FMO DATABASE

FMODB ID: KR583

Calculation Name: 1U9E-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-(4-hydroxy-phenyl)benzofuran-5-ol

ligand 3-letter code: 397

PDB ID: 1U9E

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	-2972755.996791
FMO2-HF: Nuclear repulsion	2877676.151013
FMO2-HF: Total energy	-95079.845778
FMO2-MP2: Total energy	-95346.404236

3D Structure

Snapshot

Ligand structure

397

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.
-102.4530	-73.8260	53.2574	-30.0089	-51.8755	0.1088

Interactive mode: IFIE and PIEDA for fragment #231(A:201:397 )

Summations of interaction energy for fragment #231(A:201:397 )

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.
-102.454	-73.823	53.254	-30.008	-51.874	-0.093

Interaction energy analysis for fragmet #231(A:201:397 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.091 / q_NPA : -0.091

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	-0.099	-0.055	25.774	-0.017	-0.017	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.122	0.030	25.125	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.035	0.042	22.009	-0.010	-0.010	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.024	-0.006	20.058	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	270	LEU	0	-0.008	-0.009	20.198	0.000	0.000	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.032	0.021	20.555	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.020	0.000	16.746	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.020	-0.011	16.089	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.960	-0.983	16.598	-0.117	-0.117	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.060	-0.028	15.678	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.865	-0.930	11.207	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.044	-0.004	8.323	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.013	-0.005	10.848	0.075	0.075	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.014	0.002	8.884	-0.359	-0.359	0.000	0.000	0.000	0.000
15	A	280	VAL	0	-0.002	-0.001	6.320	0.178	0.178	0.000	0.000	0.000	0.000
16	A	281	LEU	0	0.000	0.001	7.803	-0.069	-0.069	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.006	-0.003	6.986	-0.159	-0.159	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.077	-0.033	9.650	0.168	0.168	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.900	0.942	11.628	0.047	0.047	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.022	-0.012	14.014	0.040	0.040	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.006	0.001	16.196	0.043	0.043	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.053	0.013	16.552	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.002	0.024	16.037	0.036	0.036	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.026	0.014	10.699	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.030	0.033	12.761	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.830	-0.928	8.422	0.171	0.171	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.009	0.003	8.967	0.180	0.180	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.028	-0.041	10.133	0.012	0.012	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.009	0.015	6.914	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.071	0.043	2.200	-2.253	-2.793	4.380	-1.078	-2.762	0.015
31	A	296	MET	0	-0.007	0.026	5.200	-0.591	-0.591	0.000	0.000	0.000	0.000
32	A	297	SER	0	-0.026	-0.031	7.408	-0.502	-0.502	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.000	0.006	2.355	-4.619	-1.736	2.046	-1.293	-3.635	0.011
34	A	299	THR	0	-0.008	-0.022	2.740	-9.473	-5.784	0.778	-1.804	-2.663	-0.026
35	A	300	LYS	1	0.943	0.981	4.359	0.636	0.757	-0.001	-0.012	-0.108	0.000
36	A	301	LEU	0	-0.071	-0.033	2.391	-0.380	1.189	0.845	-0.549	-1.865	0.002
37	A	302	ALA	0	0.035	0.018	2.368	-2.550	-0.947	0.945	-0.800	-1.748	0.001
38	A	303	ASP	-1	-0.851	-0.933	3.807	-0.154	0.072	0.029	-0.026	-0.230	0.000
39	A	304	LYS	1	0.893	0.936	6.939	2.063	2.063	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.808	-0.880	1.585	-38.070	-44.449	22.994	-11.167	-5.448	-0.113
41	A	306	LEU	0	0.045	0.037	6.003	0.861	0.861	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.021	0.022	8.389	0.384	0.384	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.059	-0.044	8.449	0.420	0.420	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.022	0.010	7.071	0.239	0.239	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.060	0.035	9.940	0.201	0.201	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.058	-0.047	13.372	0.114	0.114	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.022	-0.010	11.675	0.084	0.084	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.086	0.036	13.699	0.061	0.061	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.925	0.964	15.429	0.218	0.218	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.874	0.960	16.120	0.282	0.282	