FMO DATABASE

FMODB ID: 7G3NK

Calculation Name: 3VX6-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VX6

Chain ID: A

ChEMBL ID:

UniProt ID: L7MTK3

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3955463.291386
FMO2-HF: Nuclear repulsion	3847033.496689
FMO2-HF: Total energy	-108429.794698
FMO2-MP2: Total energy	-108750.108409

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )

Summations of interaction energy for fragment #1(A:3:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
3.24	4.261	-0.004	-0.439	-0.579	0

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.014

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	5	LEU	0	-0.028	0.011	3.844	1.151	1.952	-0.006	-0.386	-0.410
4	A	6	LYS	1	0.849	0.929	5.694	1.530	1.530	0.000	0.000	0.000
5	A	7	PHE	0	0.059	0.038	9.524	0.061	0.061	0.000	0.000	0.000
6	A	8	ALA	0	0.015	0.025	13.269	0.017	0.017	0.000	0.000	0.000
7	A	9	PRO	0	-0.058	-0.018	16.019	-0.017	-0.017	0.000	0.000	0.000
8	A	10	SER	0	0.037	-0.032	19.090	0.004	0.004	0.000	0.000	0.000
9	A	11	PHE	0	0.017	0.015	20.994	0.008	0.008	0.000	0.000	0.000
10	A	12	GLN	0	0.014	0.028	23.807	-0.006	-0.006	0.000	0.000	0.000
11	A	13	SER	0	-0.090	-0.087	26.024	0.007	0.007	0.000	0.000	0.000
12	A	14	PHE	0	-0.030	-0.014	28.714	0.005	0.005	0.000	0.000	0.000
13	A	15	VAL	0	-0.010	0.000	32.586	0.000	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.781	-0.866	35.604	-0.024	-0.024	0.000	0.000	0.000
15	A	17	SER	0	-0.020	-0.007	38.651	-0.001	-0.001	0.000	0.000	0.000
16	A	18	SER	0	0.011	-0.026	41.463	-0.001	-0.001	0.000	0.000	0.000
17	A	19	PHE	0	0.057	0.020	37.431	-0.001	-0.001	0.000	0.000	0.000
18	A	20	PHE	0	0.066	0.004	36.743	-0.001	-0.001	0.000	0.000	0.000
19	A	21	HIS	0	-0.048	0.039	41.974	0.001	0.001	0.000	0.000	0.000
20	A	22	GLU	-1	-0.797	-0.907	43.172	-0.030	-0.030	0.000	0.000	0.000
21	A	23	LEU	0	-0.093	-0.014	40.078	-0.001	-0.001	0.000	0.000	0.000
22	A	24	SER	0	-0.068	-0.094	43.540	0.000	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.896	0.945	46.432	0.027	0.027	0.000	0.000	0.000
24	A	26	LEU	0	0.073	0.036	43.837	0.000	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.752	0.891	45.007	0.036	0.036	0.000	0.000	0.000
26	A	28	LEU	0	-0.075	-0.053	47.320	0.001	0.001	0.000	0.000	0.000
27	A	29	ASP	-1	-0.892	-0.923	49.988	-0.028	-0.028	0.000	0.000	0.000
28	A	30	ILE	0	-0.032	-0.026	51.047	0.001	0.001	0.000	0.000	0.000
