FMO DATABASE

FMODB ID: QV83Y

Calculation Name: 4OZR-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OZR

Chain ID: E

ChEMBL ID:

UniProt ID: E0VVT4

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2271437.366301
FMO2-HF: Nuclear repulsion	2190704.97142
FMO2-HF: Total energy	-80732.394881
FMO2-MP2: Total energy	-80966.284561

3D Structure

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(E:282:LYS)

Summations of interaction energy for fragment #1(E:282:LYS)

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.
-30.461	-28.17	0.008	-1.076	-1.223	0

Interaction energy analysis for fragmet #1(E:282:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.983 / q_NPA : 0.970

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	E	284	ILE	0	0.067	0.034	3.522	-1.528	0.125	-0.001	-0.845	-0.807	0.001
4	E	285	SER	0	0.025	0.015	6.275	1.312	1.312	0.000	0.000	0.000	0.000
5	E	286	PRO	0	-0.017	0.011	8.744	0.901	0.901	0.000	0.000	0.000	0.000
6	E	287	GLU	-1	-0.830	-0.933	12.310	-15.737	-15.737	0.000	0.000	0.000	0.000
7	E	288	GLN	0	-0.024	-0.031	10.695	-0.136	-0.136	0.000	0.000	0.000	0.000
8	E	289	GLU	-1	-0.948	-0.982	13.079	-17.978	-17.978	0.000	0.000	0.000	0.000
9	E	290	GLU	-1	-0.851	-0.922	14.680	-12.056	-12.056	0.000	0.000	0.000	0.000
10	E	291	LEU	0	-0.055	-0.016	16.366	0.698	0.698	0.000	0.000	0.000	0.000
11	E	292	ILE	0	-0.006	-0.022	12.694	0.595	0.595	0.000	0.000	0.000	0.000
12	E	293	HIS	0	0.029	0.028	16.589	0.705	0.705	0.000	0.000	0.000	0.000
13	E	294	ARG	1	0.905	0.956	19.647	11.960	11.960	0.000	0.000	0.000	0.000
14	E	295	LEU	0	-0.059	-0.024	19.417	0.534	0.534	0.000	0.000	0.000	0.000
15	E	296	VAL	0	-0.004	-0.011	18.818	0.429	0.429	0.000	0.000	0.000	0.000
16	E	297	TYR	0	-0.006	0.005	21.723	0.424	0.424	0.000	0.000	0.000	0.000
17	E	298	PHE	0	0.057	0.002	24.792	0.415	0.415	0.000	0.000	0.000	0.000
18	E	299	GLN	0	-0.061	-0.044	21.668	0.292	0.292	0.000	0.000	0.000	0.000
19	E	300	ASN	0	-0.042	-0.038	25.500	0.059	0.059	0.000	0.000	0.000	0.000
20	E	301	GLU	-1	-0.935	-0.945	27.380	-8.968	-8.968	0.000	0.000	0.000	0.000
21	E	302	TYR	0	-0.041	-0.019	29.616	0.237	0.237	0.000	0.000	0.000	0.000
22	E	303	GLU	-1	-0.821	-0.903	28.373	-9.827	-9.827	0.000	0.000	0.000	0.000
23	E	304	GLN	0	-0.046	-0.028	30.833	-0.042	-0.042	0.000	0.000	0.000	0.000
24	E	305	PRO	0	-0.041	-0.022	34.506	-0.069	-0.069	0.000	0.000	0.000	0.000
25	E	306	SER	0	-0.003	0.030	37.906	-0.037	-0.037	0.000	0.000	0.000	0.000
26	E	307	ASP	-1	-0.929	-0.977	38.955	-6.866	-6.866	0.000	0.000	0.000	0.000