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.016	0.013	15.289	0.022	0.022	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.015	-0.021	19.324	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.041	0.006	23.152	0.016	0.016	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.045	0.030	17.678	0.001	0.001	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.017	-0.014	21.452	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.999	-1.002	23.303	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.085	-0.019	21.839	0.007	0.007	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.017	0.004	25.586	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	324	LEU	0	-0.005	-0.018	22.927	0.003	0.003	0.000	0.000	0.000	0.000
60	A	325	PHE	0	-0.032	-0.021	23.148	0.000	0.000	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.714	-0.841	22.870	0.076	0.076	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.093	-0.051	19.772	0.003	0.003	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.003	-0.003	18.285	0.006	0.006	0.000	0.000	0.000	0.000
64	A	329	ARG	0	-0.009	0.044	17.937	0.047	0.047	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.033	-0.002	17.101	0.035	0.035	0.000	0.000	0.000	0.000
66	A	331	LEU	0	-0.008	-0.011	12.916	0.058	0.058	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.904	-0.962	12.985	0.219	0.219	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.055	-0.027	13.427	0.093	0.093	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.081	-0.018	11.572	0.094	0.094	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.061	0.010	5.708	0.513	0.513	0.000	0.000	0.000	0.000
71	A	336	MET	0	0.037	0.020	3.761	-1.376	0.753	0.291	-0.511	-1.908	0.003
72	A	337	GLU	-1	-0.874	-0.944	5.135	1.072	1.189	-0.001	-0.001	-0.115	0.000
73	A	338	VAL	0	-0.018	-0.013	6.451	0.146	0.146	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.001	0.016	2.633	-3.170	-0.719	3.849	-1.567	-4.734	0.010
75	A	340	MET	0	-0.031	0.008	2.430	-0.741	1.898	1.680	-1.232	-3.086	-0.005
76	A	341	MET	0	-0.012	-0.002	3.246	0.197	0.068	0.015	0.359	-0.244	0.000
77	A	342	GLY	0	-0.006	-0.002	5.226	-0.454	-0.454	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.009	-0.005	2.678	-3.096	-1.060	0.542	-0.774	-1.804	0.006
79	A	344	MET	0	-0.026	0.004	4.528	-1.301	-1.131	0.000	-0.023	-0.148	0.000
80	A	345	TRP	0	-0.015	-0.005	7.476	-0.309	-0.309	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.790	0.905	2.383	-5.325	-3.704	0.983	-1.016	-1.587	0.012
82	A	347	SER	0	-0.012	-0.022	7.628	-0.183	-0.183	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.015	0.009	10.296	-0.131	-0.131	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.952	-0.964	13.006	0.300	0.300	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.063	-0.033	13.261	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.005	-0.026	14.202	0.101	0.101	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.019	-0.009	14.888	-0.050	-0.050	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.934	0.981	12.688	-0.474	-0.474	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.021	0.025	6.992	0.006	0.006	0.000	0.000	0.000	0.000
90	A	355	ILE	0	-0.026	-0.020	8.397	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.034	0.012	3.035	-4.230	-0.684	1.234	-1.141	-3.638	0.016
92	A	357	ALA	0	0.047	0.006	4.463	-2.198	-2.093	-0.001	-0.014	-0.090	0.000
93	A	358	PRO	0	-0.018	-0.002	7.141	0.431	0.431	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.816	-0.917	10.095	-0.775	-0.775	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.049	-0.031	5.457	-0.116	-0.116	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.029	-0.014	8.498	0.325	0.325	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.003	0.005	7.840	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.823	-0.917	11.641	0.595	0.595	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.885	0.940	12.116	-0.261	-0.261	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.946	-0.980	12.807	0.289	0.289	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.864	-0.957	12.972	0.571	0.571	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.029	0.012	9.584	0.103	0.103	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.866	0.938	9.614	-0.436	-0.436	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.114	-0.042	10.971	-0.129	-0.129	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.031	0.010	5.082	0.018	0.018	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.913	-0.949	8.298	-0.588	-0.588	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.040	0.010	6.813	-0.535	-0.535	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.002	-0.001	3.338	-1.878	-0.409	0.278	-0.441	-1.305	0.005
109	A	374	LEU	0	-0.028	-0.011	5.720	0.638	0.638	0.000	0.000	0.000	0.000
110	A	375	GLU	-1	-0.916	-0.951	7.849	-0.508	-0.508	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.026	-0.006	2.681	-0.932	0.143	0.271	-0.183	-1.162	-0.001
