FMO DATABASE

FMODB ID: XRV8X

Calculation Name: 2I0G-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: (3as,4r,9br)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

ligand 3-letter code: I0G

PDB ID: 2I0G

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	-3029570.755418
FMO2-HF: Nuclear repulsion	2933105.876747
FMO2-HF: Total energy	-96464.878671
FMO2-MP2: Total energy	-96735.513597

3D Structure

Snapshot

Ligand structure

I0G

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.
-103.070	-92.147	85.628	-32.839	-63.716	0.117

Interactive mode: IFIE and PIEDA for fragment #235(B:1:I0G)

Summations of interaction energy for fragment #235(B:1:I0G)

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.
-103.07	-92.147	85.628	-32.839	-63.716	-0.117

Interaction energy analysis for fragmet #235(B:1:I0G)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.117 / q_NPA : -0.124

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	0.855	0.913	27.941	0.029	0.029	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.123	0.055	26.246	-0.003	-0.003	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.884	-0.934	25.626	0.003	0.003	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.070	0.016	25.991	0.000	0.000	0.000	0.000	0.000	0.000
5	B	268	LEU	0	-0.022	-0.005	22.002	-0.004	-0.004	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.026	0.009	20.951	-0.004	-0.004	0.000	0.000	0.000	0.000
7	B	270	LEU	0	0.007	0.007	20.819	0.001	0.001	0.000	0.000	0.000	0.000
8	B	271	THR	0	0.002	0.001	20.938	-0.007	-0.007	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.027	-0.018	16.891	-0.015	-0.015	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.031	-0.019	16.728	-0.011	-0.011	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.936	-0.973	17.027	-0.078	-0.078	0.000	0.000	0.000	0.000
12	B	275	ALA	0	-0.093	-0.033	16.279	-0.026	-0.026	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.827	-0.902	12.139	-0.082	-0.082	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.035	-0.018	8.749	-0.030	-0.030	0.000	0.000	0.000	0.000
15	B	278	PRO	0	-0.020	0.013	10.584	0.098	0.098	0.000	0.000	0.000	0.000
16	B	279	HIS	0	0.039	0.010	9.153	-0.195	-0.195	0.000	0.000	0.000	0.000
17	B	280	VAL	0	0.010	-0.002	6.143	0.021	0.021	0.000	0.000	0.000	0.000
18	B	281	LEU	0	0.031	0.022	7.951	0.035	0.035	0.000	0.000	0.000	0.000
19	B	282	ILE	0	0.005	0.007	6.541	-0.095	-0.095	0.000	0.000	0.000	0.000
20	B	283	SER	0	-0.055	-0.030	9.198	0.078	0.078	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.923	0.941	10.834	-0.546	-0.546	0.000	0.000	0.000	0.000
22	B	285	PRO	0	-0.038	-0.005	13.740	-0.016	-0.016	0.000	0.000	0.000	0.000
23	B	286	SER	0	0.004	-0.006	16.902	0.053	0.053	0.000	0.000	0.000	0.000
24	B	287	ALA	0	0.001	0.008	20.395	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	288	PRO	0	0.012	0.016	18.129	0.002	0.002	0.000	0.000	0.000	0.000
26	B	289	PHE	0	0.017	0.007	12.965	0.007	0.007	0.000	0.000	0.000	0.000
27	B	290	THR	0	0.021	0.000	15.971	0.011	0.011	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.736	-0.856	10.294	0.307	0.307	0.000	0.000	0.000	0.000
29	B	292	ALA	0	0.004	0.011	12.664	0.091	0.091	0.000	0.000	0.000	0.000
30	B	293	SER	0	-0.087	-0.087	8.651	-0.038	-0.038	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.102	0.074	5.105	-0.263	-0.263	0.000	0.000	0.000	0.000
32	B	295	MET	0	0.059	0.033	2.582	-2.297	-1.120	3.983	-1.208	-3.952	0.015
33	B	296	MET	0	-0.019	0.031	4.263	-0.806	-0.519	0.000	-0.034	-0.253	0.000
34	B	297	SER	0	-0.029	-0.041	6.524	-0.281	-0.281	0.000	0.000	0.000	0.000
35	B	298	LEU	0	0.021	0.003	2.138	-6.580	-2.396	2.196	-1.463	-4.917	0.013
36	B	299	THR	0	0.022	-0.006	2.727	-7.603	-3.561	0.638	-1.723	-2.958	-0.019
37	B	300	LYS	1	0.934	0.976	3.659	-0.119	0.061	0.008	0.015	-0.204	0.000