29	A	31	PHE	0	-0.004	0.010	50.814	-0.001	-0.001	0.000	0.000	0.000
30	A	32	LYS	1	0.873	0.928	44.847	0.044	0.044	0.000	0.000	0.000
31	A	33	LEU	0	-0.028	-0.007	48.061	-0.001	-0.001	0.000	0.000	0.000
32	A	34	ASP	-1	-0.918	-0.951	46.107	-0.042	-0.042	0.000	0.000	0.000
33	A	35	SER	0	0.002	-0.014	41.212	0.000	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.860	-0.913	42.273	-0.041	-0.041	0.000	0.000	0.000
35	A	37	GLU	-1	-0.915	-0.958	38.366	-0.065	-0.065	0.000	0.000	0.000
36	A	38	LYS	1	0.951	0.986	39.757	0.042	0.042	0.000	0.000	0.000
37	A	39	ALA	0	-0.014	0.001	37.693	-0.004	-0.004	0.000	0.000	0.000
38	A	40	LEU	0	-0.048	-0.022	34.311	0.003	0.003	0.000	0.000	0.000
39	A	41	TYR	0	0.019	-0.007	35.887	-0.004	-0.004	0.000	0.000	0.000
40	A	42	THR	0	-0.022	0.003	32.042	0.003	0.003	0.000	0.000	0.000
41	A	43	GLN	0	0.028	0.001	33.750	-0.002	-0.002	0.000	0.000	0.000
42	A	44	LEU	0	-0.052	-0.038	27.992	0.000	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.787	-0.881	31.209	-0.028	-0.028	0.000	0.000	0.000
44	A	46	LEU	0	-0.036	-0.047	26.170	-0.003	-0.003	0.000	0.000	0.000
45	A	47	ASN	0	-0.041	0.011	27.622	0.003	0.003	0.000	0.000	0.000
46	A	48	GLN	0	0.006	-0.003	28.699	0.003	0.003	0.000	0.000	0.000
47	A	49	PHE	0	-0.027	0.017	22.736	-0.005	-0.005	0.000	0.000	0.000
48	A	50	THR	0	-0.025	-0.008	26.419	0.008	0.008	0.000	0.000	0.000
49	A	51	SER	0	-0.012	-0.030	23.579	-0.002	-0.002	0.000	0.000	0.000
50	A	52	ASN	0	-0.021	-0.016	20.409	-0.003	-0.003	0.000	0.000	0.000
51	A	53	VAL	0	0.001	0.032	19.983	-0.010	-0.010	0.000	0.000	0.000
52	A	54	LEU	0	0.052	0.020	22.504	0.008	0.008	0.000	0.000	0.000
53	A	55	ALA	0	0.006	-0.011	25.276	-0.003	-0.003	0.000	0.000	0.000
54	A	56	ILE	0	-0.033	0.005	27.778	0.001	0.001	0.000	0.000	0.000
55	A	57	SER	0	-0.009	-0.032	30.129	0.003	0.003	0.000	0.000	0.000
56	A	58	LEU	0	-0.042	-0.033	33.329	0.000	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.981	0.989	35.767	0.034	0.034	0.000	0.000	0.000
58	A	60	ASP	-1	-0.863	-0.954	39.395	-0.030	-0.030	0.000	0.000	0.000
59	A	61	ASP	-1	-0.808	-0.916	39.888	-0.036	-0.036	0.000	0.000	0.000
60	A	62	SER	0	-0.029	0.006	37.222	-0.002	-0.002	0.000	0.000	0.000
61	A	63	PHE	0	0.001	-0.003	38.664	-0.004	-0.004	0.000	0.000	0.000
62	A	64	GLN	0	-0.004	0.010	41.303	-0.002	-0.002	0.000	0.000	0.000
63	A	65	LYS	1	0.895	0.946	39.900	0.044	0.044	0.000	0.000	0.000
64	A	66	PRO	0	-0.002	-0.018	38.719	0.002	0.002	0.000	0.000	0.000