112	A	377	PHE	0	0.037	0.014	4.923	0.502	0.502	0.000	0.000	0.000	0.000
113	A	378	ASP	-1	-0.800	-0.896	7.609	0.496	0.496	0.000	0.000	0.000	0.000
114	A	379	MET	0	-0.069	-0.011	7.018	0.101	0.101	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.030	0.016	4.411	-0.168	0.046	-0.001	-0.012	-0.201	0.000
116	A	381	LEU	0	-0.004	-0.004	8.523	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.021	0.001	11.484	-0.098	-0.098	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.002	-0.013	10.273	-0.104	-0.104	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.012	-0.017	9.299	0.002	0.002	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.045	-0.043	11.499	-0.107	-0.107	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.938	0.992	14.790	-0.420	-0.420	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.037	-0.011	10.936	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.915	0.990	14.031	-0.658	-0.658	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.973	-0.981	16.748	0.288	0.288	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.056	-0.021	17.516	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.944	0.975	18.994	-0.276	-0.276	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.007	0.019	13.027	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.043	-0.040	17.133	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.098	0.039	13.614	0.081	0.081	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.983	0.976	15.950	-0.091	-0.091	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.739	-0.839	17.359	0.274	0.274	0.000	0.000	0.000	0.000
132	A	397	TYR	0	0.012	0.008	8.941	0.096	0.096	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.032	-0.006	13.238	0.038	0.038	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.034	-0.008	15.048	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.035	0.010	12.666	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.873	0.946	8.635	-0.242	-0.242	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.002	0.001	12.110	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.044	-0.031	15.176	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.023	-0.004	10.070	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.022	0.002	13.375	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.039	-0.031	14.361	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.023	-0.009	16.845	-0.053	-0.053	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.090	-0.030	14.428	0.008	0.008	0.000	0.000	0.000	0.000
144	A	409	SER	-1	-0.620	-0.808	16.514	0.185	0.185	0.000	0.000	0.000	0.000
145	A	410	MET	0	-0.058	-0.007	19.861	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	411	TYR	0	-0.152	-0.060	20.255	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	412	PRO	0	-0.104	-0.058	18.169	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	413	LEU	0	-0.013	0.002	21.439	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	414	VAL	0	-0.003	-0.003	23.709	0.002	0.002	0.000	0.000	0.000	0.000
150	A	415	THR	0	0.050	-0.021	26.028	0.003	0.003	0.000	0.000	0.000	0.000
151	A	416	ALA	0	0.040	0.018	28.249	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.032	-0.031	29.931	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.027	-0.014	29.252	0.002	0.002	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.701	-0.843	26.710	0.047	0.047	0.000	0.000	0.000	0.000
155	A	420	ALA	0	-0.024	-0.015	29.509	0.003	0.003	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-1.039	-1.029	32.153	0.019	0.019	0.000	0.000	0.000	0.000
157	A	422	SER	0	0.009	-0.021	26.584	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.017	0.009	27.381	0.007	0.007	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.958	0.963	27.604	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.927	0.977	27.573	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.101	0.068	21.032	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.027	0.021	24.201	0.011	0.011	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.042	-0.022	26.152	0.009	0.009	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.010	0.002	21.732	0.004	0.004	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.023	0.010	19.959	0.007	0.007	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.042	-0.021	22.553	0.008	0.008	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.061	0.035	24.763	0.003	0.003	0.000	0.000	0.000	0.000
