Project name: VTF28

Chain sequence(s)	C: SYKWVKLKTLEIPASLPLEERLALVLEAANAELEKAKELNAKALQILVRDARPPEDSRRINETVLKHIKEKAPDLPVTIYTALGPEAERTVVEIYALIEE
Selected Chain(s)	C
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 C 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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2c693a6cb1b0ca1/tmp/folded.pdb                (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:17)

• Minimal score value: -3.915
• Maximal score value: 0.9871
• Average score: -1.273
• Total score value: -127.2978

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	S	C	-1.0944
2	Y	C	-0.7803
3	K	C	-1.5374
4	W	C	-0.3677
5	V	C	0.0289
6	K	C	-1.2117
7	L	C	-0.7140
8	K	C	-0.9910
9	T	C	-0.8069
10	L	C	-0.8000
11	E	C	-2.1949
12	I	C	0.0000
13	P	C	-1.3633
14	A	C	0.0000
15	S	C	-0.5738
16	L	C	-0.4274
17	P	C	-0.8187
18	L	C	-1.1980
19	E	C	-2.3418
20	E	C	-1.7176
21	R	C	0.0000
22	L	C	0.0000
23	A	C	-0.9382
24	L	C	-0.6939
25	V	C	0.0000
26	L	C	-0.6214
27	E	C	-1.6007
28	A	C	-0.8349
29	A	C	0.0000
30	N	C	-1.6650
31	A	C	-1.4822
32	E	C	-2.0297
33	L	C	0.0000
34	E	C	-3.5444
35	K	C	-3.0102
36	A	C	0.0000
37	K	C	-3.6261
38	E	C	-3.4081
39	L	C	-2.2585
40	N	C	-3.0249
41	A	C	-2.3403
42	K	C	-2.2914
43	A	C	-1.1641
44	L	C	0.0000
45	Q	C	-0.0499
46	I	C	0.0000
47	L	C	0.0000
48	V	C	0.0000
49	R	C	-0.8114
50	D	C	0.0000
51	A	C	-0.9673
52	R	C	-1.4333
53	P	C	-1.3349
54	P	C	-1.9519
55	E	C	-3.4239
56	D	C	-2.8559
57	S	C	0.0000
58	R	C	-3.8794
59	R	C	-3.9150
60	I	C	0.0000
61	N	C	-2.1614
62	E	C	-2.6892
63	T	C	-1.8209
64	V	C	0.0000
65	L	C	-1.3844
66	K	C	-2.9938
67	H	C	-2.4626
68	I	C	0.0000
69	K	C	-3.4147
70	E	C	-3.8546
71	K	C	-3.6254
72	A	C	-2.8755
73	P	C	-2.7228
74	D	C	-2.6521
75	L	C	-1.7606
76	P	C	-1.0281
77	V	C	-0.2832
78	T	C	0.3052
79	I	C	0.2268
80	Y	C	0.4561
81	T	C	0.1108
82	A	C	0.5936
83	L	C	0.9871
84	G	C	-0.0297
85	P	C	-0.9140
86	E	C	-1.9180
87	A	C	-1.7484
88	E	C	-2.9540
89	R	C	-2.8284
90	T	C	0.0000
91	V	C	-1.3880
92	V	C	0.0000
93	E	C	0.0000
94	I	C	0.0000
95	Y	C	-0.3525
96	A	C	0.0000
97	L	C	-0.9929
98	I	C	-1.5026
99	E	C	-2.8845
100	E	C	-2.6682

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	-1.0905	2.2382
4.5	-1.2081	2.2104
5.0	-1.3664	2.1753
5.5	-1.5325	2.1386
6.0	-1.6668	2.1061
6.5	-1.7352	2.0832
7.0	-1.7257	2.0714
7.5	-1.6568	2.0666
8.0	-1.556	2.065
8.5	-1.4407	2.0644
9.0	-1.3182	2.0642