Project name: ebb39ac5790c578

Chain sequence(s)	A: VQLQESGGGLVQAGGSLRLSCAASGRTGSTYDMGWFRQAPGKERESVAAINWDSARTYYASSVRGRFTISRDNAKKTVYLQMNSLKPEDTAVYTCGAGEGGTWDSWGQGTQVTVSS
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ebb39ac5790c578/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:20)

• Minimal score value: -4.1187
• Maximal score value: 1.3399
• Average score: -0.9826
• Total score value: -113.9826

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
2	V	A	1.3399
3	Q	A	0.0775
4	L	A	0.0000
5	Q	A	-0.7861
6	E	A	0.0000
7	S	A	-1.0751
8	G	A	-0.9148
9	G	A	-0.7511
10	G	A	0.0664
11	L	A	0.9439
12	V	A	0.0000
13	Q	A	-1.4016
14	A	A	-1.7063
15	G	A	-1.5477
16	G	A	-1.2007
17	S	A	-1.3173
18	L	A	-0.9112
19	R	A	-1.8017
20	L	A	0.0000
21	S	A	-0.7196
22	C	A	0.0000
23	A	A	-1.0449
24	A	A	0.0000
25	S	A	-1.2587
26	G	A	-1.4875
27	R	A	-2.1824
28	T	A	-1.7915
29	G	A	-1.2593
30	S	A	-1.2174
31	T	A	-0.9167
32	Y	A	-1.0871
33	D	A	-1.1629
34	M	A	0.0000
35	G	A	0.0000
36	W	A	0.0000
37	F	A	0.0000
38	R	A	0.0000
39	Q	A	-2.9060
40	A	A	-2.2765
41	P	A	-1.5804
42	G	A	-2.1109
43	K	A	-3.6762
44	E	A	-4.1187
45	R	A	-3.8765
46	E	A	-2.9846
47	S	A	-1.1496
48	V	A	0.0000
49	A	A	0.0000
50	A	A	-0.1607
51	I	A	0.0000
52	N	A	-1.5926
52A	W	A	0.0000
53	D	A	-2.6040
54	S	A	-1.8117
55	A	A	-1.7010
56	R	A	-2.1658
57	T	A	-0.6671
58	Y	A	0.0512
59	Y	A	-0.2472
60	A	A	-0.6429
61	S	A	-0.8938
62	S	A	-0.9392
63	V	A	0.0000
64	R	A	-2.1820
65	G	A	-1.6988
66	R	A	-1.5496
67	F	A	0.0000
68	T	A	-0.7646
69	I	A	0.0000
70	S	A	-0.8012
71	R	A	-1.7404
72	D	A	-2.2408
73	N	A	-2.8868
74	A	A	-1.9848
75	K	A	-2.9114
76	K	A	-2.8254
77	T	A	0.0000
78	V	A	0.0000
79	Y	A	-0.5799
80	L	A	0.0000
81	Q	A	-1.1196
82	M	A	0.0000
82A	N	A	-1.5332
82B	S	A	-1.4163
82C	L	A	0.0000
83	K	A	-2.8788
84	P	A	-2.1240
85	E	A	-2.4662
86	D	A	0.0000
87	T	A	-1.0210
88	A	A	0.0000
89	V	A	-0.4895
90	Y	A	0.0000
91	T	A	-0.8468
92	C	A	0.0000
93	G	A	0.0000
94	A	A	0.0000
95	G	A	0.0000
96	E	A	-1.4946
97	G	A	-1.0927
98	G	A	-1.1228
99	T	A	-1.0256
100	W	A	-0.9385
101	D	A	-1.7825
102	S	A	-0.4445
103	W	A	-0.1806
104	G	A	-0.4430
105	Q	A	-1.0623
106	G	A	-0.9613
107	T	A	-0.9630
108	Q	A	-0.9888
109	V	A	0.0000
110	T	A	-0.3966
111	V	A	0.0000
112	S	A	-0.9224
113	S	A	-0.9342

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	-1.0909	1.525
4.5	-1.1341	1.525
5.0	-1.1862	1.525
5.5	-1.2362	1.525
6.0	-1.2733	1.525
6.5	-1.2908	1.525
7.0	-1.2893	1.525
7.5	-1.2752	1.525
8.0	-1.2542	1.525
8.5	-1.228	1.525
9.0	-1.1964	1.525