27	E	308	GLU	-1	-0.948	-0.981	40.759	-7.136	-7.136	0.000	0.000	0.000	0.000
28	E	309	ASP	-1	-1.009	-0.982	43.999	-6.014	-6.014	0.000	0.000	0.000	0.000
29	E	328	PHE	0	-0.001	-0.009	51.202	0.016	0.016	0.000	0.000	0.000	0.000
30	E	329	ARG	1	0.902	0.957	49.344	5.859	5.859	0.000	0.000	0.000	0.000
31	E	330	HIS	0	0.046	0.002	49.303	-0.112	-0.112	0.000	0.000	0.000	0.000
32	E	331	ILE	0	0.073	0.055	47.429	-0.023	-0.023	0.000	0.000	0.000	0.000
33	E	332	THR	0	-0.041	-0.026	43.810	-0.176	-0.176	0.000	0.000	0.000	0.000
34	E	333	GLU	-1	-0.881	-0.911	44.048	-6.372	-6.372	0.000	0.000	0.000	0.000
35	E	334	ILE	0	0.099	0.037	40.258	-0.136	-0.136	0.000	0.000	0.000	0.000
36	E	335	THR	0	-0.040	-0.042	39.245	-0.251	-0.251	0.000	0.000	0.000	0.000
37	E	336	ILE	0	-0.014	-0.016	39.044	-0.197	-0.197	0.000	0.000	0.000	0.000
38	E	337	LEU	0	0.077	0.051	38.033	-0.157	-0.157	0.000	0.000	0.000	0.000
39	E	338	THR	0	-0.022	-0.021	35.029	-0.286	-0.286	0.000	0.000	0.000	0.000
40	E	339	VAL	0	-0.010	-0.006	34.656	-0.251	-0.251	0.000	0.000	0.000	0.000
41	E	340	GLN	0	0.012	-0.004	35.135	-0.155	-0.155	0.000	0.000	0.000	0.000
42	E	341	LEU	0	-0.001	0.009	33.139	-0.146	-0.146	0.000	0.000	0.000	0.000
43	E	342	ILE	0	-0.029	-0.006	30.250	-0.307	-0.307	0.000	0.000	0.000	0.000
44	E	343	VAL	0	-0.029	-0.017	30.835	-0.269	-0.269	0.000	0.000	0.000	0.000
45	E	344	GLU	-1	-0.887	-0.939	32.526	-8.400	-8.400	0.000	0.000	0.000	0.000
46	E	345	PHE	0	-0.026	-0.020	23.144	-0.222	-0.222	0.000	0.000	0.000	0.000
47	E	346	ALA	0	0.014	-0.008	27.652	-0.311	-0.311	0.000	0.000	0.000	0.000
48	E	347	LYS	1	0.868	0.949	28.718	8.237	8.237	0.000	0.000	0.000	0.000
49	E	348	ARG	1	0.799	0.932	27.584	8.999	8.999	0.000	0.000	0.000	0.000
50	E	349	LEU	0	0.029	0.020	23.551	-0.382	-0.382	0.000	0.000	0.000	0.000
51	E	350	PRO	0	0.004	0.011	22.245	0.314	0.314	0.000	0.000	0.000	0.000
52	E	351	GLY	0	0.024	0.027	24.019	-0.392	-0.392	0.000	0.000	0.000	0.000
53	E	352	PHE	0	0.062	0.019	26.035	0.267	0.267	0.000	0.000	0.000	0.000
54	E	353	ASP	-1	-0.900	-0.951	28.687	-9.835	-9.835	0.000	0.000	0.000	0.000
55	E	354	LYS	1	0.876	0.943	27.839	10.530	10.530	0.000	0.000	0.000	0.000
56	E	355	LEU	0	-0.018	0.004	28.874	0.104	0.104	0.000	0.000	0.000	0.000
57	E	356	LEU	0	0.045	0.040	32.139	0.206	0.206	0.000	0.000	0.000	0.000
58	E	357	ARG	1	0.910	0.937	35.632	7.809	7.809	0.000	0.000	0.000	0.000
59	E	358	GLU	-1	-0.851	-0.948	37.591	-7.621	-7.621	0.000	0.000	0.000	0.000
60	E	359	ASP	-1	-0.739	-0.882	32.732	-8.966	-8.966	0.000	0.000	0.000	0.000
