FMO DATABASE

FMODB ID: ZP3LX

Calculation Name: 3UU7-B-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4,4'-propane-2,2-diyldiphenol

ligand 3-letter code: 2OH

PDB ID: 3UU7

Chain ID: B

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2017-02-24

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	BioStationViewer:StructureComplemation (agonist templeate: 1A52)
Water	A bridging water among Glu353, Arg394 and ligand are complementated by template structure (PDBID: 2YJA).
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandResidueName	2OH
LigandFragmentNumber	237
LigandCharge	2OH=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3113731.775916
FMO2-HF: Nuclear repulsion	3015864.321664
FMO2-HF: Total energy	-97867.454252
FMO2-MP2: Total energy	-98143.163694

3D Structure

Snapshot

Ligand structure

2OH

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.
-87.256	-53.416	38.376	-22.149	-50.069	0.062

Interactive mode: IFIE and PIEDA for fragment #237(B:1:2OH)

Summations of interaction energy for fragment #237(B:1:2OH)

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.
-87.256	-53.416	38.376	-22.149	-50.069	-0.062

Interaction energy analysis for fragmet #237(B:1:2OH)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : ******

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].	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	309	SER	1	0.880	30.822	-0.049	-0.049	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.089	26.282	0.001	0.001	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.065	30.109	0.008	0.008	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.077	27.752	0.000	0.000	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.824	26.424	0.158	0.158	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.009	26.184	-0.001	-0.001	0.000	0.000	0.000	0.000
7	B	315	MET	0	0.034	22.874	-0.017	-0.017	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.033	21.849	0.005	0.005	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.029	21.296	0.007	0.007	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.004	21.785	-0.012	-0.012	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.002	17.810	-0.022	-0.022	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.026	17.082	0.000	0.000	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.933	17.501	-0.032	-0.032	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.061	16.658	-0.046	-0.046	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.822	12.161	0.323	0.323	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.037	9.418	-0.063	-0.063	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.015	11.087	0.107	0.107	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.010	8.018	-0.197	-0.197	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.039	7.068	0.176	0.176	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.027	8.164	0.115	0.115	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.032	7.774	-0.365	-0.365	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.790	9.156	-0.600	-0.600	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.026	12.263	0.085	0.085	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.900	14.849	-0.063	-0.063	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.015	15.630	0.056	0.056	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.047	18.126	0.064	0.064	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.871	12.203	0.342	0.342	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.029	14.329	0.016	0.016	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.061	11.133	0.010	0.010	0.000	0.000	0.000	0.000
30	B	338	SER	0	-0.056	13.611	0.033	0.033	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.734	9.331	-0.448	-0.448	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.033	9.328	-0.027	-0.027	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.046	9.751	-0.044	-0.044	0.000	0.000	0.000	0.000
34	B	342	MET	0	-0.004	6.538	-0.153	-0.153	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.061	3.011	-0.997	0.294	0.129	-0.297	-1.123	0.002
36	B	344	GLY	0	0.039	5.077	-0.642	-0.514	-0.001	-0.002	-0.125	0.000
37	B	345	LEU	0	-0.052	7.096	-0.333	-0.333	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.032	1.851	-1.372	-2.055	5.613	-1.328	-3.602	0.005
39	B	347	THR	0	0.026	2.460	-7.329	-4.811	2.372	-1.366	-3.524	-0.018
40	B	348	ASN	0	0.041	3.311	-0.246	-0.491	0.013	0.455	-0.223	0.000
41	B	349	LEU	0	-0.051	3.057	-0.326	0.770	0.100	-0.202	-0.994	0.000
42	B	350	ALA	0	0.045	2.149	-1.539	-2.199	6.492	-1.892	-3.940	0.003
43	B	351	ASP	-1	-0.874	3.383	-0.490	-0.351	0.078	0.140	-0.357	0.000
44	B	352	ARG	1	0.854	6.958	2.351	2.351	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.780	2.328	-23.508	-17.814	2.566	-4.208	-4.053	-0.057
