FMO DATABASE

FMODB ID: YQ812

Calculation Name: 4ZI1-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1h-inden-5-ol

ligand 3-letter code: KB0

PDB ID: 4ZI1

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	-2977811.668668
FMO2-HF: Nuclear repulsion	2882497.541139
FMO2-HF: Total energy	-95314.127529
FMO2-MP2: Total energy	-95579.927397

3D Structure

Snapshot

Ligand structure

KB0

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.
-110.1306	-96.6279	101.2947	-35.5758	-79.2216	0.0734

Interactive mode: IFIE and PIEDA for fragment #231(A:601:KB0 )

Summations of interaction energy for fragment #231(A:601:KB0 )

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.
-110.129	-96.627	101.295	-35.574	-79.224	-0.064

Interaction energy analysis for fragmet #231(A:601:KB0 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.115

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	-0.091	-0.046	26.654	-0.011	-0.011	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.130	0.041	25.964	0.008	0.008	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.022	0.021	21.985	-0.006	-0.006	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.012	0.000	20.912	0.003	0.003	0.000	0.000	0.000	0.000
5	A	270	LEU	0	0.001	-0.003	20.712	0.009	0.009	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.039	0.025	21.180	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.025	-0.015	17.198	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.038	-0.025	16.817	0.003	0.003	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.963	-0.984	17.159	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.060	-0.023	16.325	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.845	-0.920	11.330	0.251	0.251	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.037	0.003	9.051	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.023	-0.002	11.067	0.093	0.093	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.030	-0.007	8.859	-0.274	-0.274	0.000	0.000	0.000	0.000
15	A	280	VAL	0	-0.006	0.008	6.144	0.135	0.135	0.000	0.000	0.000	0.000
16	A	281	LEU	0	-0.034	-0.028	7.997	0.055	0.055	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.044	-0.011	7.100	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	283	SER	0	0.052	0.012	10.285	0.077	0.077	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.836	0.932	12.165	-0.482	-0.482	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.020	-0.004	12.053	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	286	SER	0	0.002	0.002	15.005	0.038	0.038	0.000	0.000	0.000	0.000
22	A	287	ALA	0	-0.039	-0.012	17.529	0.018	0.018	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.038	0.015	16.429	0.019	0.019	0.000	0.000	0.000	0.000
24	A	289	PHE	0	-0.019	-0.007	10.199	0.010	0.010	0.000	0.000	0.000	0.000
25	A	290	THR	0	-0.006	-0.003	12.577	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.777	-0.912	8.618	-0.134	-0.134	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.048	0.013	9.007	0.158	0.158	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.015	0.000	9.159	0.004	0.004	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.009	0.011	6.726	0.003	0.003	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.052	0.028	2.730	-2.326	-0.393	0.480	-0.502	-1.912	0.005
31	A	296	MET	0	-0.001	0.013	4.194	-0.853	-0.604	0.000	-0.041	-0.208	0.000
32	A	297	SER	0	-0.027	-0.037	5.775	-0.370	-0.370	0.000	0.000	0.000	0.000
33	A	298	LEU	0	-0.003	0.005	2.195	-4.221	-1.469	3.168	-1.391	-4.529	0.009
34	A	299	THR	0	-0.013	-0.005	2.180	-3.540	-2.254	6.469	-2.946	-4.809	0.001
35	A	300	LYS	1	0.955	0.989	2.786	3.061	0.366	0.186	3.057	-0.547	0.000
36	A	301	LEU	0	-0.064	-0.035	2.682	-0.655	0.898	0.634	-0.488	-1.699	0.003
37	A	302	ALA	0	0.042	0.012	2.444	-2.313	-2.261	5.826	-1.726	-4.151	0.005
38	A	303	ASP	-1	-0.866	-0.928	3.931	-1.833	-1.437	0.005	-0.105	-0.297	0.000
39	A	304	LYS	1	0.942	0.956	5.873	1.655	1.655	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.824	-0.909	1.666	-32.673	-36.874	17.832	-8.403	-5.228	-0.096
41	A	306	LEU	0	0.020	0.019	3.771	0.549	0.831	0.001	-0.026	-0.256	0.000
42	A	307	VAL	0	0.003	0.009	7.490	0.426	0.426	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.024	-0.024	8.324	0.329	0.329	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.044	-0.002	7.160	0.261	0.261	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.061	0.033	10.137	0.200	0.200	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.058	-0.038	13.259	0.111	0.111	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.029	-0.012	12.017	0.087	0.087	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.055	0.022	13.855	0.058	0.058	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.925	0.961	15.567	0.261	0.261	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.918	0.969	16.304	0.221	0.221	