FMO DATABASE

FMODB ID: YQ892

Calculation Name: 1U3Q-B-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 4-(6-hydroxy-benzo[d]isoxazol-3-yl)benzene-1,3-diol

ligand 3-letter code: 272

PDB ID: 1U3Q

Chain ID: B

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	-2967046.811038
FMO2-HF: Nuclear repulsion	2871876.180786
FMO2-HF: Total energy	-95170.630252
FMO2-MP2: Total energy	-95437.571183

3D Structure

Snapshot

Ligand structure

272

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.
-113.1545	-84.9569	53.8291	-30.6776	-51.3491	0.0813

Interactive mode: IFIE and PIEDA for fragment #231(B:501:272 )

Summations of interaction energy for fragment #231(B:501:272 )

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.
-113.155	-84.956	53.826	-30.677	-51.351	-0.079

Interaction energy analysis for fragmet #231(B:501:272 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.078 / q_NPA : -0.099

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	B	266	GLU	0	-0.071	-0.038	26.627	-0.036	-0.036	0.000	0.000	0.000	0.000
2	B	267	GLN	0	0.118	0.034	25.837	0.003	0.003	0.000	0.000	0.000	0.000
3	B	268	LEU	0	0.038	0.047	22.263	-0.025	-0.025	0.000	0.000	0.000	0.000
4	B	269	VAL	0	0.023	0.001	20.715	-0.016	-0.016	0.000	0.000	0.000	0.000
5	B	270	LEU	0	-0.027	-0.028	20.742	-0.012	-0.012	0.000	0.000	0.000	0.000
6	B	271	THR	0	0.033	0.023	20.988	-0.039	-0.039	0.000	0.000	0.000	0.000
7	B	272	LEU	0	0.002	-0.002	17.071	-0.050	-0.050	0.000	0.000	0.000	0.000
8	B	273	LEU	0	-0.048	-0.030	16.576	-0.032	-0.032	0.000	0.000	0.000	0.000
9	B	274	GLU	-1	-1.006	-1.003	17.205	-0.457	-0.457	0.000	0.000	0.000	0.000
10	B	275	ALA	0	0.019	-0.005	16.214	-0.073	-0.073	0.000	0.000	0.000	0.000
11	B	276	GLU	-1	-0.828	-0.892	11.395	-0.478	-0.478	0.000	0.000	0.000	0.000
12	B	277	PRO	0	-0.058	-0.009	8.605	-0.096	-0.096	0.000	0.000	0.000	0.000
13	B	278	PRO	0	-0.001	0.003	10.868	0.121	0.121	0.000	0.000	0.000	0.000
14	B	279	HIS	0	0.019	-0.005	9.098	-0.632	-0.632	0.000	0.000	0.000	0.000
15	B	280	VAL	0	0.009	0.010	5.617	0.346	0.346	0.000	0.000	0.000	0.000
16	B	281	LEU	0	-0.026	-0.025	8.392	0.177	0.177	0.000	0.000	0.000	0.000
17	B	282	ILE	0	-0.073	-0.022	6.925	0.112	0.112	0.000	0.000	0.000	0.000
18	B	283	SER	0	0.026	0.012	10.249	0.070	0.070	0.000	0.000	0.000	0.000
19	B	284	ARG	1	0.896	0.958	12.021	-0.374	-0.374	0.000	0.000	0.000	0.000
20	B	285	PRO	0	-0.045	-0.022	12.348	0.015	0.015	0.000	0.000	0.000	0.000
21	B	286	SER	0	-0.018	0.002	15.574	0.094	0.094	0.000	0.000	0.000	0.000
22	B	287	ALA	0	0.018	0.013	18.450	0.054	0.054	0.000	0.000	0.000	0.000