61	E	360	GLN	0	-0.054	-0.024	32.533	0.119	0.119	0.000	0.000	0.000	0.000
62	E	361	ILE	0	-0.038	-0.012	33.858	-0.021	-0.021	0.000	0.000	0.000	0.000
63	E	362	ALA	0	-0.022	-0.014	34.937	0.027	0.027	0.000	0.000	0.000	0.000
64	E	363	LEU	0	0.023	0.014	28.632	0.011	0.011	0.000	0.000	0.000	0.000
65	E	364	LEU	0	0.026	0.002	31.365	-0.069	-0.069	0.000	0.000	0.000	0.000
66	E	365	LYS	1	0.900	0.944	33.257	7.711	7.711	0.000	0.000	0.000	0.000
67	E	366	ALA	0	-0.032	-0.012	32.605	0.114	0.114	0.000	0.000	0.000	0.000
68	E	367	CYS	0	-0.008	0.023	28.980	-0.074	-0.074	0.000	0.000	0.000	0.000
69	E	368	SER	0	-0.013	0.004	30.710	-0.097	-0.097	0.000	0.000	0.000	0.000
70	E	369	SER	0	0.027	0.005	32.707	0.033	0.033	0.000	0.000	0.000	0.000
71	E	370	GLU	-1	-0.766	-0.889	28.197	-10.168	-10.168	0.000	0.000	0.000	0.000
72	E	371	VAL	0	0.042	0.011	27.392	-0.214	-0.214	0.000	0.000	0.000	0.000
73	E	372	MET	0	-0.016	-0.006	29.004	-0.018	-0.018	0.000	0.000	0.000	0.000
74	E	373	MET	0	-0.033	-0.009	29.397	0.113	0.113	0.000	0.000	0.000	0.000
75	E	374	LEU	0	0.008	0.003	23.742	-0.085	-0.085	0.000	0.000	0.000	0.000
76	E	375	ARG	1	0.850	0.903	27.028	8.689	8.689	0.000	0.000	0.000	0.000
77	E	376	MET	0	-0.025	0.005	29.104	0.185	0.185	0.000	0.000	0.000	0.000
78	E	377	ALA	0	0.000	-0.016	26.559	0.069	0.069	0.000	0.000	0.000	0.000
79	E	378	ARG	1	0.799	0.900	23.816	10.648	10.648	0.000	0.000	0.000	0.000
80	E	379	ARG	1	0.881	0.946	26.647	9.357	9.357	0.000	0.000	0.000	0.000
81	E	380	TYR	0	-0.034	-0.013	28.562	0.298	0.298	0.000	0.000	0.000	0.000
82	E	381	ASP	-1	-0.876	-0.953	29.009	-9.684	-9.684	0.000	0.000	0.000	0.000
83	E	382	VAL	0	-0.122	-0.009	29.793	0.269	0.269	0.000	0.000	0.000	0.000
84	E	383	GLY	0	0.107	0.034	32.466	-0.060	-0.060	0.000	0.000	0.000	0.000
85	E	384	SER	0	-0.078	-0.074	34.519	0.044	0.044	0.000	0.000	0.000	0.000
86	E	385	ASP	-1	-0.880	-0.917	36.165	-7.293	-7.293	0.000	0.000	0.000	0.000
87	E	386	SER	0	-0.100	-0.049	37.157	-0.120	-0.120	0.000	0.000	0.000	0.000
88	E	387	ILE	0	-0.022	-0.013	37.354	-0.060	-0.060	0.000	0.000	0.000	0.000
89	E	388	LEU	0	0.005	0.011	38.787	0.190	0.190	0.000	0.000	0.000	0.000
90	E	407	ALA	0	-0.020	-0.022	42.598	0.021	0.021	0.000	0.000	0.000	0.000
91	E	408	THR	0	0.027	0.013	38.113	-0.026	-0.026	0.000	0.000	0.000	0.000
92	E	409	VAL	0	0.056	0.026	37.696	-0.199	-0.199	0.000	0.000	0.000	0.000
93	E	410	ASP	-1	-0.890	-0.946	36.425	-8.096	-8.096	0.000	0.000	0.000	0.000
94	E	411	ASP	-1	-0.793	-0.895	33.662	-8.680	-8.680	0.000	0.000	0.000	0.000
95	E	412	LEU	0	-0.015	0.000	31.968	-0.334	-0.334	0.000	0.000	0.000	0.000