46	B	354	LEU	0	0.038	5.792	0.801	0.801	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.020	8.493	0.370	0.370	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.027	9.392	0.349	0.349	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.018	7.413	0.214	0.214	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.048	10.582	0.187	0.187	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.098	13.866	0.155	0.155	0.000	0.000	0.000	0.000
52	B	360	TRP	0	0.022	12.339	0.084	0.084	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.053	14.292	0.072	0.072	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.896	15.879	0.352	0.352	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.852	17.721	0.118	0.118	0.000	0.000	0.000	0.000
56	B	364	VAL	0	-0.006	16.344	0.044	0.044	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.033	19.356	-0.019	-0.019	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.019	22.973	0.022	0.022	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.046	17.394	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.030	21.920	-0.021	-0.021	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.939	23.894	-0.041	-0.041	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.046	21.954	0.005	0.005	0.000	0.000	0.000	0.000
63	B	371	THR	0	-0.015	25.223	-0.027	-0.027	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.019	20.913	0.001	0.001	0.000	0.000	0.000	0.000
65	B	373	HIS	0	0.018	21.109	-0.029	-0.029	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.834	20.838	-0.120	-0.120	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.103	19.165	-0.013	-0.013	0.000	0.000	0.000	0.000
68	B	376	VAL	0	-0.012	16.526	0.003	0.003	0.000	0.000	0.000	0.000
69	B	377	HIS	0	-0.003	15.848	-0.055	-0.055	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.071	15.856	0.009	0.009	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.003	12.247	0.064	0.064	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.887	11.458	-0.482	-0.482	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.130	11.356	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.050	11.287	0.063	0.063	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.036	3.097	-0.307	0.412	0.064	-0.115	-0.667	0.000
76	B	384	LEU	0	0.014	2.600	-0.914	0.368	0.599	-0.309	-1.571	-0.001
77	B	385	GLU	-1	-0.838	5.651	1.741	1.741	0.000	0.000	0.000	0.000
78	B	386	ILE	0	-0.029	7.488	0.422	0.422	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.007	3.055	-3.147	-0.062	1.156	-0.935	-3.306	0.009
80	B	388	MET	0	-0.032	3.217	0.781	2.266	0.063	-0.328	-1.220	-0.001
81	B	389	ILE	0	-0.007	4.110	0.023	0.108	0.000	-0.003	-0.082	0.000
82	B	390	GLY	0	0.029	6.051	-0.391	-0.391	0.000	0.000	0.000	0.000
83	B	391	LEU	0	0.005	2.515	-4.228	-1.716	0.966	-1.039	-2.439	0.011
84	B	392	VAL	0	-0.026	4.724	-1.470	-1.349	0.000	-0.015	-0.105	0.000
85	B	393	TRP	0	-0.008	7.828	-0.395	-0.395	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.821	2.545	-2.585	-1.559	0.154	-0.427	-0.753	0.004
87	B	395	SER	0	-0.060	7.464	-0.233	-0.233	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.062	10.034	-0.116	-0.116	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.954	13.160	0.694	0.694	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.058	12.707	-0.124	-0.124	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.030	14.004	0.168	0.168	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.048	14.299	-0.088	-0.088	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.899	11.814	-0.970	-0.970	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.044	5.767	0.050	0.050	0.000	0.000	0.000	0.000
95	B	403	LEU	0	-0.020	7.807	-0.219	-0.219	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.025	2.584	-4.838	-1.110	2.513	-1.343	-4.899	0.016
97	B	405	ALA	0	0.042	4.702	-1.961	-1.868	-0.001	-0.006	-0.086	0.000
98	B	406	PRO	0	-0.001	7.496	0.377	0.377	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.055	10.849	0.052	0.052	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.018	6.775	-0.096	-0.096	0.000	0.000	0.000	0.000
101	B	409	LEU	0	-0.001	8.846	0.359	0.359	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.020	6.543	-0.216	-0.216	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.833	10.240	1.356	1.356	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.918	9.784	-1.109	-1.109	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.060	10.422	0.000	0.000	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.084	9.934	-0.048	-0.048	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.034	6.821	0.003	0.003	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.908	7.734	-0.926	-0.926	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.104	10.211	-0.211	-0.211	0.000	0.000	0.000	0.000
110	B	418	VAL	0	-0.018	5.231	-0.197	-0.197	0.000	0.000	0.000	0.000