65	A	67	ASP	-1	-0.891	-0.925	41.694	-0.030	-0.030	0.000	0.000	0.000
66	A	68	ASN	0	-0.045	-0.045	40.821	0.001	0.001	0.000	0.000	0.000
67	A	69	ASP	-1	-0.980	-0.986	37.787	-0.043	-0.043	0.000	0.000	0.000
68	A	70	GLU	-1	-0.872	-0.968	36.339	-0.037	-0.037	0.000	0.000	0.000
69	A	71	HIS	0	-0.012	0.020	38.751	0.002	0.002	0.000	0.000	0.000
70	A	72	ASN	0	-0.024	-0.010	35.603	-0.001	-0.001	0.000	0.000	0.000
71	A	73	ILE	0	0.024	0.042	29.589	-0.002	-0.002	0.000	0.000	0.000
72	A	74	ILE	0	-0.009	0.015	33.366	0.000	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.009	0.004	28.282	-0.004	-0.004	0.000	0.000	0.000
74	A	76	LYS	1	0.934	0.970	32.121	0.062	0.062	0.000	0.000	0.000
75	A	77	GLY	0	0.029	-0.008	32.068	-0.007	-0.007	0.000	0.000	0.000
76	A	78	TYR	0	-0.042	-0.032	32.780	0.008	0.008	0.000	0.000	0.000
77	A	79	LEU	0	0.010	-0.007	34.005	-0.003	-0.003	0.000	0.000	0.000
78	A	80	LEU	0	-0.029	0.004	35.627	0.001	0.001	0.000	0.000	0.000
79	A	81	ASN	0	-0.031	-0.022	37.419	-0.001	-0.001	0.000	0.000	0.000
80	A	82	PHE	0	0.026	-0.003	35.646	0.001	0.001	0.000	0.000	0.000
81	A	83	ASN	0	0.031	-0.010	40.932	0.000	0.000	0.000	0.000	0.000
82	A	84	THR	0	0.009	0.005	43.244	0.002	0.002	0.000	0.000	0.000
83	A	85	ILE	0	0.037	0.013	39.631	-0.003	-0.003	0.000	0.000	0.000
84	A	86	GLU	-1	-0.862	-0.946	40.001	-0.041	-0.041	0.000	0.000	0.000
85	A	87	LEU	0	0.023	0.031	39.920	-0.003	-0.003	0.000	0.000	0.000
86	A	88	PHE	0	-0.026	0.025	34.358	-0.004	-0.004	0.000	0.000	0.000
87	A	89	LYS	1	0.892	0.933	35.919	0.038	0.038	0.000	0.000	0.000
88	A	90	ASN	0	-0.015	-0.027	35.437	-0.004	-0.004	0.000	0.000	0.000
89	A	91	CYS	0	-0.025	0.021	34.307	-0.005	-0.005	0.000	0.000	0.000
90	A	92	ASN	0	0.051	0.034	31.145	-0.009	-0.009	0.000	0.000	0.000
91	A	93	LYS	1	0.867	0.915	28.895	0.067	0.067	0.000	0.000	0.000
92	A	94	ILE	0	0.010	0.015	26.029	-0.006	-0.006	0.000	0.000	0.000
93	A	95	GLN	0	-0.073	-0.078	27.606	-0.013	-0.013	0.000	0.000	0.000
94	A	96	PHE	0	0.031	0.009	29.674	-0.002	-0.002	0.000	0.000	0.000
95	A	97	ILE	0	0.000	-0.013	24.155	-0.002	-0.002	0.000	0.000	0.000
96	A	98	LYS	1	0.948	0.969	25.722	0.125	0.125	0.000	0.000	0.000
97	A	99	GLU	-1	-0.842	-0.893	26.772	-0.096	-0.096	0.000	0.000	0.000
98	A	100	LYS	1	0.917	0.973	28.709	0.090	0.090	0.000	0.000	0.000
99	A	101	GLY	0	-0.013	-0.010	25.207	-0.003	-0.003	0.000	0.000	0.000
100	A	102	GLN	0	-0.025	-0.027	25.748	-0.001	-0.001	0.000	0.000	0.000