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.002	0.017	15.603	0.029	0.029	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.033	-0.031	19.722	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.045	0.009	23.526	0.015	0.015	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.017	0.014	16.573	0.001	0.001	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.022	-0.026	21.164	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.915	-0.947	23.025	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.113	-0.035	20.935	0.009	0.009	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.054	0.017	23.845	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.038	0.007	19.750	0.002	0.002	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.018	-0.002	19.748	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.823	-0.916	19.306	0.018	0.018	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.070	-0.042	18.009	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.024	0.013	14.691	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.950	0.983	14.187	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.036	-0.006	14.660	0.034	0.034	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.008	-0.015	11.256	0.057	0.057	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.889	-0.945	10.069	-0.124	-0.124	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.088	-0.030	10.173	0.098	0.098	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.055	-0.013	10.739	0.107	0.107	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.071	0.023	2.101	-1.463	-0.688	2.030	-0.665	-2.140	-0.005
71	A	336	MET	0	0.039	0.038	2.340	-3.849	-0.937	3.599	-1.204	-5.307	0.008
72	A	337	GLU	-1	-0.883	-0.971	5.187	1.326	1.481	-0.001	-0.001	-0.153	0.000
73	A	338	VAL	0	-0.017	-0.011	6.894	0.136	0.136	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.024	0.002	2.791	-3.605	-0.128	2.574	-1.359	-4.691	0.009
75	A	340	MET	0	-0.038	-0.018	2.440	-2.629	0.754	2.563	-1.284	-4.662	-0.010
76	A	341	MET	0	0.018	0.022	3.544	-0.162	-0.083	0.004	0.121	-0.204	0.000
77	A	342	GLY	0	0.001	0.000	5.345	-0.338	-0.338	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.025	-0.009	2.244	-2.661	-0.985	2.287	-1.052	-2.912	0.009
79	A	344	MET	0	-0.033	-0.007	4.186	-0.999	-0.799	0.001	-0.052	-0.149	0.000
80	A	345	TRP	0	0.003	0.001	7.163	-0.285	-0.285	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.833	0.913	2.393	-9.080	-7.101	0.952	-1.205	-1.726	0.017
82	A	347	SER	0	-0.001	-0.015	7.288	-0.146	-0.146	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.037	0.002	9.816	-0.135	-0.135	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.894	-0.940	12.400	0.411	0.411	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.062	-0.038	12.931	-0.085	-0.085	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.008	-0.016	13.565	0.095	0.095	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.010	-0.003	13.249	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.948	0.986	11.749	-0.562	-0.562	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.026	0.016	5.163	0.061	0.061	0.000	0.000	0.000	0.000
90	A	355	ILE	0	-0.027	-0.002	8.285	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.020	0.004	2.591	-4.198	-0.767	2.716	-1.134	-5.013	0.016
92	A	357	ALA	0	0.019	-0.003	4.581	-1.450	-1.341	-0.001	-0.007	-0.101	0.000
93	A	358	PRO	0	-0.036	-0.009	7.232	0.254	0.254	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.880	-0.943	10.772	0.111	0.111	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.058	-0.024	6.806	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.025	-0.020	8.946	0.298	0.298	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.033	-0.008	6.652	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.888	-0.951	10.243	0.640	0.640	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.815	0.883	9.432	-0.262	-0.262	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.865	-0.960	9.748	0.286	0.286	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.798	-0.896	10.204	0.552	0.552	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.032	0.008	7.518	0.071	0.071	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.866	0.925	8.250	-0.373	-0.373	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.078	-0.022	10.552	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.014	-0.006	5.347	0.010	0.010	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.937	-0.950	7.758	-0.800	-0.800	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.024	0.002	6.679	-0.474	-0.474	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.010	0.011	2.411	-3.051	-1.130	2.033	-0.731	-3.224	0.006
109	A	374	LEU	0	-0.036	-0.015	4.203	0.384	0.612	0.000	-0.033	-0.195	0.000
110	A	375	GLU	-1	-0.895	-0.951	6.600	-0.493	-0.493	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.032	0.012	2.308	-0.607	-0.404	3.142	-0.585	-2.760	-0.003
