FMO DATABASE

FMODB ID: P29RX

Calculation Name: 1X7B-B-Xray11

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: B

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2017-06-23

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.2017021

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3050025.993798
FMO2-HF: Nuclear repulsion	2953525.238903
FMO2-HF: Total energy	-96500.754894
FMO2-MP2: Total energy	-96771.36662

3D Structure

Snapshot

Ligand structure

041

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.
-121.662	-112.542	98.112	-42.699	-64.531	0.084

Interactive mode: IFIE and PIEDA for fragment #235(B:202:041)

Summations of interaction energy for fragment #235(B:202:041)

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.
-121.662	-112.542	98.112	-42.699	-64.531	-0.084

Interaction energy analysis for fragmet #235(B:202:041)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.081 / q_NPA : -0.145

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	264	SER	1	0.871	0.924	29.245	-0.083	-0.083	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.189	0.071	26.428	-0.005	-0.005	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.893	-0.937	25.203	0.105	0.105	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.006	-0.008	25.241	0.004	0.004	0.000	0.000	0.000	0.000
5	B	268	LEU	0	0.011	0.040	21.991	-0.014	-0.014	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.028	0.001	20.518	0.002	0.002	0.000	0.000	0.000	0.000
7	B	270	LEU	0	-0.035	-0.026	20.417	0.004	0.004	0.000	0.000	0.000	0.000
8	B	271	THR	0	0.018	0.004	20.475	-0.019	-0.019	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.021	-0.018	16.726	-0.027	-0.027	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.051	-0.038	16.175	-0.002	-0.002	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.975	-0.976	16.654	-0.086	-0.086	0.000	0.000	0.000	0.000
12	B	275	ALA	0	-0.068	-0.036	15.965	-0.053	-0.053	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.787	-0.883	10.898	0.162	0.162	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.048	-0.004	8.469	-0.062	-0.062	0.000	0.000	0.000	0.000
15	B	278	PRO	0	-0.014	-0.003	10.446	0.092	0.092	0.000	0.000	0.000	0.000
16	B	279	HIS	0	-0.001	-0.022	7.907	-0.129	-0.129	0.000	0.000	0.000	0.000
17	B	280	VAL	0	0.018	0.017	5.901	0.375	0.375	0.000	0.000	0.000	0.000
18	B	281	LEU	0	-0.020	-0.011	7.856	0.041	0.041	0.000	0.000	0.000	0.000
19	B	282	ILE	0	-0.051	-0.036	6.413	-0.083	-0.083	0.000	0.000	0.000	0.000
20	B	283	SER	0	-0.004	0.001	9.672	0.086	0.086	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.833	0.919	11.599	-0.361	-0.361	0.000	0.000	0.000	0.000
22	B	285	PRO	0	-0.053	-0.008	11.924	-0.044	-0.044	0.000	0.000	0.000	0.000
23	B	286	SER	0	0.015	-0.011	14.861	0.019	0.019	0.000	0.000	0.000	0.000
24	B	287	ALA	0	-0.035	-0.006	18.525	0.009	0.009	0.000	0.000	0.000	0.000
25	B	288	PRO	0	0.009	-0.006	16.629	0.027	0.027	0.000	0.000	0.000	0.000
26	B	289	PHE	0	-0.009	-0.001	10.590	0.021	0.021	0.000	0.000	0.000	0.000
27	B	290	THR	0	0.008	0.012	13.449	-0.032	-0.032	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.790	-0.924	8.408	-0.450	-0.450	0.000	0.000	0.000	0.000
29	B	292	ALA	0	0.054	0.017	8.580	0.235	0.235	0.000	0.000	0.000	0.000
30	B	293	SER	0	-0.043	-0.006	9.705	0.189	0.189	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.043	0.029	6.994	0.036	0.036	0.000	0.000	0.000	0.000
32	B	295	MET	0	0.057	0.034	2.330	-1.775	-1.809	4.332	-1.011	-3.288	0.012
33	B	296	MET	0	-0.014	0.012	5.485	0.430	0.430	0.000	0.000	0.000	0.000
34	B	297	SER	0	-0.021	-0.031	7.427	-0.408	-0.408	0.000	0.000	0.000	0.000
35	B	298	LEU	0	-0.019	-0.002	2.786	-6.371	-1.899	1.588	-1.284	-4.775	0.015
36	B	299	THR	0	0.001	-0.008	2.793	-5.911	-3.451	0.304	-1.018	-1.745	-0.013
37	B	300	LYS	1	0.940	0.964	5.150	-1.012	-0.867	-0.001	-0.006	-0.138	0.000
38	B	301	LEU	0	-0.052	-0.008	2.218	-1.030	0.941	1.215	-0.869	-2.316	0.002