38	B	301	LEU	0	-0.088	-0.041	2.619	-0.637	0.948	0.405	-0.471	-1.518	0.002
39	B	302	ALA	0	0.059	0.028	2.443	-2.990	-1.290	0.846	-0.741	-1.806	0.002
40	B	303	ASP	-1	-0.868	-0.935	3.679	-0.347	-0.158	0.028	-0.023	-0.194	0.000
41	B	304	LYS	1	0.887	0.939	6.864	0.903	0.903	0.000	0.000	0.000	0.000
42	B	305	GLU	-1	-0.843	-0.894	1.461	-36.726	-54.501	39.274	-16.095	-5.404	-0.112
43	B	306	LEU	0	0.025	0.013	5.863	0.727	0.727	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.048	0.031	8.215	0.281	0.281	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.031	-0.029	8.613	0.320	0.320	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.052	0.024	7.194	0.241	0.241	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.050	0.028	9.893	0.166	0.166	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.062	-0.040	13.230	0.093	0.093	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.028	-0.018	11.853	0.068	0.068	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.052	0.022	13.677	0.058	0.058	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.924	0.962	15.488	0.241	0.241	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.920	0.968	16.010	0.269	0.269	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.019	0.008	15.549	0.025	0.025	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.023	-0.030	19.587	0.000	0.000	0.000	0.000	0.000	0.000
55	B	318	GLY	0	0.063	0.026	23.420	0.004	0.004	0.000	0.000	0.000	0.000
56	B	319	PHE	0	0.004	0.021	17.939	0.001	0.001	0.000	0.000	0.000	0.000
57	B	320	VAL	0	0.019	-0.008	21.303	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-1.014	-0.996	23.214	-0.065	-0.065	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.032	-0.003	21.929	0.008	0.008	0.000	0.000	0.000	0.000
60	B	323	SER	0	0.002	-0.005	25.716	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.062	0.016	22.774	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	325	PHE	0	0.015	0.001	22.796	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.711	-0.859	22.133	-0.090	-0.090	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.086	-0.039	19.906	-0.016	-0.016	0.000	0.000	0.000	0.000
65	B	328	VAL	0	0.067	0.023	18.230	-0.013	-0.013	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.831	0.969	17.139	0.092	0.092	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.046	-0.025	16.534	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	331	LEU	0	0.008	-0.005	13.148	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.839	-0.908	12.435	-0.073	-0.073	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.066	-0.026	11.951	0.013	0.013	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.080	-0.027	11.304	-0.027	-0.027	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.056	0.009	4.358	-0.318	0.015	-0.001	-0.009	-0.323	0.000
73	B	336	MET	0	0.048	0.035	2.338	-3.012	-1.005	3.096	-0.902	-4.202	0.001
74	B	337	GLU	-1	-0.842	-0.939	4.819	-0.222	-0.089	-0.001	-0.004	-0.129	0.000
75	B	338	VAL	0	-0.023	-0.014	6.567	0.145	0.145	0.000	0.000	0.000	0.000
76	B	339	LEU	0	0.002	0.016	2.607	-2.999	-0.356	2.741	-1.398	-3.986	0.009
77	B	340	MET	0	-0.010	0.007	2.249	-2.741	0.466	2.439	-1.197	-4.449	-0.011
78	B	341	MET	0	-0.031	-0.004	3.599	0.271	0.343	0.005	0.067	-0.144	0.000
79	B	342	GLY	0	-0.002	-0.006	5.538	-0.044	-0.044	0.000	0.000	0.000	0.000
80	B	343	LEU	0	-0.018	-0.003	2.717	-1.958	-0.274	0.233	-0.523	-1.394	0.003
81	B	344	MET	0	-0.019	-0.014	4.697	-0.639	-0.543	-0.001	-0.011	-0.085	0.000
82	B	345	TRP	0	0.027	0.007	7.686	-0.140	-0.140	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.847	0.924	2.875	-3.204	-2.129	0.119	-0.437	-0.757	0.004
84	B	347	SER	0	-0.028	-0.014	7.709	0.024	0.024	0.000	0.000	0.000	0.000