101	A	103	GLU	-1	-0.887	-0.939	27.553	-0.092	-0.092	0.000	0.000	0.000
102	A	104	LEU	0	-0.049	-0.004	25.756	0.003	0.003	0.000	0.000	0.000
103	A	105	LEU	0	-0.026	-0.012	23.668	-0.003	-0.003	0.000	0.000	0.000
104	A	106	GLN	0	0.001	0.001	26.021	0.001	0.001	0.000	0.000	0.000
105	A	107	ARG	1	0.965	0.970	29.506	0.086	0.086	0.000	0.000	0.000
106	A	108	GLY	0	0.002	-0.006	26.323	0.004	0.004	0.000	0.000	0.000
107	A	109	LEU	0	-0.074	-0.063	25.908	-0.002	-0.002	0.000	0.000	0.000
108	A	110	GLU	-1	-0.944	-0.969	27.906	-0.081	-0.081	0.000	0.000	0.000
109	A	111	ASN	0	-0.087	-0.033	30.737	0.010	0.010	0.000	0.000	0.000
110	A	112	ASP	-1	-0.772	-0.888	29.109	-0.083	-0.083	0.000	0.000	0.000
111	A	113	LEU	0	0.024	0.012	22.663	-0.007	-0.007	0.000	0.000	0.000
112	A	114	ASN	0	-0.043	-0.056	25.878	-0.006	-0.006	0.000	0.000	0.000
113	A	115	GLU	-1	-0.842	-0.926	27.744	-0.085	-0.085	0.000	0.000	0.000
114	A	116	ILE	0	-0.056	-0.005	22.111	-0.004	-0.004	0.000	0.000	0.000
115	A	117	ILE	0	-0.016	0.002	22.816	-0.012	-0.012	0.000	0.000	0.000
116	A	118	SER	0	-0.002	-0.008	25.952	0.011	0.011	0.000	0.000	0.000
117	A	119	PHE	0	-0.017	0.003	26.993	-0.010	-0.010	0.000	0.000	0.000
118	A	120	TYR	0	0.065	0.023	28.313	0.008	0.008	0.000	0.000	0.000
119	A	121	MET	0	-0.017	0.001	30.299	-0.003	-0.003	0.000	0.000	0.000
120	A	122	ILE	0	0.015	0.026	32.057	0.003	0.003	0.000	0.000	0.000
121	A	123	SER	0	-0.005	-0.070	34.582	0.000	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.020	0.006	37.211	0.000	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.035	0.031	40.385	0.001	0.001	0.000	0.000	0.000
124	A	126	ASP	-1	-0.860	-0.946	42.857	-0.029	-0.029	0.000	0.000	0.000
125	A	127	LEU	0	0.018	-0.004	45.228	0.001	0.001	0.000	0.000	0.000
126	A	128	LYS	1	0.941	0.992	48.069	0.026	0.026	0.000	0.000	0.000
127	A	129	LYS	1	0.785	0.891	46.720	0.029	0.029	0.000	0.000	0.000
128	A	130	TYR	0	0.096	0.043	45.448	0.000	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.890	0.967	42.210	0.026	0.026	0.000	0.000	0.000
130	A	132	PHE	0	0.002	0.013	40.055	-0.002	-0.002	0.000	0.000	0.000
131	A	133	TYR	0	-0.002	-0.009	37.128	-0.001	-0.001	0.000	0.000	0.000
132	A	134	TYR	0	0.038	0.001	32.771	-0.002	-0.002	0.000	0.000	0.000
133	A	135	TRP	0	-0.041	-0.034	26.782	0.000	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.072	0.063	28.359	0.000	0.000	0.000	0.000	0.000