23	B	288	PRO	0	0.015	-0.007	16.513	-0.015	-0.015	0.000	0.000	0.000	0.000
24	B	289	PHE	0	-0.007	0.001	10.605	-0.095	-0.095	0.000	0.000	0.000	0.000
25	B	290	THR	0	0.003	-0.002	12.416	0.024	0.024	0.000	0.000	0.000	0.000
26	B	291	GLU	-1	-0.778	-0.895	8.716	-0.680	-0.680	0.000	0.000	0.000	0.000
27	B	292	ALA	0	0.032	-0.001	8.733	-0.044	-0.044	0.000	0.000	0.000	0.000
28	B	293	SER	0	-0.008	-0.003	9.458	-0.102	-0.102	0.000	0.000	0.000	0.000
29	B	294	MET	0	0.038	0.023	6.390	-0.198	-0.198	0.000	0.000	0.000	0.000
30	B	295	MET	0	0.028	0.029	3.614	-2.148	-0.499	0.324	-0.580	-1.393	0.006
31	B	296	MET	0	0.012	0.035	4.898	-1.023	-0.868	-0.001	-0.004	-0.150	0.000
32	B	297	SER	0	0.005	-0.016	7.498	-0.501	-0.501	0.000	0.000	0.000	0.000
33	B	298	LEU	0	-0.027	-0.018	2.283	-4.484	-1.454	1.857	-1.257	-3.629	0.010
34	B	299	THR	0	0.003	-0.003	2.985	-7.168	-4.793	0.162	-1.028	-1.510	-0.010
35	B	300	LYS	1	0.961	0.989	5.001	1.822	1.957	-0.001	-0.011	-0.123	0.000
36	B	301	LEU	0	-0.083	-0.043	2.460	0.031	1.774	0.534	-0.609	-1.668	0.000
37	B	302	ALA	0	0.073	0.023	2.677	-3.791	-1.869	0.616	-0.882	-1.655	-0.001
38	B	303	ASP	-1	-0.795	-0.899	3.414	-0.766	-0.782	0.043	0.058	-0.085	0.000
39	B	304	LYS	1	0.936	0.963	6.564	3.913	3.913	0.000	0.000	0.000	0.000
40	B	305	GLU	-1	-0.787	-0.847	1.503	-48.139	-58.605	28.400	-13.013	-4.922	-0.108
41	B	306	LEU	0	0.003	0.020	5.857	1.366	1.366	0.000	0.000	0.000	0.000
42	B	307	VAL	0	0.019	0.026	8.168	0.703	0.703	0.000	0.000	0.000	0.000
43	B	308	HIS	0	-0.023	-0.026	8.254	0.638	0.638	0.000	0.000	0.000	0.000
44	B	309	MET	0	-0.032	-0.009	6.963	0.551	0.551	0.000	0.000	0.000	0.000
45	B	310	ILE	0	0.063	0.035	10.000	0.425	0.425	0.000	0.000	0.000	0.000
46	B	311	SER	0	-0.055	-0.041	13.233	0.237	0.237	0.000	0.000	0.000	0.000
47	B	312	TRP	0	-0.034	-0.012	11.884	0.141	0.141	0.000	0.000	0.000	0.000
48	B	313	ALA	0	0.060	0.029	13.853	0.146	0.146	0.000	0.000	0.000	0.000
49	B	314	LYS	1	0.909	0.947	15.548	0.625	0.625	0.000	0.000	0.000	0.000
50	B	315	LYS	1	0.896	0.975	16.010	0.719	0.719	0.000	0.000	0.000	0.000
51	B	316	ILE	0	-0.021	0.002	15.474	0.066	0.066	0.000	0.000	0.000	0.000
52	B	317	PRO	0	-0.012	-0.029	19.636	0.000	0.000	0.000	0.000	0.000	0.000
53	B	318	GLY	0	0.069	0.035	23.327	0.031	0.031	0.000	0.000	0.000	0.000
54	B	319	PHE	0	0.014	0.013	17.621	0.005	0.005	0.000	0.000	0.000	0.000
55	B	320	VAL	0	-0.004	-0.014	21.651	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	321	GLU	-1	-0.983	-0.987	23.489	-0.080	-0.080	0.000	0.000	0.000	0.000
57	B	322	LEU	0	-0.073	-0.011	21.894	0.022	0.022	0.000	0.000	0.000	0.000
58	B	323	SER	0	-0.025	-0.027	25.501	-0.039	-0.039	0.000	0.000	0.000	0.000