112	A	377	PHE	0	0.019	0.002	2.720	-0.526	0.568	0.209	-0.178	-1.126	0.001
113	A	378	ASP	-1	-0.774	-0.859	5.142	0.435	0.468	-0.001	-0.003	-0.030	0.000
114	A	379	MET	0	-0.052	-0.014	6.325	0.113	0.113	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.001	-0.018	2.886	-0.835	0.014	0.193	-0.162	-0.880	0.001
116	A	381	LEU	0	0.023	0.014	7.099	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.004	0.013	10.014	-0.084	-0.084	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.019	-0.026	10.296	-0.094	-0.094	0.000	0.000	0.000	0.000
119	A	384	THR	0	0.032	0.027	9.105	0.017	0.017	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.042	-0.034	11.411	-0.094	-0.094	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.911	0.958	12.513	-0.529	-0.529	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.040	0.013	11.178	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.914	0.964	14.169	-0.637	-0.637	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.947	-0.968	16.501	0.289	0.289	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.049	-0.021	17.773	-0.044	-0.044	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.933	0.973	18.875	-0.296	-0.296	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.015	0.013	13.123	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.019	-0.016	16.976	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.046	0.016	13.940	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.971	0.965	16.204	-0.150	-0.150	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.743	-0.856	17.789	0.307	0.307	0.000	0.000	0.000	0.000
132	A	397	TYR	0	0.019	0.006	9.101	0.086	0.086	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.036	0.003	13.511	0.032	0.032	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.030	-0.007	15.222	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.054	0.016	12.718	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.848	0.931	9.098	-0.453	-0.453	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.013	0.000	12.306	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.054	-0.024	15.281	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.014	0.005	10.173	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.014	0.006	13.640	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.021	-0.022	14.637	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.078	-0.047	17.426	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	408	SER	0	0.009	-0.008	14.921	0.000	0.000	0.000	0.000	0.000	0.000
144	A	409	SER	0	-0.016	0.025	16.914	0.000	0.000	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.006	0.012	18.733	0.012	0.012	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.024	-0.006	20.296	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.004	0.001	24.013	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	413	LEU	0	-0.008	0.002	26.471	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	414	VAL	0	-0.005	-0.009	28.021	0.001	0.001	0.000	0.000	0.000	0.000
150	A	415	THR	0	0.006	0.017	24.597	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	416	ALA	0	0.005	-0.002	27.571	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.029	-0.002	25.234	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.017	0.000	28.549	0.006	0.006	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.905	-0.957	27.017	0.000	0.000	0.000	0.000	0.000	0.000
155	A	420	ALA	0	0.049	-0.005	29.897	0.006	0.006	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.927	-0.980	30.599	0.008	0.008	0.000	0.000	0.000	0.000
157	A	422	SER	0	0.021	0.007	24.471	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.041	0.029	26.064	0.004	0.004	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.884	0.962	27.136	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.949	0.967	26.736	0.009	0.009	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.044	0.034	20.926	0.003	0.003	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.012	0.003	24.361	0.015	0.015	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.014	-0.005	26.463	0.009	0.009	0.000	0.000	0.000	0.000
164	A	429	LEU	0	-0.025	-0.012	22.563	0.005	0.005	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.008	0.014	19.933	0.012	0.012	0.000	0.000	0.000	0.000
166	A	431	ASN	0	0.002	0.003	22.669	0.020	0.020	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.003	0.004	24.698	0.005	0.005	0.000	0.000	0.000	0.000