135	A	137	CYS	0	-0.012	0.000	25.755	-0.006	-0.006	0.000	0.000	0.000
136	A	138	MET	0	0.023	0.052	23.686	0.003	0.003	0.000	0.000	0.000
137	A	139	PRO	0	-0.075	-0.034	23.064	-0.016	-0.016	0.000	0.000	0.000
138	A	140	SER	0	-0.003	0.009	17.936	-0.010	-0.010	0.000	0.000	0.000
139	A	141	PHE	0	0.013	-0.006	19.911	-0.011	-0.011	0.000	0.000	0.000
140	A	142	GLN	0	0.021	-0.007	13.809	-0.032	-0.032	0.000	0.000	0.000
141	A	143	SER	0	-0.040	0.025	17.196	0.021	0.021	0.000	0.000	0.000
142	A	144	ASP	-1	-0.883	-0.970	16.747	-0.308	-0.308	0.000	0.000	0.000
143	A	145	GLY	0	-0.012	0.002	14.992	0.010	0.010	0.000	0.000	0.000
144	A	146	ALA	0	-0.044	-0.027	13.219	-0.074	-0.074	0.000	0.000	0.000
145	A	147	THR	0	-0.009	0.006	8.183	0.018	0.018	0.000	0.000	0.000
146	A	148	TYR	0	0.029	0.008	8.446	0.202	0.202	0.000	0.000	0.000
147	A	149	GLN	0	0.018	0.014	4.172	-0.113	0.107	0.002	-0.053	-0.169
148	A	150	ILE	0	-0.007	-0.001	6.110	0.321	0.321	0.000	0.000	0.000
149	A	151	ILE	0	-0.015	-0.011	7.062	0.073	0.073	0.000	0.000	0.000
150	A	152	SER	0	-0.007	-0.008	9.111	0.135	0.135	0.000	0.000	0.000
151	A	153	SER	0	0.018	0.007	11.362	-0.059	-0.059	0.000	0.000	0.000
152	A	154	LYS	1	0.918	0.972	13.177	0.062	0.062	0.000	0.000	0.000
153	A	155	VAL	0	0.047	0.029	16.449	-0.019	-0.019	0.000	0.000	0.000
154	A	156	ILE	0	-0.057	-0.023	18.890	-0.005	-0.005	0.000	0.000	0.000
155	A	157	ALA	0	0.034	0.028	21.761	0.003	0.003	0.000	0.000	0.000
156	A	158	SER	0	0.072	0.046	25.336	-0.008	-0.008	0.000	0.000	0.000
157	A	159	ASP	-1	-0.864	-0.944	27.007	-0.001	-0.001	0.000	0.000	0.000
158	A	160	SER	0	-0.058	-0.025	27.176	0.000	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.835	-0.910	29.289	-0.013	-0.013	0.000	0.000	0.000
160	A	162	ILE	0	-0.035	-0.027	26.705	-0.003	-0.003	0.000	0.000	0.000
161	A	163	SER	0	-0.033	-0.058	26.229	-0.007	-0.007	0.000	0.000	0.000
162	A	164	VAL	0	0.043	0.037	28.079	-0.005	-0.005	0.000	0.000	0.000
163	A	165	SER	0	-0.047	-0.015	31.079	-0.003	-0.003	0.000	0.000	0.000
164	A	166	PHE	0	0.038	-0.015	24.639	-0.001	-0.001	0.000	0.000	0.000
165	A	167	ILE	0	-0.022	-0.015	27.975	-0.004	-0.004	0.000	0.000	0.000
166	A	168	LYS	1	0.871	0.959	30.730	0.033	0.033	0.000	0.000	0.000
167	A	169	GLN	0	-0.022	-0.009	31.793	-0.004	-0.004	0.000	0.000	0.000
168	A	170	ASN	0	-0.022	-0.025	32.457	-0.002	-0.002	0.000	0.000	0.000
169	A	171	VAL	0	-0.030	-0.002	29.526	-0.003	-0.003	0.000	0.000	0.000
