Project name: VTF210

Chain sequence(s)	C: SYKWVKLKTLEIPASLPLEERLALVLEAADEALEKAKELNAKALQILVRDARPPEDSRRINETVLKHIKEKAPDLPVTIYTALGDEAERTVVEIYALIEE
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                                          (00:02:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b0cba512d171253/tmp/folded.pdb                (00:02:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:32)

• Minimal score value: -4.1348
• Maximal score value: 1.0629
• Average score: -1.4046
• Total score value: -140.4612

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	-1.0314
2	Y	C	-0.6910
3	K	C	-0.9719
4	W	C	-0.2784
5	V	C	-0.1709
6	K	C	-1.5572
7	L	C	0.0000
8	K	C	-1.2008
9	T	C	-0.8230
10	L	C	-1.0125
11	E	C	-2.0473
12	I	C	0.0000
13	P	C	-1.5609
14	A	C	-1.8998
15	S	C	-0.8601
16	L	C	-0.6405
17	P	C	-0.8229
18	L	C	-1.0941
19	E	C	-2.1193
20	E	C	-1.7272
21	R	C	0.0000
22	L	C	-1.0798
23	A	C	-0.8779
24	L	C	-0.7019
25	V	C	0.0000
26	L	C	-0.8286
27	E	C	-2.0492
28	A	C	0.0000
29	A	C	0.0000
30	D	C	-2.6500
31	E	C	-3.2517
32	A	C	0.0000
33	L	C	0.0000
34	E	C	-3.9046
35	K	C	-3.2622
36	A	C	0.0000
37	K	C	-3.7047
38	E	C	-3.2991
39	L	C	-1.8797
40	N	C	-2.7996
41	A	C	-1.8924
42	K	C	-1.7799
43	A	C	-0.7617
44	L	C	0.0000
45	Q	C	-0.0654
46	I	C	0.0000
47	L	C	0.4166
48	V	C	0.0000
49	R	C	-1.0343
50	D	C	0.0000
51	A	C	-1.9372
52	R	C	-2.7843
53	P	C	-1.9706
54	P	C	-2.2039
55	E	C	-3.4496
56	D	C	-3.0444
57	S	C	0.0000
58	R	C	-3.8163
59	R	C	-3.7961
60	I	C	0.0000
61	N	C	-2.2156
62	E	C	-3.2453
63	T	C	-2.0355
64	V	C	0.0000
65	L	C	-1.6509
66	K	C	-3.2739
67	H	C	-2.6742
68	I	C	0.0000
69	K	C	-3.9218
70	E	C	-4.1348
71	K	C	-3.6985
72	A	C	-2.9066
73	P	C	-2.9023
74	D	C	-2.6780
75	L	C	-1.7609
76	P	C	-1.0407
77	V	C	-0.5766
78	T	C	0.4548
79	I	C	0.5235
80	Y	C	1.0629
81	T	C	0.5036
82	A	C	0.6048
83	L	C	0.3901
84	G	C	-1.4842
85	D	C	-2.5564
86	E	C	-3.1283
87	A	C	-2.7064
88	E	C	-3.4046
89	R	C	-3.5775
90	T	C	0.0000
91	V	C	-1.2777
92	V	C	0.0000
93	E	C	-0.8456
94	I	C	0.0000
95	Y	C	-0.3983
96	A	C	0.0000
97	L	C	-0.6489
98	I	C	-1.1949
99	E	C	-2.6280
100	E	C	-2.5168

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	-1.2294	1.2692
4.5	-1.3691	1.2652
5.0	-1.5572	1.2652
5.5	-1.7601	1.2652
6.0	-1.9351	1.2652
6.5	-2.0424	1.2652
7.0	-2.0661	1.2652
7.5	-2.0246	1.2652
8.0	-1.9473	1.2652
8.5	-1.8517	1.2651
9.0	-1.7443	1.2648