39	B	302	ALA	0	0.066	0.021	2.338	-3.773	-2.105	1.058	-0.921	-1.804	0.000
40	B	303	ASP	-1	-0.900	-0.948	3.532	0.187	0.336	0.037	0.030	-0.214	0.000
41	B	304	LYS	1	0.957	0.972	6.554	1.741	1.741	0.000	0.000	0.000	0.000
42	B	305	GLU	-1	-0.827	-0.895	1.515	-41.493	-56.975	35.806	-14.577	-5.747	-0.115
43	B	306	LEU	0	0.017	0.025	5.698	1.150	1.150	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.017	0.015	8.043	0.492	0.492	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.026	-0.022	8.086	0.472	0.472	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.035	0.005	7.812	0.334	0.334	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.031	0.017	9.672	0.279	0.279	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.044	-0.029	12.957	0.146	0.146	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.025	-0.017	11.501	0.110	0.110	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.072	0.032	13.502	0.091	0.091	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.892	0.943	15.153	0.188	0.188	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.939	0.976	15.871	0.267	0.267	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.003	0.017	15.060	0.030	0.030	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.026	-0.023	18.996	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	318	GLY	0	0.067	0.024	22.808	0.019	0.019	0.000	0.000	0.000	0.000
56	B	319	PHE	0	0.030	0.019	17.541	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	320	VAL	0	-0.027	-0.024	21.199	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-0.991	-0.992	22.981	0.028	0.028	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.047	-0.001	21.644	0.005	0.005	0.000	0.000	0.000	0.000
60	B	323	SER	0	-0.004	-0.006	25.345	-0.014	-0.014	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.031	0.004	22.218	0.008	0.008	0.000	0.000	0.000	0.000
62	B	325	PHE	0	0.045	0.011	22.389	0.002	0.002	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.708	-0.813	22.646	0.118	0.118	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.080	-0.034	19.452	0.007	0.007	0.000	0.000	0.000	0.000
65	B	328	VAL	0	0.012	0.002	18.063	0.011	0.011	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.906	0.981	17.831	-0.129	-0.129	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.075	-0.041	17.243	0.045	0.045	0.000	0.000	0.000	0.000
68	B	331	LEU	0	0.005	-0.014	12.460	0.069	0.069	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.842	-0.937	13.089	0.315	0.315	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.033	-0.014	13.239	0.105	0.105	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.081	-0.023	11.658	0.072	0.072	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.068	0.017	5.360	0.316	0.514	-0.001	-0.003	-0.194	0.000
73	B	336	MET	0	0.038	0.032	2.889	-3.362	-0.680	1.048	-0.724	-3.006	0.007
74	B	337	GLU	-1	-0.835	-0.936	5.255	1.743	1.817	-0.001	-0.003	-0.071	0.000
75	B	338	VAL	0	-0.057	-0.027	6.795	0.340	0.340	0.000	0.000	0.000	0.000
76	B	339	LEU	0	-0.013	-0.008	2.793	-3.215	-0.086	2.313	-1.425	-4.017	0.008
77	B	340	MET	0	-0.009	0.007	2.478	-0.343	3.701	3.419	-2.306	-5.157	0.015
78	B	341	MET	0	0.004	0.016	3.339	-0.938	-0.974	0.044	0.365	-0.373	0.002
79	B	342	GLY	0	-0.016	-0.010	5.525	-0.500	-0.500	0.000	0.000	0.000	0.000
80	B	343	LEU	0	-0.008	0.013	2.377	-3.851	-1.629	1.987	-1.449	-2.760	0.013
81	B	344	MET	0	-0.020	0.003	4.298	-2.107	-1.901	0.000	-0.027	-0.179	0.000
82	B	345	TRP	0	-0.021	-0.005	7.281	-0.581	-0.581	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.823	0.904	2.408	-6.495	-4.535	0.746	-1.046	-1.660	0.015
84	B	347	SER	0	-0.014	-0.022	7.441	-0.304	-0.304	0.000	0.000	0.000	0.000
85	B	348	ILE	0	-0.009	0.020	10.119	-0.184	-0.184	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.940	-0.963	12.713	0.445	0.445	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.034	-0.017	12.900	-0.108	-0.108	0.000	0.000	0.000	0.000