59	B	324	LEU	0	0.034	0.001	23.415	0.000	0.000	0.000	0.000	0.000	0.000
60	B	325	PHE	0	0.035	0.004	22.424	-0.017	-0.017	0.000	0.000	0.000	0.000
61	B	326	ASP	-1	-0.785	-0.844	22.331	0.040	0.040	0.000	0.000	0.000	0.000
62	B	327	GLN	0	-0.091	-0.044	19.576	-0.020	-0.020	0.000	0.000	0.000	0.000
63	B	328	VAL	0	0.043	0.014	17.839	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	329	ARG	1	0.986	1.015	17.678	-0.126	-0.126	0.000	0.000	0.000	0.000
65	B	330	LEU	0	-0.047	-0.023	17.186	0.075	0.075	0.000	0.000	0.000	0.000
66	B	331	LEU	0	0.019	0.001	12.608	0.114	0.114	0.000	0.000	0.000	0.000
67	B	332	GLU	-1	-0.898	-0.956	13.093	-0.034	-0.034	0.000	0.000	0.000	0.000
68	B	333	SER	0	-0.083	-0.030	13.839	0.208	0.208	0.000	0.000	0.000	0.000
69	B	334	CYS	0	-0.051	-0.008	11.874	0.146	0.146	0.000	0.000	0.000	0.000
70	B	335	TRP	0	0.064	0.012	5.479	0.596	0.596	0.000	0.000	0.000	0.000
71	B	336	MET	0	0.021	0.018	3.708	-1.365	1.269	0.359	-0.543	-2.450	0.003
72	B	337	GLU	-1	-0.885	-0.957	5.598	3.426	3.531	-0.001	-0.008	-0.096	0.000
73	B	338	VAL	0	-0.019	-0.010	7.045	0.262	0.262	0.000	0.000	0.000	0.000
74	B	339	LEU	0	-0.036	-0.003	2.566	-3.314	-0.607	2.971	-1.443	-4.235	0.013
75	B	340	MET	0	0.001	0.007	2.362	-6.210	-3.834	5.718	-2.089	-6.006	0.008
76	B	341	MET	0	0.026	0.025	3.652	-0.922	-0.802	0.006	0.038	-0.164	0.000
77	B	342	GLY	0	0.013	0.010	5.347	-0.433	-0.433	0.000	0.000	0.000	0.000
78	B	343	LEU	0	-0.027	-0.013	2.374	-2.993	-0.824	1.362	-0.785	-2.746	0.006
79	B	344	MET	0	-0.054	-0.023	4.365	-0.861	-0.696	0.000	-0.027	-0.137	0.000
80	B	345	TRP	0	-0.015	-0.009	7.388	-0.461	-0.461	0.000	0.000	0.000	0.000
81	B	346	ARG	1	0.827	0.911	2.924	-1.977	-0.720	0.093	-0.509	-0.841	0.005
82	B	347	SER	0	0.019	0.013	7.443	-0.174	-0.174	0.000	0.000	0.000	0.000
83	B	348	ILE	0	-0.039	0.004	10.108	-0.021	-0.021	0.000	0.000	0.000	0.000
84	B	349	ASP	-1	-0.922	-0.953	12.676	0.666	0.666	0.000	0.000	0.000	0.000
85	B	350	HIS	0	-0.061	-0.040	12.919	-0.155	-0.155	0.000	0.000	0.000	0.000
86	B	351	PRO	0	0.001	-0.002	13.709	0.246	0.246	0.000	0.000	0.000	0.000
87	B	352	GLY	0	0.006	0.005	14.512	-0.140	-0.140	0.000	0.000	0.000	0.000
88	B	353	LYS	1	0.932	0.969	12.461	-0.818	-0.818	0.000	0.000	0.000	0.000
89	B	354	LEU	0	0.007	0.018	6.166	0.245	0.245	0.000	0.000	0.000	0.000
90	B	355	ILE	0	-0.019	-0.021	8.123	-0.403	-0.403	0.000	0.000	0.000	0.000
91	B	356	PHE	0	0.045	0.013	3.126	-5.119	-1.033	1.019	-1.104	-4.002	0.014
92	B	357	ALA	0	0.013	-0.001	4.326	-2.784	-2.618	0.000	-0.021	-0.145	0.000
93	B	358	PRO	0	-0.020	-0.020	6.877	0.696	0.696	0.000	0.000	0.000	0.000