170	A	172	ILE	0	0.051	0.012	24.406	0.003	0.003	0.000	0.000	0.000
171	A	173	ILE	0	-0.017	-0.016	23.165	-0.008	-0.008	0.000	0.000	0.000
172	A	174	ALA	0	0.007	0.014	25.114	0.007	0.007	0.000	0.000	0.000
173	A	175	CYS	0	-0.051	0.001	24.759	-0.011	-0.011	0.000	0.000	0.000
174	A	176	VAL	0	-0.036	-0.004	24.726	0.009	0.009	0.000	0.000	0.000
175	A	177	ILE	0	0.048	0.038	26.638	-0.005	-0.005	0.000	0.000	0.000
176	A	178	SER	0	-0.029	-0.028	28.985	0.006	0.006	0.000	0.000	0.000
177	A	179	GLY	0	-0.037	-0.012	28.796	0.005	0.005	0.000	0.000	0.000
178	A	180	VAL	0	-0.024	-0.008	29.786	0.002	0.002	0.000	0.000	0.000
179	A	181	ILE	0	-0.025	-0.004	28.229	-0.005	-0.005	0.000	0.000	0.000
180	A	182	GLN	0	0.005	0.001	29.436	0.002	0.002	0.000	0.000	0.000
181	A	183	LYS	1	1.013	1.003	29.422	0.048	0.048	0.000	0.000	0.000
182	A	184	ALA	0	0.038	0.051	26.010	-0.001	-0.001	0.000	0.000	0.000
183	A	185	THR	0	0.061	0.001	27.967	-0.006	-0.006	0.000	0.000	0.000
184	A	186	PRO	0	0.065	0.019	28.591	-0.004	-0.004	0.000	0.000	0.000
185	A	187	ASP	-1	-0.891	-0.951	28.885	-0.075	-0.075	0.000	0.000	0.000
186	A	188	ASN	0	-0.014	-0.030	29.387	0.004	0.004	0.000	0.000	0.000
187	A	189	LEU	0	0.024	-0.004	23.872	-0.002	-0.002	0.000	0.000	0.000
188	A	190	LYS	1	0.877	0.944	25.114	0.082	0.082	0.000	0.000	0.000
189	A	191	VAL	0	-0.032	-0.008	26.870	0.000	0.000	0.000	0.000	0.000
190	A	192	CYS	0	-0.066	0.011	23.647	0.001	0.001	0.000	0.000	0.000
191	A	193	GLU	-1	-0.819	-0.910	23.439	-0.065	-0.065	0.000	0.000	0.000
192	A	194	LYS	1	0.771	0.844	20.555	0.046	0.046	0.000	0.000	0.000
193	A	195	VAL	0	0.063	0.034	20.436	0.009	0.009	0.000	0.000	0.000
194	A	196	VAL	0	-0.067	-0.015	20.726	-0.005	-0.005	0.000	0.000	0.000
195	A	197	PHE	0	0.038	-0.017	18.932	-0.003	-0.003	0.000	0.000	0.000
196	A	198	LYS	1	0.752	0.919	21.742	0.059	0.059	0.000	0.000	0.000
197	A	199	ASP	-1	-0.689	-0.844	17.705	-0.148	-0.148	0.000	0.000	0.000
198	A	200	PHE	0	0.012	-0.003	20.766	0.011	0.011	0.000	0.000	0.000
199	A	201	SER	0	-0.036	-0.024	16.889	0.008	0.008	0.000	0.000	0.000
200	A	202	HIS	0	0.069	0.036	19.838	-0.006	-0.006	0.000	0.000	0.000
201	A	203	LEU	0	-0.045	-0.016	15.698	0.016	0.016	0.000	0.000	0.000
202	A	204	LYS	1	0.878	0.903	14.392	-0.074	-0.074	0.000	0.000	0.000
203	A	205	ASP	-1	-0.821	-0.890	11.311	0.066	0.066	0.000	0.000	0.000
204	A	206	ILE	0	-0.066	-0.006	11.027	-0.064	-0.064	0.000	0.000	0.000
205	A	207	PRO	0	0.041	0.034	12.129	0.029	0.029	0.000	0.000	0.000
