FMO DATABASE

FMODB ID: Z28LN

Calculation Name: 1X7B-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-(3-fluoro-4-hydroxyphenyl)-7-vinyl-1,3-benzoxazol-5-ol

ligand 3-letter code: 041

PDB ID: 1X7B

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2020-10-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water(s) essential for molecular recognition.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2981531.754797
FMO2-HF: Nuclear repulsion	2886258.495976
FMO2-HF: Total energy	-95273.258821
FMO2-MP2: Total energy	-95540.243102

3D Structure

Snapshot

Ligand structure

041

Ligand Interaction

Ligand binding energy (frag 1-230,232 : frag 231)

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.
-122.7532	-108.2165	92.1809	-44.6158	-62.1018	0.0909

Interactive mode: IFIE and PIEDA for fragment #231(A:201:041 )

Summations of interaction energy for fragment #231(A:201:041 )

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.
-122.744	-108.208	92.181	-44.616	-62.102	-0.081

Interaction energy analysis for fragmet #231(A:201:041 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.080 / q_NPA : -0.143

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].
1	A	266	GLU	0	-0.106	-0.059	26.083	-0.029	-0.029	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.133	0.037	25.451	0.003	0.003	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.017	0.031	22.361	-0.011	-0.011	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.032	-0.011	20.364	0.001	0.001	0.000	0.000	0.000	0.000
5	A	270	LEU	0	0.010	0.008	20.443	0.008	0.008	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.047	0.031	20.835	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.050	-0.019	16.927	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.017	-0.007	16.301	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.938	-0.978	16.753	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.079	-0.029	15.764	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.868	-0.943	11.445	0.190	0.190	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.059	-0.011	8.477	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.011	-0.004	10.907	0.088	0.088	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.016	0.000	9.085	-0.370	-0.370	0.000	0.000	0.000	0.000
15	A	280	VAL	0	0.000	0.003	6.026	0.176	0.176	0.000	0.000	0.000	0.000
16	A	281	LEU	0	-0.018	-0.011	7.804	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.006	-0.010	6.934	-0.164	-0.164	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.080	-0.037	9.616	0.196	0.196	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.901	0.944	11.820	0.094	0.094	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.014	-0.006	14.034	0.022	0.022	0.000	0.000	0.000	0.000
21	A	286	SER	0	0.014	0.002	16.147	0.013	0.013	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.023	0.008	16.525	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.009	0.019	16.049	0.036	0.036	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.010	0.014	10.628	0.002	0.002	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.009	0.014	13.323	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.817	-0.933	8.173	-0.493	-0.493	0.000	0.000	0.000	0.000
27	A	292	ALA	0	-0.001	0.007	8.883	0.167	0.167	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.013	-0.024	10.067	0.157	0.157	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.025	0.020	7.104	0.013	0.013	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.051	0.033	2.184	-2.594	-2.898	4.558	-1.214	-3.040	0.018
31	A	296	MET	0	-0.016	0.005	5.518	0.315	0.315	0.000	0.000	0.000	0.000
32	A	297	SER	0	-0.014	-0.015	7.363	-0.399	-0.399	0.000	0.000	0.000	0.000
33	A	298	LEU	0	-0.016	0.003	2.745	-6.592	-1.947	1.769	-1.342	-5.072	0.016
34	A	299	THR	0	-0.001	-0.010	2.673	-6.902	-4.303	0.506	-1.159	-1.946	-0.016
35	A	300	LYS	1	0.944	0.984	4.979	-0.352	-0.214	-0.001	-0.007	-0.130	0.000
36	A	301	LEU	0	-0.064	-0.032	2.143	-0.563	0.959	1.233	-0.723	-2.031	0.000
37	A	302	ALA	0	0.031	0.005	2.237	-3.950	-2.376	1.486	-1.043	-2.017	0.000
38	A	303	ASP	-1	-0.866	-0.940	3.432	0.178	0.295	0.051	0.107	-0.275	0.000
39	A	304	LYS	1	0.921	0.959	6.619	2.034	2.034	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.785	-0.846	1.402	-43.957	-64.386	45.902	-20.678	-4.794	-0.125
41	A	306	LEU	0	0.041	0.040	5.792	1.061	1.061	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.030	0.022	8.209	0.460	0.460	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.057	-0.037	8.097	0.474	0.474	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.035	0.002	6.916	0.362	0.362	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.059	0.032	9.849	0.258	0.258	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.060	-0.041	13.221	0.136	0.136	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.023	-0.013	11.751	0.104	0.104	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.073	0.029	13.700	0.072	0.072	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.918	0.956	15.463	0.168	0.168	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.898	0.966	16.194	0.241	0.241	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.015	0.018	15.540	0.026	0.026	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.007	-0.013	19.486	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.052	0.012	23.223	0.021	0.021	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.027	0.014	17.714	0.003	0.003	0.000	0.000	0.000	0.000
