FMO DATABASE

FMODB ID: XV61X

Calculation Name: 1L2J-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: (r,r)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol

ligand 3-letter code: ETC

PDB ID: 1L2J

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	-3042229.372215
FMO2-HF: Nuclear repulsion	2945684.340649
FMO2-HF: Total energy	-96545.031566
FMO2-MP2: Total energy	-96816.118846

3D Structure

Snapshot

Ligand structure

ETC

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.
-81.796	-62.779	79.264	-30.783	-67.500	0.091

Interactive mode: IFIE and PIEDA for fragment #235(B:800:ETC)

Summations of interaction energy for fragment #235(B:800:ETC)

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.
-81.796	-62.779	79.264	-30.783	-67.5	-0.091

Interaction energy analysis for fragmet #235(B:800:ETC)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.090 / q_NPA : -0.086

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	0.843	0.919	28.126	0.112	0.112	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.135	0.060	26.645	-0.016	-0.016	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.857	-0.929	25.909	-0.087	-0.087	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.027	0.008	26.275	-0.020	-0.020	0.000	0.000	0.000	0.000
5	B	268	LEU	0	0.012	0.034	22.250	-0.019	-0.019	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.011	-0.014	21.496	-0.020	-0.020	0.000	0.000	0.000	0.000
7	B	270	LEU	0	-0.016	0.000	21.231	-0.008	-0.008	0.000	0.000	0.000	0.000
8	B	271	THR	0	0.033	-0.010	20.815	-0.020	-0.020	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.030	-0.025	16.992	-0.041	-0.041	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.081	-0.046	16.839	-0.035	-0.035	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.941	-0.956	17.655	-0.282	-0.282	0.000	0.000	0.000	0.000
12	B	275	ALA	0	-0.044	-0.018	16.687	-0.044	-0.044	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.912	-0.965	11.527	-0.744	-0.744	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.031	0.006	9.662	0.045	0.045	0.000	0.000	0.000	0.000
15	B	278	PRO	0	0.002	-0.017	11.074	0.010	0.010	0.000	0.000	0.000	0.000
16	B	279	HIS	0	-0.055	-0.030	7.621	-0.110	-0.110	0.000	0.000	0.000	0.000
17	B	280	VAL	0	-0.003	0.003	5.796	0.348	0.348	0.000	0.000	0.000	0.000
18	B	281	LEU	0	0.007	0.016	7.542	0.114	0.114	0.000	0.000	0.000	0.000
19	B	282	ILE	0	-0.034	-0.032	6.369	-0.255	-0.255	0.000	0.000	0.000	0.000
20	B	283	SER	0	0.014	-0.009	10.744	0.152	0.152	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.762	0.900	10.512	-0.151	-0.151	0.000	0.000	0.000	0.000
22	B	285	PRO	0	0.058	0.024	15.427	0.068	0.068	0.000	0.000	0.000	0.000
23	B	286	SER	0	0.059	0.018	17.824	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	287	ALA	0	0.030	0.048	17.771	0.026	0.026	0.000	0.000	0.000	0.000
25	B	288	PRO	0	-0.007	-0.018	15.656	0.002	0.002	0.000	0.000	0.000	0.000
26	B	289	PHE	0	-0.027	-0.014	13.482	-0.044	-0.044	0.000	0.000	0.000	0.000
27	B	290	THR	0	0.009	0.002	12.708	0.088	0.088	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.901	-0.970	13.333	-0.024	-0.024	0.000	0.000	0.000	0.000
29	B	292	ALA	0	-0.041	-0.017	10.005	-0.044	-0.044	0.000	0.000	0.000	0.000
30	B	293	SER	0	0.016	0.025	8.694	-0.021	-0.021	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.031	0.028	6.542	0.115	0.115	0.000	0.000	0.000	0.000
32	B	295	MET	0	0.060	0.032	3.208	-1.069	0.276	0.244	-0.249	-1.340	0.000
33	B	296	MET	0	0.016	0.037	3.442	-1.312	-0.656	0.033	-0.282	-0.407	-0.002
34	B	297	SER	0	0.013	-0.022	5.799	-0.492	-0.492	0.000	0.000	0.000	0.000
35	B	298	LEU	0	-0.005	0.001	2.040	-1.887	-1.936	5.322	-1.202	-4.071	0.004
36	B	299	THR	0	0.027	0.007	2.249	-6.093	-3.617	3.079	-2.006	-3.550	-0.011
37	B	300	LYS	1	0.923	0.969	2.908	2.724	1.013	0.079	1.979	-0.348	-0.001
38	B	301	LEU	0	-0.056	-0.033	2.700	-0.838	0.665	0.311	-0.387	-1.428	0.002