206	A	208	SER	0	0.027	-0.001	15.019	-0.031	-0.031	0.000	0.000	0.000
207	A	209	ALA	0	-0.021	-0.046	15.904	-0.032	-0.032	0.000	0.000	0.000
208	A	210	VAL	0	-0.008	0.003	16.907	-0.023	-0.023	0.000	0.000	0.000
209	A	211	THR	0	0.006	-0.004	14.844	0.013	0.013	0.000	0.000	0.000
210	A	212	LYS	1	0.860	0.954	13.407	0.433	0.433	0.000	0.000	0.000
211	A	213	ASN	0	0.000	0.002	16.668	-0.020	-0.020	0.000	0.000	0.000
212	A	214	ILE	0	0.066	0.028	18.711	0.003	0.003	0.000	0.000	0.000
213	A	215	LEU	0	0.005	0.014	13.254	0.004	0.004	0.000	0.000	0.000
214	A	216	THR	0	-0.037	-0.019	17.481	0.001	0.001	0.000	0.000	0.000
215	A	217	VAL	0	-0.034	-0.012	19.375	0.015	0.015	0.000	0.000	0.000
216	A	218	TRP	0	-0.027	-0.017	18.553	0.005	0.005	0.000	0.000	0.000
217	A	219	SER	0	-0.033	-0.038	18.018	0.002	0.002	0.000	0.000	0.000
218	A	220	LYS	1	0.910	0.954	20.289	0.207	0.207	0.000	0.000	0.000
219	A	221	LEU	0	-0.053	0.020	23.547	0.013	0.013	0.000	0.000	0.000
220	A	222	SER	0	-0.027	0.002	23.126	0.014	0.014	0.000	0.000	0.000
221	A	223	PRO	0	0.007	0.020	21.417	-0.016	-0.016	0.000	0.000	0.000
222	A	224	ARG	1	0.817	0.870	19.056	0.149	0.149	0.000	0.000	0.000
223	A	225	GLU	-1	-0.950	-0.959	16.692	-0.177	-0.177	0.000	0.000	0.000
224	A	226	THR	0	-0.029	-0.031	14.307	-0.066	-0.066	0.000	0.000	0.000
225	A	227	TYR	0	-0.016	-0.006	14.780	0.022	0.022	0.000	0.000	0.000
226	A	228	THR	0	0.028	0.015	15.010	-0.019	-0.019	0.000	0.000	0.000
227	A	229	ILE	0	-0.018	-0.026	15.749	0.009	0.009	0.000	0.000	0.000
228	A	230	CYS	0	-0.052	-0.024	16.879	0.004	0.004	0.000	0.000	0.000
229	A	231	PHE	0	0.009	-0.006	14.213	-0.012	-0.012	0.000	0.000	0.000
230	A	232	LEU	0	0.003	-0.022	19.135	0.017	0.017	0.000	0.000	0.000
231	A	233	ARG	1	0.833	0.853	16.627	0.065	0.065	0.000	0.000	0.000
232	A	234	SER	0	-0.053	-0.047	23.321	0.007	0.007	0.000	0.000	0.000
233	A	235	ASP	-1	-0.867	-0.943	22.096	-0.001	-0.001	0.000	0.000	0.000
234	A	236	GLU	-1	-0.913	-0.922	23.870	0.016	0.016	0.000	0.000	0.000
235	A	237	SER	0	-0.075	-0.039	18.864	0.002	0.002	0.000	0.000	0.000
236	A	238	SER	0	-0.050	-0.002	18.583	-0.011	-0.011	0.000	0.000	0.000
237	A	239	PHE	0	0.010	0.010	12.778	0.014	0.014	0.000	0.000	0.000
238	A	240	GLU	-1	-0.795	-0.882	17.175	-0.078	-0.078	0.000	0.000	0.000
239	A	241	ALA	0	-0.011	-0.016	12.030	0.019	0.019	0.000	0.000	0.000
240	A	242	GLU	-1	-0.918	-0.924	12.547	-0.121	-0.121	0.000	0.000	0.000