111	B	419	GLU	-1	-0.933	7.598	-0.217	-0.217	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.041	6.596	-0.635	-0.635	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.037	2.414	-3.922	-2.035	2.970	-1.296	-3.561	0.017
114	B	422	VAL	0	-0.016	4.497	1.617	1.691	-0.001	-0.008	-0.066	0.000
115	B	423	GLU	-1	-0.861	7.469	0.841	0.841	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.001	2.280	-1.673	-1.448	3.571	-1.069	-2.727	0.011
117	B	425	PHE	0	0.028	3.373	-0.711	-0.257	0.007	-0.056	-0.406	0.000
118	B	426	ASP	-1	-0.817	6.433	1.288	1.288	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.058	7.295	-0.406	-0.406	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.057	4.285	-0.651	-0.381	0.000	-0.019	-0.252	0.000
121	B	429	LEU	0	-0.017	8.579	-0.403	-0.403	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.031	11.083	-0.302	-0.302	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.022	10.112	-0.286	-0.286	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.009	10.239	-0.286	-0.286	0.000	0.000	0.000	0.000
125	B	433	SER	0	0.004	11.974	-0.259	-0.259	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.928	15.196	-0.899	-0.899	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.061	11.041	-0.145	-0.145	0.000	0.000	0.000	0.000
128	B	436	ARG	1	1.004	15.616	-0.893	-0.893	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.082	17.463	-0.108	-0.108	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.064	18.776	-0.058	-0.058	0.000	0.000	0.000	0.000
131	B	439	ASN	0	0.001	20.095	-0.037	-0.037	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.045	14.450	-0.054	-0.054	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.033	18.016	-0.014	-0.014	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.060	16.060	0.045	0.045	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.881	16.848	0.351	0.351	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.757	18.799	0.497	0.497	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.007	9.590	0.037	0.037	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.011	14.347	0.050	0.050	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.035	15.574	-0.054	-0.054	0.000	0.000	0.000	0.000
140	B	448	LEU	0	-0.007	14.572	-0.020	-0.020	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.841	9.882	-0.510	-0.510	0.000	0.000	0.000	0.000
142	B	450	SER	0	-0.013	13.354	-0.059	-0.059	0.000	0.000	0.000	0.000
143	B	451	ILE	0	0.024	16.276	-0.051	-0.051	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.026	11.038	-0.041	-0.041	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.034	14.421	-0.056	-0.056	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.011	15.309	-0.068	-0.068	0.000	0.000	0.000	0.000
147	B	455	ASN	0	0.029	17.736	-0.077	-0.077	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.070	13.809	-0.030	-0.030	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.091	16.507	-0.033	-0.033	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.011	17.840	-0.041	-0.041	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.045	21.190	-0.029	-0.029	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.015	18.550	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.044	21.281	-0.023	-0.023	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.061	23.945	0.020	0.020	0.000	0.000	0.000	0.000
155	B	463	SER	0	0.000	27.063	0.000	0.000	0.000	0.000	0.000	0.000
156	B	464	SER	0	-0.028	29.791	0.008	0.008	0.000	0.000	0.000	0.000
157	B	465	THR	0	0.005	32.095	0.002	0.002	0.000	0.000	0.000	0.000
158	B	466	LEU	0	0.046	33.251	0.004	0.004	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.956	30.579	0.085	0.085	0.000	0.000	0.000	0.000
160	B	468	SER	0	-0.049	28.740	0.005	0.005	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.031	29.576	0.008	0.008	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.925	31.301	-0.019	-0.019	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.769	27.028	-0.077	-0.077	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.825	25.492	0.015	0.015	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.868	27.477	0.056	0.056	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.031	26.108	0.022	0.022	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.042	22.136	0.015	0.015	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.003	24.822	0.036	0.036	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.908	26.686	-0.035	-0.035	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.040	23.287	0.012	0.012	0.000	0.000	0.000	0.000
171	B	479	LEU	0	-0.004	20.310	0.026	0.026	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.889	23.944	0.171	0.171	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.803	26.221	-0.101	-0.101	0.000	0.000	0.000	0.000