39	B	302	ALA	0	0.035	0.002	2.088	-2.971	-1.328	2.643	-1.256	-3.030	-0.002
40	B	303	ASP	-1	-0.865	-0.931	3.523	-1.591	-1.442	0.059	0.103	-0.311	0.000
41	B	304	LYS	1	0.892	0.938	6.671	2.189	2.189	0.000	0.000	0.000	0.000
42	B	305	GLU	-1	-0.829	-0.905	1.568	-35.312	-42.962	23.228	-10.537	-5.040	-0.101
43	B	306	LEU	0	0.023	0.018	5.837	0.914	0.914	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.061	0.036	8.086	0.483	0.483	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.039	-0.028	8.441	0.446	0.446	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.026	0.002	8.264	0.313	0.313	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.078	0.046	10.133	0.288	0.288	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.059	-0.024	13.280	0.205	0.205	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.023	-0.017	12.088	0.113	0.113	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.013	-0.001	13.937	0.113	0.113	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.948	0.973	15.693	0.753	0.753	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.899	0.960	15.803	0.704	0.704	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.008	0.006	16.139	0.058	0.058	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.037	-0.039	19.874	0.008	0.008	0.000	0.000	0.000	0.000
55	B	318	GLY	0	0.048	0.013	23.660	0.018	0.018	0.000	0.000	0.000	0.000
56	B	319	PHE	0	0.036	0.029	17.523	0.006	0.006	0.000	0.000	0.000	0.000
57	B	320	VAL	0	0.004	-0.010	21.451	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-0.973	-0.975	23.401	-0.229	-0.229	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.112	-0.045	21.782	0.028	0.028	0.000	0.000	0.000	0.000
60	B	323	SER	0	-0.029	-0.058	25.499	-0.025	-0.025	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.068	0.014	22.390	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	325	PHE	0	-0.029	-0.004	21.476	-0.033	-0.033	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.771	-0.887	20.501	-0.214	-0.214	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.075	-0.032	19.552	-0.049	-0.049	0.000	0.000	0.000	0.000
65	B	328	VAL	0	0.048	0.023	16.240	-0.042	-0.042	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.919	0.971	15.595	0.138	0.138	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.060	-0.033	15.649	0.028	0.028	0.000	0.000	0.000	0.000
68	B	331	LEU	0	0.015	0.010	13.163	0.001	0.001	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.911	-0.968	11.475	-0.585	-0.585	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.063	-0.033	10.777	0.049	0.049	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.093	-0.026	10.039	0.090	0.090	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.090	0.040	2.551	-1.528	0.036	0.412	-0.242	-1.734	0.001
73	B	336	MET	0	-0.032	0.023	3.200	-3.629	-0.418	0.696	-0.774	-3.134	0.007
74	B	337	GLU	-1	-0.850	-0.958	3.931	-0.281	0.102	0.003	-0.093	-0.293	0.000
75	B	338	VAL	0	-0.024	-0.014	6.617	-0.028	-0.028	0.000	0.000	0.000	0.000
76	B	339	LEU	0	-0.021	-0.007	2.336	-5.000	-1.475	6.114	-2.077	-7.562	0.012
77	B	340	MET	0	-0.066	-0.015	2.586	-4.012	-0.068	1.117	-1.260	-3.801	-0.010
78	B	341	MET	0	-0.008	-0.001	3.745	0.401	0.587	0.008	0.023	-0.216	0.000
79	B	342	GLY	0	0.016	0.010	5.692	0.096	0.096	0.000	0.000	0.000	0.000
80	B	343	LEU	0	-0.028	-0.002	2.213	-1.376	-0.398	2.865	-0.775	-3.068	0.001
81	B	344	MET	0	-0.020	-0.017	4.622	-0.387	-0.241	-0.001	-0.017	-0.128	0.000
82	B	345	TRP	0	0.012	0.010	7.743	-0.038	-0.038	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.872	0.957	2.405	-5.303	-3.745	0.797	-0.879	-1.475	0.011
84	B	347	SER	0	-0.121	-0.053	7.931	-0.027	-0.027	0.000	0.000	0.000	0.000
85	B	348	ILE	0	0.027	0.032	10.428	0.014	0.014	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.903	-0.958	12.630	0.307	0.307	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.047	-0.026	12.821	-0.020	-0.020	0.000	0.000	0.000	0.000
