Project name: VTF29

Chain sequence(s)	C: SYKWVKLKTLEIPASLPLEERLALVLEAADQALEKAKELNAKALQILVRDARPPEDSRRINETVLKHIKEKAPDLPVTIYTALGPEAERTVVEIYALIEE
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                                          (00:01:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d164bab43f0c0cf/tmp/folded.pdb                (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:11)

• Minimal score value: -3.9334
• Maximal score value: 0.9978
• Average score: -1.33
• Total score value: -132.9987

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	-1.1780
2	Y	C	-0.9981
3	K	C	-1.2877
4	W	C	-0.3848
5	V	C	-0.0824
6	K	C	-1.0853
7	L	C	0.0000
8	K	C	-0.9923
9	T	C	-0.7314
10	L	C	-1.0759
11	E	C	-2.1560
12	I	C	0.0000
13	P	C	-1.6086
14	A	C	-1.8758
15	S	C	-0.6777
16	L	C	-0.5145
17	P	C	-0.8603
18	L	C	-1.1457
19	E	C	-2.1789
20	E	C	-1.7461
21	R	C	0.0000
22	L	C	0.0000
23	A	C	-0.9384
24	L	C	-0.7703
25	V	C	0.0000
26	L	C	-0.7759
27	E	C	-1.8873
28	A	C	0.0000
29	A	C	0.0000
30	D	C	-2.3028
31	Q	C	-2.5520
32	A	C	0.0000
33	L	C	0.0000
34	E	C	-3.7845
35	K	C	-3.3952
36	A	C	0.0000
37	K	C	-3.9334
38	E	C	-3.5109
39	L	C	-2.2410
40	N	C	-3.0559
41	A	C	-2.1467
42	K	C	-2.2475
43	A	C	-0.9288
44	L	C	0.0000
45	Q	C	0.2473
46	I	C	0.0000
47	L	C	0.5140
48	V	C	0.0000
49	R	C	-0.9751
50	D	C	0.0000
51	A	C	-2.4889
52	R	C	-2.6982
53	P	C	-2.3012
54	P	C	-2.2110
55	E	C	-3.4300
56	D	C	-2.7017
57	S	C	0.0000
58	R	C	-3.7653
59	R	C	-3.5674
60	I	C	0.0000
61	N	C	-2.2972
62	E	C	-3.1775
63	T	C	-2.0289
64	V	C	0.0000
65	L	C	-1.4419
66	K	C	-3.0413
67	H	C	-2.4235
68	I	C	0.0000
69	K	C	-2.9876
70	E	C	-3.6900
71	K	C	-3.3977
72	A	C	-2.5946
73	P	C	-2.5547
74	D	C	-2.5812
75	L	C	-1.5298
76	P	C	-0.9355
77	V	C	-0.1273
78	T	C	0.4632
79	I	C	0.6244
80	Y	C	0.9978
81	T	C	0.2256
82	A	C	0.2188
83	L	C	-0.0424
84	G	C	-0.7369
85	P	C	-1.5728
86	E	C	-2.9758
87	A	C	-2.6898
88	E	C	-3.0896
89	R	C	-3.1935
90	T	C	0.0000
91	V	C	0.0000
92	V	C	0.0000
93	E	C	0.0000
94	I	C	0.0000
95	Y	C	-0.1331
96	A	C	0.0000
97	L	C	-0.8761
98	I	C	-1.4837
99	E	C	-2.8625
100	E	C	-2.6360

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	-1.1539	1.1775
4.5	-1.2791	1.1458
5.0	-1.4457	1.1458
5.5	-1.6215	1.1458
6.0	-1.7678	1.1458
6.5	-1.8492	1.1458
7.0	-1.8539	1.1458
7.5	-1.8013	1.1458
8.0	-1.7188	1.1457
8.5	-1.6223	1.1455
9.0	-1.518	1.1449