94	B	359	ASP	-1	-0.896	-0.942	10.602	-0.277	-0.277	0.000	0.000	0.000	0.000
95	B	360	LEU	0	-0.005	-0.007	6.512	-0.093	-0.093	0.000	0.000	0.000	0.000
96	B	361	VAL	0	-0.038	-0.009	8.791	0.313	0.313	0.000	0.000	0.000	0.000
97	B	362	LEU	0	-0.006	-0.011	7.803	-0.212	-0.212	0.000	0.000	0.000	0.000
98	B	363	ASP	-1	-0.866	-0.935	11.317	1.362	1.362	0.000	0.000	0.000	0.000
99	B	364	ARG	1	0.865	0.922	11.599	-1.382	-1.382	0.000	0.000	0.000	0.000
100	B	365	ASP	-1	-0.903	-0.961	11.974	1.029	1.029	0.000	0.000	0.000	0.000
101	B	366	GLU	-1	-0.856	-0.940	11.771	0.522	0.522	0.000	0.000	0.000	0.000
102	B	367	GLY	0	0.017	0.011	9.200	-0.103	-0.103	0.000	0.000	0.000	0.000
103	B	368	LYS	1	0.879	0.935	9.749	-0.964	-0.964	0.000	0.000	0.000	0.000
104	B	369	CYS	0	-0.098	-0.048	10.577	-0.197	-0.197	0.000	0.000	0.000	0.000
105	B	370	VAL	0	-0.023	-0.020	5.192	-0.178	-0.178	0.000	0.000	0.000	0.000
106	B	371	GLU	-1	-0.882	-0.938	8.220	-0.574	-0.574	0.000	0.000	0.000	0.000
107	B	372	GLY	0	0.036	0.016	6.955	-0.629	-0.629	0.000	0.000	0.000	0.000
108	B	373	ILE	0	-0.014	-0.002	3.211	-1.781	-0.124	0.383	-0.565	-1.474	0.005
109	B	374	LEU	0	-0.021	-0.013	5.776	1.583	1.583	0.000	0.000	0.000	0.000
110	B	375	GLU	-1	-0.905	-0.947	8.313	1.038	1.038	0.000	0.000	0.000	0.000
111	B	376	ILE	0	0.011	0.001	2.618	-1.502	-0.109	0.933	-0.555	-1.771	0.006
112	B	377	PHE	0	0.014	-0.008	4.802	0.870	1.230	0.000	-0.025	-0.334	0.000
113	B	378	ASP	-1	-0.799	-0.889	7.122	1.939	1.939	0.000	0.000	0.000	0.000
114	B	379	MET	0	-0.046	-0.012	7.625	-0.031	-0.031	0.000	0.000	0.000	0.000
115	B	380	LEU	0	0.020	0.020	3.015	-2.073	-0.624	0.162	-0.398	-1.213	0.003
116	B	381	LEU	0	0.019	0.016	7.612	-0.766	-0.766	0.000	0.000	0.000	0.000
117	B	382	ALA	0	-0.016	-0.005	10.516	-0.495	-0.495	0.000	0.000	0.000	0.000
118	B	383	THR	0	-0.011	-0.019	9.735	-0.500	-0.500	0.000	0.000	0.000	0.000
119	B	384	THR	0	-0.004	-0.011	9.072	-0.342	-0.342	0.000	0.000	0.000	0.000
120	B	385	SER	0	-0.052	-0.031	11.416	-0.442	-0.442	0.000	0.000	0.000	0.000
121	B	386	ARG	1	0.928	0.975	14.440	-1.519	-1.519	0.000	0.000	0.000	0.000
122	B	387	PHE	0	0.032	0.001	10.767	-0.246	-0.246	0.000	0.000	0.000	0.000
123	B	388	ARG	1	0.919	0.957	14.051	-1.614	-1.614	0.000	0.000	0.000	0.000
124	B	389	GLU	-1	-0.960	-0.964	16.500	0.650	0.650	0.000	0.000	0.000	0.000
125	B	390	LEU	0	-0.038	-0.013	17.518	-0.116	-0.116	0.000	0.000	0.000	0.000
126	B	391	LYS	1	0.939	0.967	18.993	-0.683	-0.683	0.000	0.000	0.000	0.000
127	B	392	LEU	0	-0.019	0.005	12.968	-0.083	-0.083	0.000	0.000	0.000	0.000
128	B	393	GLN	0	0.008	0.005	16.924	-0.084	-0.084	0.000	0.000	0.000	0.000