88	B	351	PRO	0	0.015	-0.009	12.595	0.117	0.117	0.000	0.000	0.000	0.000
89	B	352	GLY	0	-0.015	-0.002	11.963	-0.025	-0.025	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.914	0.955	9.806	-0.667	-0.667	0.000	0.000	0.000	0.000
91	B	354	LEU	0	-0.012	0.006	3.250	-0.352	-0.018	0.023	-0.059	-0.298	0.000
92	B	355	ILE	0	0.013	-0.022	7.050	0.202	0.202	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.025	0.013	1.972	-3.711	-0.908	3.819	-1.374	-5.248	0.006
94	B	357	ALA	0	0.019	-0.002	4.977	-1.039	-0.942	-0.001	-0.003	-0.094	0.000
95	B	358	PRO	0	-0.012	-0.009	7.739	0.153	0.153	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.802	-0.885	11.460	0.083	0.083	0.000	0.000	0.000	0.000
97	B	360	LEU	0	0.002	0.003	6.187	0.067	0.067	0.000	0.000	0.000	0.000
98	B	361	VAL	0	-0.004	0.006	8.792	0.300	0.300	0.000	0.000	0.000	0.000
99	B	362	LEU	0	-0.008	-0.007	5.615	-0.021	-0.021	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.820	-0.928	9.238	0.819	0.819	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.813	0.865	9.749	-0.948	-0.948	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.832	-0.902	10.370	0.875	0.875	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.885	-0.941	10.236	0.940	0.940	0.000	0.000	0.000	0.000
104	B	367	GLY	0	0.007	0.006	7.976	0.098	0.098	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.720	0.831	8.664	-0.607	-0.607	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.050	0.010	10.278	-0.092	-0.092	0.000	0.000	0.000	0.000
107	B	370	VAL	0	0.033	0.001	5.583	-0.183	-0.183	0.000	0.000	0.000	0.000
108	B	371	GLU	-1	-0.789	-0.906	7.915	0.926	0.926	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.033	0.011	6.970	0.530	0.530	0.000	0.000	0.000	0.000
110	B	373	ILE	0	0.017	0.015	3.068	-1.637	0.222	0.191	-0.487	-1.562	0.004
111	B	374	LEU	0	0.010	-0.006	5.357	-0.224	-0.114	-0.001	-0.001	-0.108	0.000
112	B	375	GLU	-1	-0.829	-0.900	7.222	1.415	1.415	0.000	0.000	0.000	0.000
113	B	376	ILE	0	-0.018	-0.001	2.541	-2.056	-0.412	0.979	-0.381	-2.242	-0.001
114	B	377	PHE	0	0.029	-0.006	3.388	-1.164	-0.220	0.035	-0.198	-0.781	-0.001
115	B	378	ASP	-1	-0.802	-0.847	5.386	1.016	1.047	-0.001	-0.001	-0.030	0.000
116	B	379	MET	0	-0.011	-0.002	7.136	-0.194	-0.194	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.068	0.031	2.672	-0.971	-0.379	0.744	-0.186	-1.150	-0.001
118	B	381	LEU	0	0.025	0.048	6.492	-0.255	-0.255	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.040	-0.021	8.709	-0.180	-0.180	0.000	0.000	0.000	0.000
120	B	383	THR	0	-0.021	-0.035	9.573	-0.149	-0.149	0.000	0.000	0.000	0.000
121	B	384	THR	0	0.002	-0.016	8.464	-0.090	-0.090	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.043	-0.024	10.757	-0.120	-0.120	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.904	0.973	14.032	-0.638	-0.638	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.061	0.020	11.606	-0.070	-0.070	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.888	0.946	13.511	-0.632	-0.632	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.986	-0.989	16.496	0.238	0.238	0.000	0.000	0.000	0.000
127	B	390	LEU	0	0.003	-0.001	18.382	-0.038	-0.038	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.949	0.976	19.448	-0.229	-0.229	0.000	0.000	0.000	0.000
129	B	392	LEU	0	-0.050	-0.005	13.984	-0.035	-0.035	0.000	0.000	0.000	0.000
130	B	393	GLN	0	-0.016	-0.016	17.761	-0.024	-0.024	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.086	0.030	14.716	0.039	0.039	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.974	0.975	16.823	0.022	0.022	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.761	-0.847	18.594	0.092	0.092	0.000	0.000	0.000	0.000
134	B	397	TYR	0	0.033	0.012	9.410	0.021	0.021	0.000	0.000	0.000	0.000