88	B	351	PRO	0	-0.002	-0.007	13.789	0.102	0.102	0.000	0.000	0.000	0.000
89	B	352	GLY	0	-0.020	-0.011	12.562	-0.060	-0.060	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.920	0.961	11.584	-0.545	-0.545	0.000	0.000	0.000	0.000
91	B	354	LEU	0	0.012	0.010	5.074	0.116	0.116	0.000	0.000	0.000	0.000
92	B	355	ILE	0	-0.004	-0.001	8.424	-0.152	-0.152	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.053	0.019	3.035	-3.487	0.229	1.034	-1.102	-3.648	0.014
94	B	357	ALA	0	0.022	0.008	4.534	-1.728	-1.614	-0.001	-0.013	-0.101	0.000
95	B	358	PRO	0	-0.015	-0.012	7.245	0.353	0.353	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.879	-0.945	10.957	0.036	0.036	0.000	0.000	0.000	0.000
97	B	360	LEU	0	-0.009	0.006	5.992	-0.042	-0.042	0.000	0.000	0.000	0.000
98	B	361	VAL	0	-0.008	-0.005	8.997	0.306	0.306	0.000	0.000	0.000	0.000
99	B	362	LEU	0	-0.020	-0.003	5.937	-0.132	-0.132	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.856	-0.944	9.662	0.572	0.572	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.825	0.907	8.699	-0.088	-0.088	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.889	-0.943	9.464	0.237	0.237	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.726	-0.880	10.123	0.428	0.428	0.000	0.000	0.000	0.000
104	B	367	GLY	0	-0.007	-0.007	7.481	0.041	0.041	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.894	0.919	8.201	-0.255	-0.255	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.121	-0.031	11.037	-0.091	-0.091	0.000	0.000	0.000	0.000
107	B	370	VAL	0	0.033	0.006	4.937	0.051	0.051	0.000	0.000	0.000	0.000
108	B	371	GLU	-1	-0.909	-0.946	7.542	-1.217	-1.217	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.013	0.002	6.874	-0.749	-0.749	0.000	0.000	0.000	0.000
110	B	373	ILE	0	-0.010	0.009	2.745	-3.316	-1.006	0.760	-0.739	-2.331	0.007
111	B	374	LEU	0	-0.017	0.004	4.520	0.575	0.718	-0.001	-0.008	-0.134	0.000
112	B	375	GLU	-1	-0.894	-0.943	6.780	-1.056	-1.056	0.000	0.000	0.000	0.000
113	B	376	ILE	0	0.008	-0.011	2.065	-0.108	-1.029	5.264	-0.945	-3.397	-0.002
114	B	377	PHE	0	0.004	-0.013	2.491	-0.955	0.269	1.401	-0.584	-2.041	0.003
115	B	378	ASP	-1	-0.785	-0.876	4.494	0.387	0.429	0.000	-0.012	-0.031	0.000
116	B	379	MET	0	-0.037	-0.003	6.305	0.204	0.204	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.031	0.016	2.620	-0.545	0.049	0.541	-0.226	-0.909	0.000
118	B	381	LEU	0	0.020	0.026	6.565	0.147	0.147	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.037	-0.007	9.227	-0.063	-0.063	0.000	0.000	0.000	0.000
120	B	383	THR	0	0.007	-0.011	9.886	-0.099	-0.099	0.000	0.000	0.000	0.000
121	B	384	THR	0	-0.008	-0.018	9.407	0.047	0.047	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.020	-0.015	11.565	-0.125	-0.125	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.897	0.983	14.632	-0.515	-0.515	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.043	-0.005	10.931	-0.094	-0.094	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.869	0.926	14.045	-0.802	-0.802	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.957	-0.981	16.715	0.297	0.297	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.052	-0.017	17.580	-0.059	-0.059	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.906	0.959	18.893	-0.333	-0.333	0.000	0.000	0.000	0.000
129	B	392	LEU	0	-0.020	0.003	13.168	-0.042	-0.042	0.000	0.000	0.000	0.000
130	B	393	GLN	0	-0.033	-0.021	17.237	-0.032	-0.032	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.088	0.038	14.130	0.090	0.090	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.947	0.959	16.318	-0.169	-0.169	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.759	-0.862	17.622	0.382	0.382	0.000	0.000	0.000	0.000
134	B	397	TYR	0	0.030	0.016	9.173	0.097	0.097	0.000	0.000	0.000	0.000