129	B	394	HIS	0	0.063	0.024	13.499	-0.019	-0.019	0.000	0.000	0.000	0.000
130	B	395	LYS	1	0.955	0.971	15.786	-0.114	-0.114	0.000	0.000	0.000	0.000
131	B	396	GLU	-1	-0.737	-0.824	17.676	0.575	0.575	0.000	0.000	0.000	0.000
132	B	397	TYR	0	0.013	0.003	9.093	0.097	0.097	0.000	0.000	0.000	0.000
133	B	398	LEU	0	-0.001	0.004	13.600	0.049	0.049	0.000	0.000	0.000	0.000
134	B	399	CYS	0	-0.073	-0.012	15.092	-0.052	-0.052	0.000	0.000	0.000	0.000
135	B	400	VAL	0	0.055	0.015	12.874	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	401	LYS	1	0.862	0.916	8.895	0.232	0.232	0.000	0.000	0.000	0.000
137	B	402	ALA	0	0.003	0.012	12.546	-0.016	-0.016	0.000	0.000	0.000	0.000
138	B	403	MET	0	-0.057	-0.029	15.580	-0.011	-0.011	0.000	0.000	0.000	0.000
139	B	404	ILE	0	-0.007	0.004	10.597	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	405	LEU	0	0.021	0.005	13.629	0.001	0.001	0.000	0.000	0.000	0.000
141	B	406	LEU	0	-0.048	-0.015	14.929	-0.036	-0.036	0.000	0.000	0.000	0.000
142	B	407	ASN	0	-0.011	-0.007	17.508	-0.112	-0.112	0.000	0.000	0.000	0.000
143	B	408	SER	0	-0.061	-0.022	15.563	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	409	SER	0	-0.028	-0.017	17.624	-0.042	-0.042	0.000	0.000	0.000	0.000
145	B	410	MET	0	0.114	0.083	21.313	0.009	0.009	0.000	0.000	0.000	0.000
146	B	411	TYR	-1	-1.033	-1.205	24.559	0.161	0.161	0.000	0.000	0.000	0.000
147	B	412	PRO	0	-0.099	-0.032	23.554	-0.023	-0.023	0.000	0.000	0.000	0.000
148	B	413	LEU	0	-0.034	-0.039	26.712	-0.022	-0.022	0.000	0.000	0.000	0.000
149	B	414	VAL	0	0.077	0.192	29.013	0.015	0.015	0.000	0.000	0.000	0.000
150	B	415	THR	0	0.091	0.041	30.453	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	416	ALA	0	-0.040	0.000	32.302	-0.005	-0.005	0.000	0.000	0.000	0.000
152	B	417	THR	0	-0.052	-0.034	33.415	-0.017	-0.017	0.000	0.000	0.000	0.000
153	B	418	GLN	0	0.073	0.030	33.673	0.006	0.006	0.000	0.000	0.000	0.000
154	B	419	ASP	-1	-0.906	-0.963	34.523	0.051	0.051	0.000	0.000	0.000	0.000
155	B	420	ALA	0	-0.028	-0.024	31.683	-0.011	-0.011	0.000	0.000	0.000	0.000
156	B	421	ASP	-1	-0.948	-1.001	32.232	-0.014	-0.014	0.000	0.000	0.000	0.000
157	B	422	SER	0	-0.015	-0.052	26.601	0.007	0.007	0.000	0.000	0.000	0.000
158	B	423	SER	0	0.032	0.015	26.534	0.015	0.015	0.000	0.000	0.000	0.000
159	B	424	ARG	1	0.883	0.982	27.566	-0.029	-0.029	0.000	0.000	0.000	0.000
160	B	425	LYS	1	0.924	0.972	27.770	0.025	0.025	0.000	0.000	0.000	0.000
161	B	426	LEU	0	0.073	0.049	21.403	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	427	ALA	0	0.032	0.029	24.607	0.023	0.023	0.000	0.000	0.000	0.000
163	B	428	HIS	0	-0.002	0.002	26.499	0.026	0.026	0.000	0.000	0.000	0.000