174	B	482	ILE	0	-0.018	20.108	0.008	0.008	0.000	0.000	0.000	0.000
175	B	483	THR	0	-0.022	23.698	0.039	0.039	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.923	24.981	0.171	0.171	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.099	23.692	-0.006	-0.006	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.025	19.985	0.008	0.008	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.011	24.067	0.008	0.008	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.045	27.402	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.024	22.204	-0.011	-0.011	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.028	23.053	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.004	27.349	-0.006	-0.006	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.894	27.901	-0.198	-0.198	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.032	27.075	-0.008	-0.008	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.012	29.214	0.004	0.004	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.045	27.124	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.022	31.331	-0.012	-0.012	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.078	32.238	0.014	0.014	0.000	0.000	0.000	0.000
190	B	498	GLN	0	-0.017	32.175	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	499	GLN	0	-0.002	29.632	0.015	0.015	0.000	0.000	0.000	0.000
192	B	500	GLN	0	0.005	28.117	0.025	0.025	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.092	27.216	0.010	0.010	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.056	27.152	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.762	21.034	-0.486	-0.486	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.033	22.686	0.046	0.046	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.018	22.376	0.030	0.030	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.044	21.568	0.061	0.061	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.010	17.778	0.070	0.070	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.043	17.432	0.077	0.077	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.030	18.327	0.022	0.022	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.049	13.487	0.026	0.026	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.043	13.603	0.149	0.149	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.032	14.203	0.014	0.014	0.000	0.000	0.000	0.000
205	B	513	HIS	0	0.006	13.741	0.022	0.022	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.014	8.759	0.152	0.152	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.926	10.040	-0.190	-0.190	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.075	11.490	-0.258	-0.258	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.010	7.761	-0.009	-0.009	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.075	7.031	0.155	0.155	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.028	7.143	-0.616	-0.616	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.909	7.043	-0.555	-0.555	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.017	3.430	-0.865	-0.371	0.026	-0.155	-0.364	0.001
214	B	522	MET	0	0.020	3.219	-5.301	-3.991	0.057	-0.596	-0.772	-0.006
215	B	523	GLU	-1	-0.926	5.832	-1.542	-1.542	0.000	0.000	0.000	0.000
216	B	524	HIS	0	-0.009	2.041	-18.068	-16.049	6.718	-3.907	-4.830	-0.055
217	B	525	LEU	0	0.028	2.757	-2.101	0.074	0.490	-0.516	-2.149	-0.003
218	B	526	TYR	0	0.068	4.248	1.076	1.197	0.001	-0.026	-0.095	0.000
219	B	527	SER	0	-0.046	6.900	0.538	0.538	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.025	5.068	0.798	0.798	0.000	0.000	0.000	0.000
221	B	529	LYS	1	0.980	7.968	1.685	1.685	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.084	10.014	0.327	0.327	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.818	10.771	0.881	0.881	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.033	12.531	0.084	0.084	0.000	0.000	0.000	0.000
225	B	533	VAL	0	-0.056	9.364	0.125	0.125	0.000	0.000	0.000	0.000
226	B	534	VAL	0	0.019	7.072	0.150	0.150	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.055	9.714	-0.153	-0.153	0.000	0.000	0.000	0.000
228	B	536	LEU	0	0.012	6.112	-0.155	-0.155	0.000	0.000	0.000	0.000
229	B	537	SER	0	-0.017	8.497	0.162	0.162	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.842	10.210	-0.990	-0.990	0.000	0.000	0.000	0.000
231	B	539	LEU	0	-0.005	9.486	0.023	0.023	0.000	0.000	0.000	0.000
232	B	540	LEU	0	-0.017	3.659	-0.530	-0.085	0.012	-0.076	-0.382	0.000
233	B	541	LEU	0	-0.089	7.561	-0.092	-0.092	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.972	9.706	-0.713	-0.713	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.077	7.772	0.133	0.133	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.967	6.572	-1.339	-1.339	0.000	0.000	0.000	0.000
238	B	51	HOH	0	-0.038	2.358	-0.336	0.616	1.649	-1.205	-1.396	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(B:1:2OH)