Project name: VTF211

Chain sequence(s)	C: SYKWVKLKTLEIPASLPLEERLALVLEAADEALEKAKELNAKALQILVRDARPPEDSRRINETVLKHIKEKAPNLPVTIYTALGPEAERTVVEIYALIEE
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]                                                (00:00:00)
[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 C 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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d76ba2fa30ffcfc/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)

• Minimal score value: -4.1127
• Maximal score value: 1.2296
• Average score: -1.2919
• Total score value: -129.1897

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	-1.0332
2	Y	C	-0.8274
3	K	C	-0.8340
4	W	C	-0.3131
5	V	C	-0.1447
6	K	C	-1.4001
7	L	C	0.0000
8	K	C	-1.4602
9	T	C	-0.8780
10	L	C	-1.1054
11	E	C	-2.3669
12	I	C	0.0000
13	P	C	-1.4675
14	A	C	0.0000
15	S	C	-0.6670
16	L	C	-0.4716
17	P	C	-0.8555
18	L	C	-1.2242
19	E	C	-2.3145
20	E	C	-1.7825
21	R	C	0.0000
22	L	C	0.0000
23	A	C	-0.9456
24	L	C	-0.7729
25	V	C	0.0000
26	L	C	-0.8940
27	E	C	-2.0926
28	A	C	0.0000
29	A	C	0.0000
30	D	C	-2.7374
31	E	C	-3.4131
32	A	C	0.0000
33	L	C	0.0000
34	E	C	-4.1127
35	K	C	-3.6603
36	A	C	0.0000
37	K	C	-3.9478
38	E	C	-3.5171
39	L	C	-2.2062
40	N	C	-3.0623
41	A	C	-2.1044
42	K	C	-2.1564
43	A	C	-0.9656
44	L	C	0.0000
45	Q	C	-0.1639
46	I	C	0.0000
47	L	C	0.4109
48	V	C	0.0000
49	R	C	-0.9428
50	D	C	0.0000
51	A	C	-1.6333
52	R	C	-1.8572
53	P	C	-1.3225
54	P	C	-1.7357
55	E	C	-3.0865
56	D	C	-2.5274
57	S	C	0.0000
58	R	C	-3.2361
59	R	C	-3.4751
60	I	C	0.0000
61	N	C	-2.0516
62	E	C	-3.0745
63	T	C	-1.9506
64	V	C	0.0000
65	L	C	-1.6323
66	K	C	-3.2078
67	H	C	-2.5887
68	I	C	0.0000
69	K	C	-3.3895
70	E	C	-3.8598
71	K	C	-3.4884
72	A	C	-2.6207
73	P	C	-2.5394
74	N	C	-2.1819
75	L	C	-1.4110
76	P	C	-0.9229
77	V	C	-0.3707
78	T	C	0.3789
79	I	C	0.5484
80	Y	C	1.2296
81	T	C	0.5165
82	A	C	0.4715
83	L	C	0.4309
84	G	C	-0.9746
85	P	C	-1.2425
86	E	C	-2.5381
87	A	C	-2.3852
88	E	C	-3.2529
89	R	C	-3.0313
90	T	C	0.0000
91	V	C	0.0000
92	V	C	0.0000
93	E	C	-0.7693
94	I	C	0.0000
95	Y	C	-0.4446
96	A	C	0.0000
97	L	C	-0.8542
98	I	C	-1.3775
99	E	C	-2.7568
100	E	C	-2.5449

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	-1.056	1.4769
4.5	-1.1782	1.4369
5.0	-1.3415	1.383
5.5	-1.5136	1.3244
6.0	-1.6543	1.27
6.5	-1.7257	1.2703
7.0	-1.7161	1.3856
7.5	-1.6468	1.5197
8.0	-1.5463	1.6613
8.5	-1.4328	1.8051
9.0	-1.3145	1.9488