164	B	429	LEU	0	-0.012	-0.020	21.810	0.008	0.008	0.000	0.000	0.000	0.000
165	B	430	LEU	0	-0.006	-0.009	19.951	0.006	0.006	0.000	0.000	0.000	0.000
166	B	431	ASN	0	0.015	-0.004	22.763	0.051	0.051	0.000	0.000	0.000	0.000
167	B	432	ALA	0	0.044	0.033	24.930	0.008	0.008	0.000	0.000	0.000	0.000
168	B	433	VAL	0	-0.016	-0.014	18.598	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	434	THR	0	-0.018	-0.016	21.817	0.050	0.050	0.000	0.000	0.000	0.000
170	B	435	ASP	-1	-0.887	-0.947	23.004	0.226	0.226	0.000	0.000	0.000	0.000
171	B	436	ALA	0	-0.093	-0.037	22.226	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	437	LEU	0	0.041	0.001	18.950	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	438	VAL	0	0.028	0.015	21.977	0.014	0.014	0.000	0.000	0.000	0.000
174	B	439	TRP	0	0.002	0.005	24.817	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	440	VAL	0	-0.040	-0.035	21.079	-0.015	-0.015	0.000	0.000	0.000	0.000
176	B	441	ILE	0	-0.002	0.003	21.842	0.003	0.003	0.000	0.000	0.000	0.000
177	B	442	ALA	0	0.051	0.026	24.810	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	443	LYS	1	0.762	0.882	26.711	-0.211	-0.211	0.000	0.000	0.000	0.000
179	B	444	SER	0	-0.039	-0.020	25.705	-0.010	-0.010	0.000	0.000	0.000	0.000
180	B	445	GLY	0	-0.002	0.001	27.501	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	446	ILE	0	-0.035	-0.008	26.979	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	447	SER	0	0.073	0.046	31.158	-0.013	-0.013	0.000	0.000	0.000	0.000
183	B	448	SER	0	0.068	0.034	31.347	0.025	0.025	0.000	0.000	0.000	0.000
184	B	449	GLN	0	0.035	0.008	31.543	0.034	0.034	0.000	0.000	0.000	0.000
185	B	450	GLN	0	0.030	-0.013	29.145	0.003	0.003	0.000	0.000	0.000	0.000
186	B	451	GLN	0	-0.008	-0.003	27.231	0.037	0.037	0.000	0.000	0.000	0.000
187	B	452	SER	0	0.016	0.021	26.516	0.024	0.024	0.000	0.000	0.000	0.000
188	B	453	MET	0	-0.028	-0.015	26.509	0.043	0.043	0.000	0.000	0.000	0.000
189	B	454	ARG	1	0.734	0.827	20.044	-0.573	-0.573	0.000	0.000	0.000	0.000
190	B	455	LEU	0	0.028	0.025	21.954	0.064	0.064	0.000	0.000	0.000	0.000
191	B	456	ALA	0	0.008	-0.001	21.753	0.059	0.059	0.000	0.000	0.000	0.000
192	B	457	ASN	0	-0.042	-0.038	21.045	0.081	0.081	0.000	0.000	0.000	0.000
193	B	458	LEU	0	-0.020	0.002	16.824	0.118	0.118	0.000	0.000	0.000	0.000
194	B	459	LEU	0	0.045	0.017	16.876	0.145	0.145	0.000	0.000	0.000	0.000
195	B	460	MET	0	-0.014	-0.010	17.858	0.083	0.083	0.000	0.000	0.000	0.000
196	B	461	LEU	0	-0.011	-0.003	14.371	0.063	0.063	0.000	0.000	0.000	0.000
197	B	462	LEU	0	0.009	0.002	13.439	0.305	0.305	0.000	0.000	0.000	0.000