135	B	398	LEU	0	-0.029	0.000	13.470	0.054	0.054	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.032	0.001	15.078	-0.038	-0.038	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.050	0.009	13.013	-0.018	-0.018	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.823	0.906	8.766	-0.470	-0.470	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.024	0.008	12.154	-0.024	-0.024	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.058	-0.027	15.045	-0.033	-0.033	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.025	-0.005	10.084	-0.036	-0.036	0.000	0.000	0.000	0.000
142	B	405	LEU	0	0.003	-0.007	13.414	-0.028	-0.028	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.031	-0.025	14.505	-0.043	-0.043	0.000	0.000	0.000	0.000
144	B	407	ASN	0	-0.001	0.002	17.126	-0.079	-0.079	0.000	0.000	0.000	0.000
145	B	408	SER	0	-0.035	0.007	15.007	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	409	SER	0	0.004	0.007	17.155	-0.029	-0.029	0.000	0.000	0.000	0.000
147	B	410	MET	0	-0.068	-0.039	16.756	-0.015	-0.015	0.000	0.000	0.000	0.000
148	B	411	TYR	0	0.008	-0.017	19.659	-0.014	-0.014	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.038	0.039	19.393	-0.023	-0.023	0.000	0.000	0.000	0.000
150	B	413	LEU	0	-0.004	-0.002	22.722	0.001	0.001	0.000	0.000	0.000	0.000
151	B	414	VAL	0	0.003	0.014	24.436	0.004	0.004	0.000	0.000	0.000	0.000
152	B	415	THR	0	-0.021	-0.048	25.991	-0.014	-0.014	0.000	0.000	0.000	0.000
153	B	416	ALA	0	0.015	0.002	28.307	0.004	0.004	0.000	0.000	0.000	0.000
154	B	417	THR	0	-0.025	0.002	30.223	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	418	GLN	0	-0.014	-0.019	32.579	0.000	0.000	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.836	-0.900	33.614	0.058	0.058	0.000	0.000	0.000	0.000
157	B	420	ALA	0	0.018	0.011	34.151	0.003	0.003	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.873	-0.943	32.607	0.063	0.063	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.045	-0.038	26.699	0.002	0.002	0.000	0.000	0.000	0.000
160	B	423	SER	0	0.026	0.010	27.205	0.012	0.012	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.820	0.872	27.785	-0.058	-0.058	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.932	0.977	27.153	-0.046	-0.046	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.033	0.017	21.168	0.002	0.002	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.013	0.015	24.162	0.017	0.017	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.010	-0.006	25.970	0.016	0.016	0.000	0.000	0.000	0.000
166	B	429	LEU	0	0.020	0.013	22.668	0.003	0.003	0.000	0.000	0.000	0.000
167	B	430	LEU	0	0.000	0.008	20.011	0.013	0.013	0.000	0.000	0.000	0.000
168	B	431	ASN	0	0.015	-0.002	22.743	0.029	0.029	0.000	0.000	0.000	0.000
169	B	432	ALA	0	0.026	0.031	24.858	0.004	0.004	0.000	0.000	0.000	0.000
170	B	433	VAL	0	-0.001	-0.006	18.594	0.000	0.000	0.000	0.000	0.000	0.000
171	B	434	THR	0	-0.013	-0.006	21.915	0.029	0.029	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.905	-0.963	23.009	0.151	0.151	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.102	-0.042	22.532	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	437	LEU	0	0.003	-0.002	19.023	0.003	0.003	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.016	0.002	22.180	0.004	0.004	0.000	0.000	0.000	0.000
176	B	439	TRP	0	0.007	-0.002	25.084	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.033	-0.029	21.339	-0.010	-0.010	0.000	0.000	0.000	0.000
178	B	441	ILE	0	0.013	0.014	21.866	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	442	ALA	0	0.026	0.060	25.026	-0.008	-0.008	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.839	0.932	25.959	-0.179	-0.179	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.091	-0.078	25.763	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	445	GLY	0	-0.004	-0.002	27.780	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.023	0.014	27.019	-0.009	-0.009	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.049	0.010	31.158	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.070	0.019	31.680	0.013	0.013	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.040	0.004	31.544	0.011	0.011	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.054	0.020	29.136	0.007	0.007	0.000	0.000	0.000	0.000