55	A	320	VAL	0	0.000	-0.010	21.406	0.000	0.000	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.975	-0.987	23.199	0.033	0.033	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.105	-0.031	21.776	0.004	0.004	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.034	0.025	25.439	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.041	-0.003	22.499	0.011	0.011	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.041	0.024	22.822	0.008	0.008	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.764	-0.893	22.770	0.165	0.165	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.080	-0.039	19.773	0.015	0.015	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.044	0.021	18.218	0.017	0.017	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.919	0.997	17.882	-0.163	-0.163	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.080	-0.022	17.403	0.051	0.051	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.003	-0.012	12.693	0.081	0.081	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.889	-0.949	13.146	0.355	0.355	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.074	-0.044	13.366	0.122	0.122	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.079	-0.024	11.783	0.109	0.109	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.083	0.034	5.508	0.556	0.556	0.000	0.000	0.000	0.000
71	A	336	MET	0	0.041	0.026	3.152	-2.621	-0.292	0.462	-0.580	-2.210	0.005
72	A	337	GLU	-1	-0.892	-0.970	5.291	1.914	1.987	-0.001	-0.002	-0.070	0.000
73	A	338	VAL	0	-0.030	-0.016	6.747	0.420	0.420	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.038	-0.007	2.792	-3.441	-0.203	2.566	-1.505	-4.298	0.010
75	A	340	MET	0	0.002	0.015	2.605	0.276	4.240	1.868	-1.905	-3.927	0.010
76	A	341	MET	0	-0.001	0.005	3.472	-1.144	-1.024	0.024	0.132	-0.277	0.001
77	A	342	GLY	0	-0.014	-0.007	5.628	-0.566	-0.566	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.006	-0.003	2.450	-4.144	-1.782	1.468	-1.361	-2.470	0.013
79	A	344	MET	0	-0.037	-0.004	4.397	-2.117	-1.929	0.000	-0.022	-0.167	0.000
80	A	345	TRP	0	-0.004	0.002	7.508	-0.557	-0.557	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.781	0.893	2.533	-6.250	-4.600	0.570	-0.836	-1.384	0.010
82	A	347	SER	0	-0.001	-0.023	7.416	-0.349	-0.349	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.026	0.009	10.133	-0.183	-0.183	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.926	-0.954	12.923	0.398	0.398	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.066	-0.033	12.776	-0.134	-0.134	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.003	-0.016	13.722	0.107	0.107	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.023	-0.012	13.114	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.944	0.988	11.341	-0.480	-0.480	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.014	0.020	4.817	0.107	0.107	0.000	0.000	0.000	0.000
90	A	355	ILE	0	-0.022	-0.016	8.359	-0.186	-0.186	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.018	0.012	2.853	-3.417	0.223	1.371	-1.055	-3.956	0.012
92	A	357	ALA	0	0.052	0.006	4.539	-1.750	-1.668	-0.001	-0.015	-0.067	0.000
93	A	358	PRO	0	-0.015	0.000	7.123	0.411	0.411	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.793	-0.902	10.188	-0.799	-0.799	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.051	-0.028	5.376	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.029	-0.020	8.635	0.312	0.312	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.009	0.006	5.811	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.843	-0.922	9.542	0.469	0.469	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.875	0.926	9.037	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.915	-0.968	9.965	0.030	0.030	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.882	-0.972	10.229	0.346	0.346	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.017	0.008	7.523	0.048	0.048	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.891	0.951	8.274	-0.305	-0.305	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.117	-0.040	10.846	-0.086	-0.086	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.060	0.022	5.063	0.001	0.001	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.918	-0.956	7.805	-1.276	-1.276	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.038	0.016	6.535	-0.910	-0.910	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.014	0.004	2.544	-3.225	-1.091	2.071	-0.906	-3.299	0.010
109	A	374	LEU	0	-0.023	-0.010	4.837	0.720	0.834	-0.001	-0.004	-0.109	0.000