198	B	463	SER	0	0.010	0.012	13.389	0.173	0.173	0.000	0.000	0.000	0.000
199	B	464	HIS	0	-0.018	-0.018	12.767	0.108	0.108	0.000	0.000	0.000	0.000
200	B	465	VAL	0	0.031	0.030	8.290	0.480	0.480	0.000	0.000	0.000	0.000
201	B	466	ARG	1	0.941	0.978	8.952	-0.705	-0.705	0.000	0.000	0.000	0.000
202	B	467	HIS	0	-0.088	-0.047	10.231	-0.026	-0.026	0.000	0.000	0.000	0.000
203	B	468	ALA	0	0.044	0.009	6.206	-0.141	-0.141	0.000	0.000	0.000	0.000
204	B	469	SER	0	0.060	0.017	5.705	1.124	1.124	0.000	0.000	0.000	0.000
205	B	470	ASN	0	0.020	0.010	6.713	-0.282	-0.282	0.000	0.000	0.000	0.000
206	B	471	LYS	1	0.929	0.958	6.807	-1.605	-1.605	0.000	0.000	0.000	0.000
207	B	472	GLY	0	0.021	0.006	3.125	-1.718	-0.821	0.157	-0.348	-0.706	0.001
208	B	473	MET	0	0.012	0.008	3.553	-4.117	-3.279	0.063	-0.174	-0.728	-0.001
209	B	474	GLU	-1	-0.950	-0.962	6.246	-0.766	-0.766	0.000	0.000	0.000	0.000
210	B	475	HIS	0	-0.030	-0.014	2.148	-18.598	-15.704	4.329	-3.237	-3.986	-0.046
211	B	476	LEU	0	0.023	0.006	2.271	-3.581	-2.305	4.259	-1.251	-4.285	0.004
212	B	477	LEU	0	0.036	0.013	3.615	0.433	0.717	0.030	0.002	-0.317	0.001
213	B	478	ASN	0	0.032	0.014	6.283	0.249	0.249	0.000	0.000	0.000	0.000
214	B	479	MET	0	0.014	-0.026	3.869	0.675	0.924	0.001	-0.033	-0.218	0.000
215	B	480	LYS	1	1.007	1.028	6.402	1.243	1.243	0.000	0.000	0.000	0.000
216	B	481	CYS	0	-0.134	-0.068	8.421	0.206	0.206	0.000	0.000	0.000	0.000
217	B	482	LYS	1	0.786	0.931	8.715	1.406	1.406	0.000	0.000	0.000	0.000
218	B	483	ASN	0	-0.064	-0.051	11.594	0.046	0.046	0.000	0.000	0.000	0.000
219	B	484	VAL	0	-0.004	0.019	8.750	0.026	0.026	0.000	0.000	0.000	0.000
220	B	485	VAL	0	-0.047	-0.017	5.613	0.039	0.039	0.000	0.000	0.000	0.000
221	B	486	PRO	0	-0.013	-0.020	8.829	-0.043	-0.043	0.000	0.000	0.000	0.000
222	B	487	VAL	0	-0.025	-0.006	6.478	-0.138	-0.138	0.000	0.000	0.000	0.000
223	B	488	TYR	0	-0.041	-0.014	8.367	0.246	0.246	0.000	0.000	0.000	0.000
224	B	489	ASP	-1	-0.812	-0.913	11.042	-1.406	-1.406	0.000	0.000	0.000	0.000
225	B	490	LEU	0	0.017	0.016	9.690	0.152	0.152	0.000	0.000	0.000	0.000
226	B	491	LEU	0	-0.061	-0.039	5.176	0.042	0.042	0.000	0.000	0.000	0.000
227	B	492	LEU	0	-0.072	-0.044	9.371	0.317	0.317	0.000	0.000	0.000	0.000
228	B	493	GLU	-1	-0.980	-0.989	11.238	-0.642	-0.642	0.000	0.000	0.000	0.000
229	B	494	MET	0	-0.057	-0.034	10.084	0.181	0.181	0.000	0.000	0.000	0.000
230	B	495	LEU	-1	-0.961	-0.965	6.711	0.076	0.076	0.000	0.000	0.000	0.000
232	B	102	HOH	0	-0.021	-0.023	3.225	0.402	0.992	0.048	-0.276	-0.362	0.002

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Interactive mode: IFIE and PIEDA for fragment #231(B:501:272 )