188	B	451	GLN	0	-0.042	-0.012	27.429	0.022	0.022	0.000	0.000	0.000	0.000
189	B	452	SER	0	0.005	0.004	26.466	0.017	0.017	0.000	0.000	0.000	0.000
190	B	453	MET	0	-0.005	-0.004	26.403	0.017	0.017	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.785	0.875	20.311	-0.339	-0.339	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.035	0.018	21.899	0.039	0.039	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.023	0.008	21.527	0.033	0.033	0.000	0.000	0.000	0.000
194	B	457	ASN	0	-0.026	-0.028	21.095	0.021	0.021	0.000	0.000	0.000	0.000
195	B	458	LEU	0	-0.008	0.000	16.989	0.049	0.049	0.000	0.000	0.000	0.000
196	B	459	LEU	0	0.024	0.007	16.688	0.073	0.073	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.043	-0.011	17.540	0.020	0.020	0.000	0.000	0.000	0.000
198	B	461	LEU	0	0.000	0.000	14.165	-0.018	-0.018	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.010	0.006	12.747	0.122	0.122	0.000	0.000	0.000	0.000
200	B	463	SER	0	-0.007	0.004	13.388	0.060	0.060	0.000	0.000	0.000	0.000
201	B	464	HIS	0	0.017	0.004	12.147	-0.018	-0.018	0.000	0.000	0.000	0.000
202	B	465	VAL	0	0.001	0.009	7.821	0.065	0.065	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.930	0.964	8.956	-0.446	-0.446	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.051	-0.017	10.076	0.018	0.018	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.046	0.002	5.605	-0.270	-0.270	0.000	0.000	0.000	0.000
206	B	469	SER	0	0.011	-0.001	5.283	0.303	0.303	0.000	0.000	0.000	0.000
207	B	470	ASN	0	0.004	-0.005	7.185	0.200	0.200	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.930	0.959	5.346	0.983	0.983	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.026	0.015	2.916	-2.654	-1.754	0.287	-0.463	-0.724	0.002
210	B	473	MET	0	0.010	0.005	3.807	-1.314	-0.241	0.109	-0.135	-1.047	-0.001
211	B	474	GLU	-1	-0.969	-0.972	6.163	-2.216	-2.216	0.000	0.000	0.000	0.000
212	B	475	HIS	0	0.085	0.068	1.642	-27.205	-40.380	31.645	-11.289	-7.181	-0.075
213	B	476	LEU	0	0.031	0.015	2.297	-4.813	-1.227	2.963	-1.942	-4.607	0.004
214	B	477	LEU	0	0.012	0.009	3.254	0.622	-0.270	0.189	1.199	-0.496	0.003
215	B	478	ASN	0	-0.012	-0.012	5.651	0.091	0.091	0.000	0.000	0.000	0.000
216	B	479	MET	0	0.042	0.016	3.227	0.392	0.970	0.027	-0.166	-0.440	0.000
217	B	480	LYS	1	0.947	0.997	5.856	-0.054	-0.054	0.000	0.000	0.000	0.000
218	B	481	CYS	0	-0.067	-0.034	8.105	-0.048	-0.048	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.860	0.933	8.698	1.004	1.004	0.000	0.000	0.000	0.000
220	B	483	ASN	0	-0.061	-0.024	10.539	0.074	0.074	0.000	0.000	0.000	0.000
221	B	484	VAL	0	0.003	0.010	7.463	0.038	0.038	0.000	0.000	0.000	0.000
222	B	485	VAL	0	-0.033	-0.030	5.563	0.121	0.121	0.000	0.000	0.000	0.000
223	B	486	PRO	0	-0.053	-0.006	9.018	0.000	0.000	0.000	0.000	0.000	0.000
224	B	487	VAL	0	0.025	0.002	6.400	0.157	0.157	0.000	0.000	0.000	0.000
225	B	488	TYR	0	-0.019	-0.040	9.028	-0.095	-0.095	0.000	0.000	0.000	0.000
226	B	489	ASP	-1	-0.877	-0.937	11.446	-0.021	-0.021	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.070	0.034	10.468	0.061	0.061	0.000	0.000	0.000	0.000
228	B	491	LEU	0	0.016	0.012	5.308	0.235	0.235	0.000	0.000	0.000	0.000
229	B	492	LEU	0	-0.080	-0.032	9.073	0.283	0.283	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.943	-0.976	10.718	0.068	0.068	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.027	-0.002	10.026	-0.039	-0.039	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.100	-0.057	6.745	0.116	0.116	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.114	-0.064	9.617	-0.110	-0.110	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.934	-0.932	13.125	0.178	0.178	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(B:202:041)