96	E	413	LEU	0	0.084	0.021	31.729	-0.292	-0.292	0.000	0.000	0.000	0.000
97	E	414	ARG	1	0.764	0.892	30.261	8.805	8.805	0.000	0.000	0.000	0.000
98	E	415	PHE	0	0.030	0.030	25.714	-0.329	-0.329	0.000	0.000	0.000	0.000
99	E	416	CYS	0	-0.010	-0.003	27.086	-0.388	-0.388	0.000	0.000	0.000	0.000
100	E	417	ARG	1	0.958	0.957	27.357	8.586	8.586	0.000	0.000	0.000	0.000
101	E	418	GLN	0	-0.025	-0.001	22.694	-0.025	-0.025	0.000	0.000	0.000	0.000
102	E	419	MET	0	0.004	-0.001	21.763	-0.671	-0.671	0.000	0.000	0.000	0.000
103	E	420	TYR	0	0.049	0.022	22.516	-0.594	-0.594	0.000	0.000	0.000	0.000
104	E	421	GLY	0	-0.024	-0.012	23.359	-0.230	-0.230	0.000	0.000	0.000	0.000
105	E	422	MET	0	-0.106	-0.049	18.595	-0.746	-0.746	0.000	0.000	0.000	0.000
106	E	423	LYS	1	0.847	0.929	18.123	11.082	11.082	0.000	0.000	0.000	0.000
107	E	424	VAL	0	-0.013	0.011	17.951	-0.582	-0.582	0.000	0.000	0.000	0.000
108	E	425	ASP	-1	-0.760	-0.847	15.330	-15.541	-15.541	0.000	0.000	0.000	0.000
109	E	426	ASN	0	0.086	0.012	18.579	0.150	0.150	0.000	0.000	0.000	0.000
110	E	427	ALA	0	0.056	0.042	15.448	0.371	0.371	0.000	0.000	0.000	0.000
111	E	428	GLU	-1	-0.799	-0.898	13.595	-17.256	-17.256	0.000	0.000	0.000	0.000
112	E	429	TYR	0	0.011	0.001	16.657	0.311	0.311	0.000	0.000	0.000	0.000
113	E	430	ALA	0	0.023	0.049	19.568	0.317	0.317	0.000	0.000	0.000	0.000
114	E	431	LEU	0	0.005	-0.007	14.180	0.274	0.274	0.000	0.000	0.000	0.000
115	E	432	LEU	0	-0.021	-0.006	18.310	0.122	0.122	0.000	0.000	0.000	0.000
116	E	433	THR	0	-0.035	-0.035	19.989	0.512	0.512	0.000	0.000	0.000	0.000
117	E	434	ALA	0	0.001	-0.004	20.426	0.380	0.380	0.000	0.000	0.000	0.000
118	E	435	ILE	0	-0.030	-0.017	16.717	0.194	0.194	0.000	0.000	0.000	0.000
119	E	436	VAL	0	-0.015	0.012	21.370	0.283	0.283	0.000	0.000	0.000	0.000
120	E	437	ILE	0	-0.010	-0.025	24.594	0.398	0.398	0.000	0.000	0.000	0.000
121	E	438	PHE	0	-0.064	-0.032	22.865	0.433	0.433	0.000	0.000	0.000	0.000
122	E	439	SER	0	-0.006	-0.012	24.533	-0.300	-0.300	0.000	0.000	0.000	0.000
123	E	440	GLU	-1	-0.901	-0.955	25.861	-10.029	-10.029	0.000	0.000	0.000	0.000
124	E	441	ARG	1	0.767	0.883	28.033	10.183	10.183	0.000	0.000	0.000	0.000
125	E	442	PRO	0	0.043	0.018	31.491	0.020	0.020	0.000	0.000	0.000	0.000
126	E	443	SER	0	-0.094	-0.059	34.662	0.224	0.224	0.000	0.000	0.000	0.000
127	E	444	LEU	0	0.016	0.029	30.874	0.151	0.151	0.000	0.000	0.000	0.000
128	E	445	ILE	0	-0.030	-0.007	34.916	0.033	0.033	0.000	0.000	0.000	0.000
129	E	446	GLU	-1	-0.924	-0.975	32.054	-9.219	-9.219	0.000	0.000	0.000	0.000