168	A	433	VAL	0	0.002	-0.007	18.535	0.000	0.000	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.040	-0.027	21.829	0.020	0.020	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.964	-0.980	22.837	0.098	0.098	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.025	-0.019	22.150	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.019	-0.007	19.017	0.001	0.001	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.026	0.014	22.042	0.003	0.003	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.027	0.018	24.318	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.034	-0.028	21.233	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.014	0.001	22.122	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.018	0.025	25.147	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.839	0.923	26.932	-0.099	-0.099	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.087	-0.048	25.787	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.017	0.014	27.814	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.011	0.016	26.898	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.031	-0.005	31.025	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.087	0.037	31.241	0.009	0.009	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.019	0.001	31.202	0.013	0.013	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.018	-0.014	28.969	0.015	0.015	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.013	0.006	27.361	0.014	0.014	0.000	0.000	0.000	0.000
187	A	452	SER	0	-0.001	0.004	26.535	0.009	0.009	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.007	-0.005	26.251	0.014	0.014	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.746	0.847	20.240	-0.246	-0.246	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.046	0.027	21.802	0.025	0.025	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.044	0.018	21.479	0.021	0.021	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.022	-0.028	20.759	0.021	0.021	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.017	0.000	16.935	0.037	0.037	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.011	0.001	16.541	0.046	0.046	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.040	-0.022	17.574	0.014	0.014	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.028	-0.008	14.047	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.031	0.017	12.710	0.074	0.074	0.000	0.000	0.000	0.000
198	A	463	SER	0	0.003	0.010	13.284	0.028	0.028	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.003	-0.013	12.988	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.005	0.004	7.692	0.035	0.035	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.950	0.971	8.846	-0.313	-0.313	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.065	-0.034	10.095	-0.088	-0.088	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.038	-0.009	6.580	-0.160	-0.160	0.000	0.000	0.000	0.000
204	A	469	SER	0	-0.011	-0.009	5.335	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	470	ASN	0	0.051	0.013	6.275	0.083	0.083	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.940	0.979	6.391	0.208	0.208	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.043	0.014	2.896	-2.120	-1.506	0.538	-0.538	-0.615	0.001
208	A	473	MET	0	0.012	0.012	3.244	-0.345	0.618	0.388	-0.027	-1.324	-0.004
209	A	474	GLU	-1	-0.951	-0.957	5.991	-0.974	-0.974	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.009	-0.011	2.111	-16.470	-13.966	5.356	-3.392	-4.468	-0.048
211	A	476	LEU	0	0.055	0.027	2.513	-4.210	-0.345	2.043	-1.492	-4.416	0.010
212	A	477	LEU	0	0.030	0.005	3.456	0.108	0.059	0.093	0.359	-0.403	0.002
213	A	478	ASN	0	-0.035	-0.028	5.996	0.072	0.072	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.008	-0.014	3.409	-0.151	0.485	0.031	-0.211	-0.457	0.001
215	A	480	LYS	1	1.000	1.018	6.100	-0.217	-0.217	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.064	-0.030	8.483	-0.099	-0.099	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.885	0.955	8.830	0.488	0.488	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.086	-0.046	10.963	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.001	0.008	8.265	-0.044	-0.044	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.052	-0.020	5.029	0.110	0.110	0.000	0.000	0.000	0.000
221	A	486	PRO	0	-0.040	-0.017	8.385	-0.076	-0.076	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.025	0.002	9.691	0.055	0.055	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.014	0.001	8.039	-0.214	-0.214	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.882	-0.942	11.280	-0.170	-0.170	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.041	0.019	10.832	0.056	0.056	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.001	-0.014	5.351	0.078	0.078	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.101	-0.059	9.309	0.266	0.266	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.976	-0.983	11.267	-0.026	-0.026	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.043	-0.021	10.287	0.011	0.011	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.997	-0.980	7.187	0.553	0.553	0.000	0.000	0.000	0.000
232	A	84	HOH	0	-0.013	-0.018	2.167	-1.977	-2.494	3.649	-1.422	-1.710	0.009

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Interactive mode: IFIE and PIEDA for fragment #231(A:201:397 )