110	A	375	GLU	-1	-0.911	-0.945	7.117	-0.858	-0.858	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.033	-0.017	2.229	-1.265	-0.547	2.920	-0.697	-2.940	-0.002
112	A	377	PHE	0	0.012	-0.003	2.510	-0.941	0.084	1.582	-0.542	-2.065	0.003
113	A	378	ASP	-1	-0.785	-0.885	4.655	0.357	0.393	-0.001	-0.009	-0.027	0.000
114	A	379	MET	0	-0.069	-0.003	5.863	0.287	0.287	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.029	0.007	2.653	-0.533	0.026	0.555	-0.217	-0.898	0.000
116	A	381	LEU	0	0.009	0.011	6.599	0.126	0.126	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.017	0.009	9.172	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	383	THR	0	0.013	-0.006	9.925	-0.072	-0.072	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.016	-0.026	9.174	0.061	0.061	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.046	-0.030	11.452	-0.129	-0.129	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.943	0.991	14.357	-0.539	-0.539	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.041	-0.009	11.001	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.935	0.973	13.772	-0.800	-0.800	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.978	-0.987	16.609	0.336	0.336	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.095	-0.032	17.747	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.947	0.971	18.853	-0.366	-0.366	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.013	0.012	13.086	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.034	-0.025	17.160	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.062	0.025	13.788	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.994	0.981	16.258	-0.167	-0.167	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.726	-0.817	17.525	0.416	0.416	0.000	0.000	0.000	0.000
132	A	397	TYR	0	-0.005	-0.002	9.246	0.130	0.130	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.017	-0.002	13.555	0.065	0.065	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.040	-0.012	15.341	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.054	0.018	12.547	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.900	0.966	8.922	-0.447	-0.447	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.013	0.006	12.290	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.051	-0.028	15.293	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.020	0.003	10.085	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.007	0.001	13.628	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.029	-0.028	14.661	-0.049	-0.049	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.014	-0.005	17.193	-0.087	-0.087	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.020	0.010	15.091	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	409	SER	0	0.041	0.019	17.237	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.040	-0.016	18.745	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	411	TYR	0	-0.031	-0.050	21.329	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	412	PRO	0	-0.028	-0.018	19.776	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.017	0.015	19.305	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	414	VAL	0	-0.047	0.026	23.630	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.030	-0.023	25.201	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	416	ALA	0	0.006	-0.002	28.218	0.000	0.000	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.035	-0.019	30.008	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.012	0.007	27.144	0.009	0.009	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.878	-0.917	31.960	0.055	0.055	0.000	0.000	0.000	0.000
155	A	420	ALA	0	-0.014	-0.038	32.786	0.010	0.010	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.924	-0.974	32.191	0.072	0.072	0.000	0.000	0.000	0.000
157	A	422	SER	0	0.030	0.012	26.832	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.023	0.009	27.619	0.013	0.013	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.931	0.953	27.890	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.931	0.986	27.571	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.076	0.053	21.228	0.002	0.002	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.019	0.014	24.343	0.017	0.017	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.009	-0.008	26.384	0.013	0.013	0.000	0.000	0.000	0.000