135	B	398	LEU	0	0.001	0.002	14.027	-0.030	-0.030	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.040	-0.003	15.698	-0.039	-0.039	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.036	0.007	13.524	-0.015	-0.015	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.904	0.973	9.513	0.703	0.703	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.026	0.006	13.076	-0.043	-0.043	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.052	-0.010	15.830	0.011	0.011	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.014	-0.002	10.332	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	405	LEU	0	-0.016	-0.017	13.301	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.017	-0.021	14.119	0.005	0.005	0.000	0.000	0.000	0.000
144	B	407	ASN	0	-0.039	-0.015	16.620	0.013	0.013	0.000	0.000	0.000	0.000
145	B	408	SER	0	0.046	0.010	12.830	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	409	SER	0	0.019	0.004	15.135	0.029	0.029	0.000	0.000	0.000	0.000
147	B	410	MET	0	-0.087	-0.035	17.257	0.011	0.011	0.000	0.000	0.000	0.000
148	B	411	TYR	0	0.049	0.028	20.176	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.030	0.013	21.945	-0.014	-0.014	0.000	0.000	0.000	0.000
150	B	413	LEU	0	-0.046	-0.015	22.664	0.001	0.001	0.000	0.000	0.000	0.000
151	B	414	VAL	0	-0.013	-0.001	23.166	0.008	0.008	0.000	0.000	0.000	0.000
152	B	415	THR	0	-0.021	0.003	25.175	-0.017	-0.017	0.000	0.000	0.000	0.000
153	B	416	ALA	0	0.068	0.037	27.696	0.009	0.009	0.000	0.000	0.000	0.000
154	B	417	THR	0	0.045	0.002	29.685	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	418	GLN	0	-0.032	-0.016	30.913	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.786	-0.874	25.816	-0.187	-0.187	0.000	0.000	0.000	0.000
157	B	420	ALA	0	-0.003	0.006	29.057	0.000	0.000	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.834	-0.921	30.794	-0.110	-0.110	0.000	0.000	0.000	0.000
159	B	422	SER	0	0.001	0.015	25.478	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	423	SER	0	0.040	0.018	26.060	0.004	0.004	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.801	0.879	26.970	0.105	0.105	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.905	0.963	27.396	0.183	0.183	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.053	0.033	20.625	0.002	0.002	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.019	0.002	24.165	0.006	0.006	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.019	-0.011	26.115	0.011	0.011	0.000	0.000	0.000	0.000
166	B	429	LEU	0	-0.022	0.008	22.490	0.008	0.008	0.000	0.000	0.000	0.000
167	B	430	LEU	0	0.032	0.023	19.871	0.001	0.001	0.000	0.000	0.000	0.000
168	B	431	ASN	0	0.012	0.020	22.823	0.025	0.025	0.000	0.000	0.000	0.000
169	B	432	ALA	0	0.018	0.016	25.404	0.007	0.007	0.000	0.000	0.000	0.000
170	B	433	VAL	0	0.004	-0.007	19.165	0.008	0.008	0.000	0.000	0.000	0.000
171	B	434	THR	0	-0.050	-0.050	22.374	0.021	0.021	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.891	-0.945	23.401	-0.013	-0.013	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.084	-0.046	23.074	0.008	0.008	0.000	0.000	0.000	0.000
174	B	437	LEU	0	0.027	0.019	19.700	0.008	0.008	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.026	0.012	22.711	0.016	0.016	0.000	0.000	0.000	0.000
176	B	439	TRP	0	-0.007	-0.018	26.090	0.007	0.007	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.047	-0.039	21.994	0.004	0.004	0.000	0.000	0.000	0.000
178	B	441	ILE	0	-0.003	0.003	22.641	0.011	0.011	0.000	0.000	0.000	0.000
179	B	442	ALA	0	0.020	0.025	25.839	0.008	0.008	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.825	0.915	28.171	0.024	0.024	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.037	-0.015	26.492	0.003	0.003	0.000	0.000	0.000	0.000
182	B	445	GLY	0	-0.017	-0.010	28.235	0.006	0.006	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.030	-0.002	27.490	0.002	0.002	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.071	0.025	31.685	-0.006	-0.006	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.047	0.011	32.273	0.005	0.005	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.018	-0.005	32.155	0.008	0.008	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.006	0.009	29.078	0.014	0.014	0.000	0.000	0.000	0.000