130	E	447	GLY	0	0.068	0.036	30.234	-0.214	-0.214	0.000	0.000	0.000	0.000
131	E	448	TRP	0	0.042	0.014	27.965	-0.543	-0.543	0.000	0.000	0.000	0.000
132	E	449	LYS	1	0.856	0.944	26.526	9.225	9.225	0.000	0.000	0.000	0.000
133	E	450	VAL	0	0.014	0.005	25.695	-0.446	-0.446	0.000	0.000	0.000	0.000
134	E	451	GLU	-1	-0.895	-0.948	23.217	-12.789	-12.789	0.000	0.000	0.000	0.000
135	E	452	LYS	1	0.910	0.951	22.140	12.406	12.406	0.000	0.000	0.000	0.000
136	E	453	ILE	0	-0.019	-0.008	21.072	-0.618	-0.618	0.000	0.000	0.000	0.000
137	E	454	GLN	0	-0.002	0.003	20.245	-0.322	-0.322	0.000	0.000	0.000	0.000
138	E	455	GLU	-1	-0.932	-0.978	17.795	-15.839	-15.839	0.000	0.000	0.000	0.000
139	E	456	ILE	0	0.017	0.013	16.040	-1.144	-1.144	0.000	0.000	0.000	0.000
140	E	457	TYR	0	-0.031	-0.034	15.453	-0.814	-0.814	0.000	0.000	0.000	0.000
141	E	458	LEU	0	-0.022	-0.016	15.141	-0.629	-0.629	0.000	0.000	0.000	0.000
142	E	459	GLU	-1	-0.931	-0.957	10.659	-25.577	-25.577	0.000	0.000	0.000	0.000
143	E	460	ALA	0	0.001	-0.001	10.683	-1.637	-1.637	0.000	0.000	0.000	0.000
144	E	461	LEU	0	-0.008	-0.012	10.897	-1.005	-1.005	0.000	0.000	0.000	0.000
145	E	462	LYS	1	0.907	0.957	8.147	27.076	27.076	0.000	0.000	0.000	0.000
146	E	463	VAL	0	0.023	0.009	6.056	-1.732	-1.732	0.000	0.000	0.000	0.000
147	E	464	TYR	0	-0.076	-0.044	6.235	-1.876	-1.876	0.000	0.000	0.000	0.000
148	E	465	VAL	0	-0.020	-0.028	8.158	-0.277	-0.277	0.000	0.000	0.000	0.000
149	E	466	ASP	-1	-1.019	-1.015	3.886	-35.490	-35.426	0.000	-0.023	-0.041	0.000
150	E	467	ASN	0	-0.075	-0.039	3.528	-5.777	-5.203	0.009	-0.208	-0.375	-0.001
151	E	468	ARG	1	0.971	0.995	5.737	20.800	20.800	0.000	0.000	0.000	0.000
152	E	469	ARG	1	0.788	0.903	9.212	18.546	18.546	0.000	0.000	0.000	0.000
153	E	470	LYS	1	0.982	0.994	8.749	15.448	15.448	0.000	0.000	0.000	0.000
154	E	471	PRO	0	-0.030	-0.026	6.211	1.531	1.531	0.000	0.000	0.000	0.000
155	E	472	ARG	1	0.985	1.026	7.158	24.848	24.848	0.000	0.000	0.000	0.000
156	E	473	SER	0	-0.068	-0.030	8.803	2.568	2.568	0.000	0.000	0.000	0.000
157	E	474	GLY	0	0.127	0.044	7.017	-2.683	-2.683	0.000	0.000	0.000	0.000
158	E	475	THR	0	-0.037	-0.031	10.071	-0.103	-0.103	0.000	0.000	0.000	0.000
159	E	476	ILE	0	0.027	-0.020	11.694	1.093	1.093	0.000	0.000	0.000	0.000
160	E	477	PHE	0	0.105	0.065	11.068	0.422	0.422	0.000	0.000	0.000	0.000
161	E	478	ALA	0	0.051	0.022	13.183	0.800	0.800	0.000	0.000	0.000	0.000
162	E	479	LYS	1	0.905	0.954	16.126	16.022	16.022	0.000	0.000	0.000	0.000
163	E	480	LEU	0	0.047	0.023	14.290	0.758	0.758	0.000	0.000	0.000	0.000
