Project name: VTF0org

Chain sequence(s)	C: SYKWVKLKTLEIPASLPLEERLALVLEAADEALEKAKELNAKALQILVRDARPPEDSRRINETVLKHIKEKAPDLPVTIYTALGPEAERTVVEIYALIEE
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                                          (00:02:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eaa5e6d47ec9c39/tmp/folded.pdb                (00:02:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:26)

• Minimal score value: -4.1038
• Maximal score value: 1.1849
• Average score: -1.2347
• Total score value: -123.4716

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	-1.1389
2	Y	C	-0.9211
3	K	C	-0.9007
4	W	C	-0.0186
5	V	C	0.1182
6	K	C	-1.0888
7	L	C	0.0000
8	K	C	-1.2823
9	T	C	-0.7782
10	L	C	-1.0812
11	E	C	-2.2554
12	I	C	0.0000
13	P	C	-1.3935
14	A	C	-1.4744
15	S	C	-0.5809
16	L	C	-0.4419
17	P	C	-0.8354
18	L	C	-1.1273
19	E	C	-2.1883
20	E	C	-1.7766
21	R	C	0.0000
22	L	C	0.0000
23	A	C	-0.9629
24	L	C	-0.8065
25	V	C	0.0000
26	L	C	-0.9274
27	E	C	-2.1162
28	A	C	0.0000
29	A	C	0.0000
30	D	C	-2.6967
31	E	C	-3.4255
32	A	C	0.0000
33	L	C	0.0000
34	E	C	-4.1038
35	K	C	-3.6732
36	A	C	0.0000
37	K	C	-3.8247
38	E	C	-3.4757
39	L	C	-2.1879
40	N	C	-3.0257
41	A	C	-2.0704
42	K	C	-2.1673
43	A	C	-0.9186
44	L	C	0.0000
45	Q	C	0.1114
46	I	C	0.0000
47	L	C	0.5197
48	V	C	0.0000
49	R	C	-0.2647
50	D	C	0.0000
51	A	C	-0.7857
52	R	C	-1.5397
53	P	C	-1.4950
54	P	C	-2.0268
55	E	C	-3.3644
56	D	C	-2.7645
57	S	C	0.0000
58	R	C	-3.8569
59	R	C	-3.5814
60	I	C	0.0000
61	N	C	-2.2699
62	E	C	-3.1845
63	T	C	-2.0422
64	V	C	0.0000
65	L	C	-1.6661
66	K	C	-3.2109
67	H	C	-2.5610
68	I	C	0.0000
69	K	C	-3.4760
70	E	C	-3.7725
71	K	C	-3.1147
72	A	C	-2.5571
73	P	C	-2.6853
74	D	C	-2.6276
75	L	C	-1.7435
76	P	C	-1.0670
77	V	C	-0.3990
78	T	C	0.4194
79	I	C	0.5775
80	Y	C	1.0213
81	T	C	0.5043
82	A	C	0.9108
83	L	C	1.1849
84	G	C	0.0939
85	P	C	-0.6403
86	E	C	-1.3952
87	A	C	-1.5025
88	E	C	-2.8458
89	R	C	-2.7114
90	T	C	0.0000
91	V	C	0.0000
92	V	C	0.0000
93	E	C	-0.5608
94	I	C	0.0000
95	Y	C	-0.1688
96	A	C	0.0000
97	L	C	-0.7063
98	I	C	-1.3433
99	E	C	-2.7759
100	E	C	-2.5603

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	-0.8928	2.4895
4.5	-1.0187	2.4743
5.0	-1.1869	2.4574
5.5	-1.3655	2.4414
6.0	-1.5155	2.4289
6.5	-1.6024	2.4216
7.0	-1.6134	2.4185
7.5	-1.5655	2.4173
8.0	-1.4853	2.4169
8.5	-1.3898	2.4168
9.0	-1.2859	2.4167