188	B	451	GLN	0	0.027	0.019	27.965	0.005	0.005	0.000	0.000	0.000	0.000
189	B	452	SER	0	-0.009	0.003	27.116	0.005	0.005	0.000	0.000	0.000	0.000
190	B	453	MET	0	0.004	0.005	26.088	0.004	0.004	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.739	0.842	21.162	-0.136	-0.136	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.043	0.019	22.344	0.016	0.016	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.017	0.006	22.101	0.010	0.010	0.000	0.000	0.000	0.000
194	B	457	ASN	0	0.015	-0.003	20.897	0.031	0.031	0.000	0.000	0.000	0.000
195	B	458	LEU	0	-0.022	-0.013	17.659	0.033	0.033	0.000	0.000	0.000	0.000
196	B	459	LEU	0	0.008	-0.002	17.166	0.020	0.020	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.022	0.007	17.870	0.027	0.027	0.000	0.000	0.000	0.000
198	B	461	LEU	0	-0.007	-0.016	14.270	0.052	0.052	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.040	0.031	12.912	0.067	0.067	0.000	0.000	0.000	0.000
200	B	463	SER	0	0.002	-0.001	12.998	0.045	0.045	0.000	0.000	0.000	0.000
201	B	464	HIS	0	-0.084	-0.038	11.857	0.062	0.062	0.000	0.000	0.000	0.000
202	B	465	VAL	0	0.038	0.020	7.633	0.128	0.128	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.995	1.005	8.900	-0.278	-0.278	0.000	0.000	0.000	0.000
204	B	467	HIS	0	0.016	0.010	10.642	0.077	0.077	0.000	0.000	0.000	0.000
205	B	468	ALA	0	-0.026	-0.019	6.293	0.182	0.182	0.000	0.000	0.000	0.000
206	B	469	SER	0	0.012	-0.025	5.644	0.443	0.443	0.000	0.000	0.000	0.000
207	B	470	ASN	0	-0.020	-0.019	6.710	0.311	0.311	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.885	0.948	6.021	-1.440	-1.440	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.044	0.007	2.832	-0.327	0.331	0.289	-0.391	-0.556	0.001
210	B	473	MET	0	0.001	0.005	3.161	1.493	2.496	0.391	-0.254	-1.141	-0.001
211	B	474	GLU	-1	-0.917	-0.965	5.346	0.549	0.549	0.000	0.000	0.000	0.000
212	B	475	HIS	0	-0.006	0.008	2.313	-3.006	-1.264	1.866	-0.929	-2.679	0.007
213	B	476	LEU	0	0.004	-0.001	1.670	-1.054	-10.933	23.253	-5.637	-7.736	-0.013
214	B	477	LEU	0	-0.068	-0.016	3.546	-0.364	-0.082	0.012	-0.088	-0.205	-0.001
215	B	478	ASN	0	-0.003	-0.006	6.178	-0.085	-0.085	0.000	0.000	0.000	0.000
216	B	479	MET	0	0.006	0.029	3.390	-3.660	-2.104	0.095	-0.586	-1.066	-0.001
217	B	480	LYS	1	0.865	0.914	6.477	0.611	0.611	0.000	0.000	0.000	0.000
218	B	481	CYS	0	-0.043	-0.024	8.378	0.089	0.089	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.842	0.904	6.659	-0.298	-0.298	0.000	0.000	0.000	0.000
220	B	483	ASN	0	-0.098	-0.063	3.811	-0.054	0.167	0.001	-0.031	-0.191	0.000
221	B	484	VAL	0	0.033	0.010	7.181	0.054	0.054	0.000	0.000	0.000	0.000
222	B	485	VAL	0	0.021	0.016	7.540	0.136	0.136	0.000	0.000	0.000	0.000
223	B	486	PRO	0	0.027	0.025	6.162	-0.495	-0.495	0.000	0.000	0.000	0.000
224	B	487	VAL	0	0.036	-0.008	2.627	-1.186	-0.023	0.560	-0.246	-1.477	-0.001
225	B	488	TYR	0	-0.017	0.008	5.679	0.376	0.376	0.000	0.000	0.000	0.000
226	B	489	ASP	-1	-0.839	-0.933	8.176	-1.135	-1.135	0.000	0.000	0.000	0.000
227	B	490	LEU	0	-0.025	0.001	6.583	0.109	0.109	0.000	0.000	0.000	0.000
228	B	491	LEU	0	-0.013	-0.011	8.498	0.080	0.080	0.000	0.000	0.000	0.000
229	B	492	LEU	0	-0.003	-0.005	10.400	0.138	0.138	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.945	-0.951	13.234	-0.656	-0.656	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.079	-0.045	9.146	0.026	0.026	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.083	-0.037	13.209	0.070	0.070	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.115	-0.063	16.028	0.136	0.136	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.990	-0.968	17.832	-0.607	-0.607	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(B:800:ETC)