164	A	429	LEU	0	-0.009	-0.005	22.038	0.006	0.006	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.010	0.003	20.139	0.012	0.012	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.047	-0.024	22.753	0.011	0.011	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.052	0.028	24.993	0.005	0.005	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.009	-0.013	18.709	0.001	0.001	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.035	-0.012	21.762	0.033	0.033	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.954	-0.974	23.074	0.171	0.171	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.004	-0.011	22.480	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.023	-0.001	19.093	0.001	0.001	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.011	0.008	22.149	0.001	0.001	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.036	0.017	24.561	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.041	-0.033	21.277	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	441	ILE	0	0.003	0.012	22.247	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.025	0.051	25.148	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.815	0.910	26.966	-0.169	-0.169	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.081	-0.073	25.729	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.011	0.014	27.746	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.008	0.021	26.833	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.031	0.009	30.971	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.099	0.032	31.398	0.014	0.014	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.034	0.012	31.384	0.020	0.020	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.028	-0.005	28.978	0.021	0.021	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.035	-0.020	27.334	0.023	0.023	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.004	0.010	26.574	0.017	0.017	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.002	-0.005	26.475	0.015	0.015	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.737	0.839	20.244	-0.362	-0.362	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.041	0.020	21.866	0.041	0.041	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.021	0.007	21.596	0.034	0.034	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.010	-0.022	20.794	0.025	0.025	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.015	0.001	16.841	0.051	0.051	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.011	-0.004	16.706	0.075	0.075	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.037	-0.019	17.700	0.023	0.023	0.000	0.000	0.000	0.000
196	A	461	LEU	0	0.001	0.003	14.229	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.044	0.036	12.525	0.111	0.111	0.000	0.000	0.000	0.000
198	A	463	SER	0	-0.019	0.000	13.053	0.074	0.074	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.037	-0.029	12.062	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.005	0.013	7.674	0.044	0.044	0.000	0.000	0.000	0.000
201	A	466	ARG	1	1.002	0.992	8.871	-0.475	-0.475	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.060	-0.027	9.690	-0.112	-0.112	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.049	0.008	5.710	-0.243	-0.243	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.017	-0.003	5.309	0.134	0.134	0.000	0.000	0.000	0.000
205	A	470	ASN	0	-0.004	-0.003	7.167	0.105	0.105	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.938	0.975	5.662	0.299	0.299	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.024	0.011	2.917	-2.214	-1.387	0.221	-0.410	-0.638	0.001
208	A	473	MET	0	0.012	0.011	3.791	-0.132	0.801	0.060	-0.101	-0.892	0.000
209	A	474	GLU	-1	-0.971	-0.965	6.332	-1.136	-1.136	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.008	0.005	1.806	-24.551	-28.338	16.640	-6.661	-6.192	-0.066
211	A	476	LEU	0	0.050	0.024	2.156	-3.227	-0.086	3.353	-1.691	-4.804	0.009
212	A	477	LEU	0	0.037	0.010	3.322	0.003	-0.674	0.145	0.968	-0.436	0.003
213	A	478	ASN	0	-0.009	-0.013	5.651	0.695	0.695	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.023	-0.022	3.111	-0.466	0.392	0.070	-0.323	-0.605	0.002
215	A	480	LYS	1	0.986	1.011	5.947	-0.330	-0.330	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.077	-0.040	8.271	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.899	0.967	8.839	0.651	0.651	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.055	-0.037	10.993	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	484	VAL	0	0.013	0.019	7.370	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.045	-0.022	5.501	0.115	0.115	0.000	0.000	0.000	0.000
221	A	486	PRO	0	-0.031	-0.009	8.481	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	487	VAL	0	-0.018	0.006	7.146	0.043	0.043	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.008	-0.012	8.607	-0.265	-0.265	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.848	-0.920	11.154	0.058	0.058	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.027	0.023	10.469	0.052	0.052	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.012	-0.018	5.192	0.235	0.235	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.067	-0.062	9.267	0.316	0.316	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.994	-0.990	10.775	0.089	0.089	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.066	-0.033	10.258	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.982	-0.982	6.692	0.787	0.787	0.000	0.000	0.000	0.000
232	A	13	HOH	0	-0.016	-0.015	2.605	-1.379	-0.232	0.735	-0.815	-1.066	0.005

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Interactive mode: IFIE and PIEDA for fragment #231(A:201:041 )