Project name: varB19_10

Chain sequence(s)	A: EVQLVESGGGLVQPGGSLRLSCAVSGTTWNINAMGWYRQAPGKERELVARILSGGVTNYADSVKGRFTISDINSENTLYLQMNSLRPEDTAVYYCHGTTGFRDYWGQGTLVTVSS
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                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d358a4aa07a083/tmp/folded.pdb                 (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)

• Minimal score value: -3.1313
• Maximal score value: 1.75
• Average score: -0.7405
• Total score value: -85.1523

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	A	-2.2307
2	V	A	-1.2702
3	Q	A	-1.3374
4	L	A	0.0000
5	V	A	1.1144
6	E	A	0.3526
7	S	A	-0.1518
8	G	A	-0.6448
9	G	A	0.1208
10	G	A	0.6823
11	L	A	1.4043
12	V	A	-0.1279
13	Q	A	-1.4554
14	P	A	-1.8818
15	G	A	-1.6650
16	G	A	-1.1317
17	S	A	-1.5735
18	L	A	-1.0917
19	R	A	-2.3235
20	L	A	0.0000
21	S	A	-0.3659
22	C	A	0.0000
23	A	A	-0.2175
24	V	A	0.0000
25	S	A	-0.9937
26	G	A	-1.2599
27	T	A	-0.6807
28	T	A	-0.2358
29	W	A	0.4629
30	N	A	-0.9614
31	I	A	-0.9540
32	N	A	-1.3597
33	A	A	-0.7286
34	M	A	0.0000
35	G	A	0.0000
36	W	A	0.0000
37	Y	A	-0.0779
38	R	A	0.0000
39	Q	A	-1.3954
40	A	A	-1.3343
41	P	A	-1.1704
42	G	A	-1.6258
43	K	A	-2.6006
44	E	A	-3.1313
45	R	A	-2.3011
46	E	A	-1.3809
47	L	A	-0.3779
48	V	A	0.0000
49	A	A	0.0000
50	R	A	-0.2782
51	I	A	0.0000
52	L	A	0.2686
53	S	A	-0.4176
54	G	A	-0.2919
55	G	A	-0.0731
56	V	A	1.3022
57	T	A	0.2984
58	N	A	-0.7293
59	Y	A	-1.2488
60	A	A	-1.4910
61	D	A	-2.5581
62	S	A	-1.8354
63	V	A	0.0000
64	K	A	-2.7306
65	G	A	-1.8640
66	R	A	-1.8305
67	F	A	0.0000
68	T	A	-1.1853
69	I	A	0.0000
70	S	A	-0.9596
71	D	A	-1.8910
72	I	A	-1.8307
73	N	A	-2.3781
74	S	A	-2.0616
75	E	A	-2.8207
76	N	A	-2.3777
77	T	A	0.0000
78	L	A	0.0000
79	Y	A	-0.7333
80	L	A	0.0000
81	Q	A	-1.7109
82	M	A	0.0000
83	N	A	-2.2352
84	S	A	-1.6579
85	L	A	0.0000
86	R	A	-3.1067
87	P	A	-2.2832
88	E	A	-2.5979
89	D	A	0.0000
90	T	A	-0.5482
91	A	A	0.0000
92	V	A	0.7529
93	Y	A	0.0000
94	Y	A	0.2471
95	C	A	0.0000
96	H	A	-0.3080
97	G	A	0.0000
98	T	A	-1.2659
99	T	A	0.0000
100	G	A	-0.7086
101	F	A	0.4736
102	R	A	-1.8286
103	D	A	-2.1214
104	Y	A	-1.0466
105	W	A	-0.0097
106	G	A	-0.0734
107	Q	A	-0.8420
108	G	A	0.1272
109	T	A	0.6217
110	L	A	1.7500
111	V	A	0.0000
112	T	A	0.2707
113	V	A	0.0000
114	S	A	-0.9066
115	S	A	-0.5265

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	-0.495	3.1412
4.5	-0.5544	3.1412
5.0	-0.6248	3.1412
5.5	-0.6974	3.1412
6.0	-0.7625	3.1412
6.5	-0.8122	3.1412
7.0	-0.8442	3.1412
7.5	-0.8626	3.1412
8.0	-0.8717	3.1412
8.5	-0.8722	3.1412
9.0	-0.8639	3.1412