164	E	481	LEU	0	0.017	0.010	15.668	0.629	0.629	0.000	0.000	0.000	0.000
165	E	482	SER	0	-0.083	-0.030	18.835	0.696	0.696	0.000	0.000	0.000	0.000
166	E	483	VAL	0	0.061	0.020	21.283	0.621	0.621	0.000	0.000	0.000	0.000
167	E	484	LEU	0	0.038	0.020	20.669	0.524	0.524	0.000	0.000	0.000	0.000
168	E	485	THR	0	-0.016	-0.015	24.207	0.382	0.382	0.000	0.000	0.000	0.000
169	E	486	GLU	-1	-0.918	-0.961	25.898	-10.000	-10.000	0.000	0.000	0.000	0.000
170	E	487	LEU	0	-0.034	-0.010	25.267	0.490	0.490	0.000	0.000	0.000	0.000
171	E	488	ARG	1	0.927	0.980	27.021	10.817	10.817	0.000	0.000	0.000	0.000
172	E	489	THR	0	0.024	0.021	30.534	0.362	0.362	0.000	0.000	0.000	0.000
173	E	490	LEU	0	0.002	-0.006	30.044	0.320	0.320	0.000	0.000	0.000	0.000
174	E	491	GLY	0	0.017	0.010	32.313	0.266	0.266	0.000	0.000	0.000	0.000
175	E	492	ASN	0	0.000	0.014	33.792	0.236	0.236	0.000	0.000	0.000	0.000
176	E	493	LEU	0	0.044	0.046	36.082	0.247	0.247	0.000	0.000	0.000	0.000
177	E	494	ASN	0	-0.015	-0.012	35.943	0.450	0.450	0.000	0.000	0.000	0.000
178	E	495	SER	0	-0.039	-0.043	37.799	0.202	0.202	0.000	0.000	0.000	0.000
179	E	496	GLU	-1	-0.870	-0.948	39.478	-7.150	-7.150	0.000	0.000	0.000	0.000
180	E	497	MET	0	-0.042	-0.015	41.018	0.318	0.318	0.000	0.000	0.000	0.000
181	E	498	CYS	0	0.000	-0.001	41.478	0.249	0.249	0.000	0.000	0.000	0.000
182	E	499	PHE	0	-0.003	-0.005	43.350	0.205	0.205	0.000	0.000	0.000	0.000
183	E	500	SER	0	0.010	-0.007	45.376	0.215	0.215	0.000	0.000	0.000	0.000
184	E	501	LEU	0	-0.079	-0.028	46.162	0.202	0.202	0.000	0.000	0.000	0.000
185	E	502	LYS	1	0.929	0.958	46.399	6.622	6.622	0.000	0.000	0.000	0.000
186	E	503	LEU	0	-0.029	-0.013	49.038	0.136	0.136	0.000	0.000	0.000	0.000
187	E	504	LYS	1	0.933	0.978	50.241	6.116	6.116	0.000	0.000	0.000	0.000
188	E	505	ASN	0	-0.042	-0.023	50.957	0.022	0.022	0.000	0.000	0.000	0.000
189	E	506	LYS	1	0.990	0.996	54.042	5.293	5.293	0.000	0.000	0.000	0.000
190	E	507	LYS	1	0.967	0.992	56.248	5.402	5.402	0.000	0.000	0.000	0.000
191	E	508	LEU	0	0.022	-0.029	57.903	0.006	0.006	0.000	0.000	0.000	0.000
192	E	509	PRO	0	-0.012	0.025	61.687	0.014	0.014	0.000	0.000	0.000	0.000
193	E	510	PRO	0	-0.013	-0.017	64.550	0.000	0.000	0.000	0.000	0.000	0.000
194	E	511	PHE	0	0.022	0.012	63.444	0.026	0.026	0.000	0.000	0.000	0.000
195	E	512	LEU	0	0.007	0.006	66.712	-0.037	-0.037	0.000	0.000	0.000	0.000
196	E	513	ALA	0	0.002	-0.005	62.462	-0.067	-0.067	0.000	0.000	0.000	0.000
197	E	514	GLU	-1	-0.961	-0.957	60.637	-5.071	-5.071	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:282:LYS)