168	A	433	VAL	0	0.006	-0.006	18.487	0.003	0.003	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.023	-0.010	21.617	0.025	0.025	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.915	-0.964	22.866	0.118	0.118	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.032	-0.008	22.150	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.014	-0.003	18.953	0.005	0.005	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.002	0.004	22.067	0.004	0.004	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.016	0.007	25.356	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.051	-0.041	21.178	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	441	ILE	0	0.000	-0.004	21.940	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.029	0.021	25.103	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.874	0.954	24.628	-0.165	-0.165	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.081	-0.040	26.247	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.025	0.011	28.253	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.043	0.001	27.256	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.045	0.015	31.418	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.121	0.031	31.607	0.008	0.008	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.015	0.007	31.366	0.001	0.001	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.005	0.004	29.213	0.003	0.003	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.038	-0.013	27.423	0.016	0.016	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.017	0.012	26.424	0.012	0.012	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.016	-0.008	26.292	0.009	0.009	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.744	0.856	20.102	-0.286	-0.286	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.038	0.014	21.710	0.027	0.027	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.008	0.006	21.511	0.020	0.020	0.000	0.000	0.000	0.000
192	A	457	ASN	0	0.004	-0.004	21.037	0.012	0.012	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.025	-0.014	16.968	0.034	0.034	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.023	0.004	16.768	0.043	0.043	0.000	0.000	0.000	0.000
195	A	460	MET	0	0.003	0.006	17.722	0.011	0.011	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.008	-0.012	14.340	0.008	0.008	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.037	0.027	12.656	0.063	0.063	0.000	0.000	0.000	0.000
198	A	463	SER	0	-0.035	-0.003	13.234	0.037	0.037	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.036	-0.033	11.918	0.005	0.005	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.019	0.009	7.992	0.046	0.046	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.981	1.012	8.709	-0.376	-0.376	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.074	-0.036	9.714	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.043	0.016	5.235	-0.088	-0.088	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.033	-0.001	4.991	-0.008	0.100	-0.001	-0.009	-0.099	0.000
205	A	470	ASN	0	-0.016	-0.010	6.526	0.254	0.254	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.914	0.957	5.915	0.064	0.064	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.031	0.021	3.053	-2.179	-1.053	0.382	-0.588	-0.920	0.004
208	A	473	MET	0	0.015	0.006	3.602	-0.594	0.671	0.141	-0.220	-1.185	-0.001
209	A	474	GLU	-1	-0.940	-0.956	6.008	-0.612	-0.612	0.000	0.000	0.000	0.000
210	A	475	HIS	0	0.008	0.030	1.643	-18.746	-36.880	35.275	-10.364	-6.777	-0.056
211	A	476	LEU	0	0.037	0.018	2.398	-4.656	-0.069	3.994	-1.804	-6.778	0.011
212	A	477	LEU	0	0.024	0.006	3.233	-0.619	-1.250	0.292	0.969	-0.630	0.004
213	A	478	ASN	0	-0.028	-0.020	5.900	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	479	MET	0	0.011	0.009	3.732	-0.088	0.275	0.004	-0.052	-0.314	0.000
215	A	480	LYS	1	0.969	1.004	6.289	-0.110	-0.110	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.060	-0.024	8.611	-0.151	-0.151	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.884	0.953	9.188	0.542	0.542	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.057	-0.047	11.318	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	484	VAL	0	0.026	0.037	8.289	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.043	-0.032	5.217	0.016	0.016	0.000	0.000	0.000	0.000
221	A	486	PRO	0	-0.050	0.000	8.088	0.055	0.055	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.005	-0.013	5.318	-0.104	-0.104	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.008	-0.026	7.106	0.170	0.170	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.900	-0.957	7.600	-0.836	-0.836	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.043	0.029	8.350	0.063	0.063	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.001	0.002	2.203	-1.319	-1.669	3.928	-0.739	-2.838	-0.007
227	A	492	LEU	0	-0.100	-0.066	5.646	0.306	0.306	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.973	-0.967	7.984	-0.276	-0.276	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.039	-0.024	6.761	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.955	-0.962	5.727	0.479	0.479	0.000	0.000	0.000	0.000
232	A	721	HOH	0	0.015	0.013	2.833	-3.396	-2.339	0.379	-0.662	-0.774	0.005

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Interactive mode: IFIE and PIEDA for fragment #231(A:601:KB0 )