241	A	243	ILE	0	-0.032	-0.034	10.489	-0.061	-0.061	0.000	0.000	0.000
242	A	244	ILE	0	0.069	0.055	8.915	0.060	0.060	0.000	0.000	0.000
243	A	245	ILE	0	-0.004	0.001	10.338	-0.164	-0.164	0.000	0.000	0.000
244	A	246	ASN	0	-0.013	-0.011	8.142	-0.267	-0.267	0.000	0.000	0.000
245	A	247	ASN	0	0.016	-0.008	11.081	0.085	0.085	0.000	0.000	0.000
246	A	248	GLY	0	0.026	-0.005	14.528	0.021	0.021	0.000	0.000	0.000
247	A	249	ASN	0	-0.030	-0.033	16.417	0.057	0.057	0.000	0.000	0.000
248	A	250	ASN	0	0.021	0.049	18.888	0.039	0.039	0.000	0.000	0.000
249	A	251	PRO	0	0.017	-0.013	20.709	-0.003	-0.003	0.000	0.000	0.000
250	A	252	SER	0	-0.021	0.002	22.444	0.019	0.019	0.000	0.000	0.000
251	A	253	LEU	0	-0.009	0.007	21.377	-0.024	-0.024	0.000	0.000	0.000
252	A	254	LYS	1	0.915	0.961	17.464	0.272	0.272	0.000	0.000	0.000
253	A	255	VAL	0	-0.018	-0.003	19.532	-0.019	-0.019	0.000	0.000	0.000
254	A	256	SER	0	-0.116	-0.056	18.882	0.001	0.001	0.000	0.000	0.000
255	A	257	GLY	0	0.123	0.034	21.186	0.002	0.002	0.000	0.000	0.000
256	A	258	TRP	0	-0.061	-0.028	22.276	0.012	0.012	0.000	0.000	0.000
257	A	259	GLU	-1	-0.769	-0.865	23.379	-0.082	-0.082	0.000	0.000	0.000
258	A	260	LYS	1	0.911	0.972	19.119	0.156	0.156	0.000	0.000	0.000
259	A	261	ASN	0	0.046	0.038	24.606	0.010	0.010	0.000	0.000	0.000
260	A	262	GLY	0	0.029	0.004	25.985	0.000	0.000	0.000	0.000	0.000
261	A	263	LEU	0	0.064	0.028	27.345	-0.001	-0.001	0.000	0.000	0.000
262	A	264	GLY	0	0.009	0.004	28.308	-0.003	-0.003	0.000	0.000	0.000
263	A	265	LYS	1	0.840	0.911	22.773	0.045	0.045	0.000	0.000	0.000
264	A	266	LEU	0	-0.034	-0.023	22.124	-0.002	-0.002	0.000	0.000	0.000
265	A	267	ALA	0	0.010	0.006	25.595	0.002	0.002	0.000	0.000	0.000
266	A	268	PRO	0	-0.015	-0.006	29.319	0.000	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.924	0.977	29.055	0.058	0.058	0.000	0.000	0.000
268	A	270	SER	0	-0.005	-0.020	33.136	0.000	0.000	0.000	0.000	0.000
269	A	271	ILE	0	-0.025	-0.004	36.432	0.002	0.002	0.000	0.000	0.000
270	A	272	ASP	-1	-0.848	-0.945	38.898	-0.025	-0.025	0.000	0.000	0.000
271	A	273	LEU	0	-0.007	0.024	42.300	0.002	0.002	0.000	0.000	0.000
272	A	274	SER	0	0.012	-0.018	44.300	0.001	0.001	0.000	0.000	0.000
273	A	275	SER	0	-0.053	-0.022	44.801	0.000	0.000	0.000	0.000	0.000
274	A	276	LEU	0	0.011	0.011	47.076	0.001	0.001	0.000	0.000	0.000
275	A	277	NME	0	0.003	0.013	49.502	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )