Project name: edb4405fe8daf4f

Chain sequence(s)	A: VVNSANLRQCKAQETDQFINVERPNLLDITAPAQSINLPTHPVRRALRGTGLLDWELVKGLAFQQVVFTIYEVATNVHQHKPNPYRALQEEEVHRVGVEA
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 partially or entirely disordered. Average 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                                          (00:01:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/edb4405fe8daf4f/tmp/folded.pdb                (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:04)

• Minimal score value: -3.6939
• Maximal score value: 3.3961
• Average score: -0.6324
• Total score value: -63.2443

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	V	A	2.0694
2	V	A	1.8317
3	N	A	-0.4269
4	S	A	-0.8297
5	A	A	-1.6165
6	N	A	-1.9008
7	L	A	-1.5417
8	R	A	-3.1601
9	Q	A	-3.0633
10	C	A	-2.3410
11	K	A	-3.1252
12	A	A	-2.8123
13	Q	A	-3.3047
14	E	A	-2.7918
15	T	A	-1.6838
16	D	A	-2.2173
17	Q	A	-1.2449
18	F	A	1.1721
19	I	A	1.2308
20	N	A	-0.4033
21	V	A	0.4745
22	E	A	-1.9600
23	R	A	-2.0919
24	P	A	-1.2980
25	N	A	-1.2422
26	L	A	1.2128
27	L	A	1.4202
28	D	A	-0.0335
29	I	A	1.7374
30	T	A	0.4814
31	A	A	0.0873
32	P	A	-0.5389
33	A	A	0.1298
34	Q	A	-0.9487
35	S	A	-0.0726
36	I	A	1.4000
37	N	A	-0.1150
38	L	A	0.5584
39	P	A	-0.2149
40	T	A	-1.0934
41	H	A	-1.2293
42	P	A	-1.0794
43	V	A	-0.5332
44	R	A	-1.9251
45	R	A	-2.7576
46	A	A	-1.4040
47	L	A	-0.9801
48	R	A	-2.3144
49	G	A	-1.6007
50	T	A	-0.5326
51	G	A	-0.3705
52	L	A	1.0070
53	L	A	-0.1603
54	D	A	-1.4686
55	W	A	-0.7771
56	E	A	-2.0490
57	L	A	-0.3535
58	V	A	0.0000
59	K	A	-1.4311
60	G	A	-0.3696
61	L	A	0.7867
62	A	A	1.1838
63	F	A	1.8807
64	Q	A	0.7160
65	Q	A	1.1937
66	V	A	3.1270
67	V	A	3.0249
68	F	A	3.1338
69	T	A	2.4517
70	I	A	3.3961
71	Y	A	2.8888
72	E	A	0.9104
73	V	A	1.3865
74	A	A	0.8757
75	T	A	0.0765
76	N	A	-1.0967
77	V	A	-0.6968
78	H	A	-1.8288
79	Q	A	-2.4659
80	H	A	-2.5120
81	K	A	-2.6000
82	P	A	-1.8787
83	N	A	-1.6116
84	P	A	-0.8199
85	Y	A	-0.7498
86	R	A	-2.6948
87	A	A	-1.7653
88	L	A	-1.5736
89	Q	A	-2.9225
90	E	A	-3.3159
91	E	A	-3.6939
92	E	A	-2.9009
93	V	A	-0.8738
94	H	A	-2.1955
95	R	A	-2.3738
96	V	A	-0.0285
97	G	A	-0.2506
98	V	A	0.3803
99	E	A	-0.8749
100	A	A	-0.3370

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 partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	0.0402	6.4301
4.5	-0.0603	6.385
5.0	-0.1877	6.3155
5.5	-0.317	6.2327
6.0	-0.4288	6.1497
6.5	-0.5132	6.0798
7.0	-0.5646	6.0341
7.5	-0.5871	6.0121
8.0	-0.5901	6.0035
8.5	-0.5797	5.9999
9.0	-0.5584	5.9964