	-2.1524
83	A	H	-1.4372
84	K	H	-2.4305
85	N	H	-2.1176
86	T	H	-1.1266
87	L	H	0.0000
88	Y	H	-0.3767
89	L	H	0.0000
90	Q	H	-1.0011
91	M	H	0.0000
92	N	H	-1.2309
93	S	H	-1.2058
94	L	H	0.0000
95	R	H	-2.4118
96	P	H	-1.9989
97	E	H	-2.3881
98	D	H	0.0000
99	T	H	-0.3460
100	A	H	0.0000
101	L	H	1.0437
102	Y	H	0.0000
103	Y	H	0.0000
104	C	H	0.0000
105	A	H	0.0000
106	R	H	-0.2351
107	S	H	-0.1253
108	P	H	0.0541
114	S	H	0.2073
115	G	H	0.0000
116	F	H	0.9862
117	N	H	-0.8694
118	R	H	-0.7574
119	G	H	-0.5205
120	Q	H	-0.9158
121	G	H	0.0010
122	T	H	0.6593
123	L	H	1.7352
124	V	H	0.0000
125	T	H	0.5245
126	V	H	0.0000
127	S	H	-0.7635
128	S	H	-0.6256

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	-0.2304	3.2655
4.5	-0.2695	3.2655
5.0	-0.3126	3.2655
5.5	-0.353	3.2655
6.0	-0.3831	3.2655
6.5	-0.3973	3.2655
7.0	-0.396	3.2655
7.5	-0.3843	3.2655
8.0	-0.3657	3.2655
8.5	-0.34	3.2655
9.0	-0.3076	3.2655