85	B	348	ILE	0	-0.057	-0.018	10.391	-0.105	-0.105	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.905	-0.953	12.879	0.277	0.277	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.067	-0.032	13.863	-0.058	-0.058	0.000	0.000	0.000	0.000
88	B	351	PRO	0	-0.001	-0.003	13.947	0.099	0.099	0.000	0.000	0.000	0.000
89	B	352	GLY	0	-0.004	-0.003	13.014	-0.019	-0.019	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.953	0.973	11.171	-0.624	-0.624	0.000	0.000	0.000	0.000
91	B	354	LEU	0	0.005	0.005	5.033	-0.053	-0.053	0.000	0.000	0.000	0.000
92	B	355	ILE	0	-0.004	-0.006	8.463	0.172	0.172	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.045	0.013	2.401	-4.315	-0.698	1.670	-1.144	-4.142	0.014
94	B	357	ALA	0	0.018	0.005	4.598	-1.103	-0.975	-0.001	-0.010	-0.118	0.000
95	B	358	PRO	0	-0.049	-0.035	7.023	0.251	0.251	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.919	-0.944	10.100	0.247	0.247	0.000	0.000	0.000	0.000
97	B	360	LEU	0	-0.078	-0.041	5.822	-0.041	-0.041	0.000	0.000	0.000	0.000
98	B	361	VAL	0	-0.009	0.000	8.634	0.390	0.390	0.000	0.000	0.000	0.000
99	B	362	LEU	0	0.013	0.018	6.208	0.008	0.008	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.913	-0.959	9.897	0.807	0.807	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.876	0.918	9.272	-0.261	-0.261	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.917	-0.959	9.695	0.417	0.417	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.830	-0.910	9.974	0.944	0.944	0.000	0.000	0.000	0.000
104	B	367	GLY	0	-0.013	-0.016	7.154	0.121	0.121	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.855	0.921	7.974	-0.508	-0.508	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.084	-0.023	9.853	-0.143	-0.143	0.000	0.000	0.000	0.000
107	B	370	VAL	0	-0.010	-0.006	5.548	-0.044	-0.044	0.000	0.000	0.000	0.000
108	B	371	GLU	-1	-0.867	-0.932	8.484	-0.494	-0.494	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.016	-0.001	6.859	-0.517	-0.517	0.000	0.000	0.000	0.000
110	B	373	ILE	0	0.002	-0.008	2.513	-2.064	-0.390	0.791	-0.453	-2.012	0.001
111	B	374	LEU	0	-0.013	-0.008	5.254	0.476	0.476	0.000	0.000	0.000	0.000
112	B	375	GLU	-1	-0.920	-0.952	7.852	-0.697	-0.697	0.000	0.000	0.000	0.000
113	B	376	ILE	0	0.037	0.012	2.035	-0.784	-0.583	2.960	-0.558	-2.603	-0.002
114	B	377	PHE	0	0.017	-0.008	2.439	-0.805	-0.108	1.132	-0.273	-1.555	0.002
115	B	378	ASP	-1	-0.813	-0.902	5.364	0.291	0.304	-0.001	-0.001	-0.011	0.000
116	B	379	MET	0	-0.050	0.000	7.082	-0.070	-0.070	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.025	0.005	3.120	-0.639	0.082	0.066	-0.113	-0.673	-0.001
118	B	381	LEU	0	0.024	0.031	7.437	0.026	0.026	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.005	0.009	9.876	-0.045	-0.045	0.000	0.000	0.000	0.000
120	B	383	THR	0	-0.016	-0.024	10.584	-0.056	-0.056	0.000	0.000	0.000	0.000
121	B	384	THR	0	-0.013	-0.029	9.782	0.025	0.025	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.042	-0.033	11.927	-0.038	-0.038	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.948	0.993	15.256	-0.124	-0.124	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.042	0.001	11.305	-0.041	-0.041	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.909	0.968	14.633	-0.433	-0.433	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.973	-0.983	17.142	0.160	0.160	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.078	-0.028	18.280	-0.028	-0.028	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.973	0.993	19.665	-0.160	-0.160	0.000	0.000	0.000	0.000
129	B	392	LEU	0	-0.008	0.012	13.750	-0.025	-0.025	0.000	0.000	0.000	0.000
130	B	393	GLN	0	-0.041	-0.036	17.817	0.005	0.005	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.063	0.030	15.412	0.013	0.013	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.970	0.972	17.207	-0.069	-0.069	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.762	-0.851	18.454	0.085	0.085	0.000	0.000	0.000	0.000
134	B	397	TYR	0	0.027	0.003	9.756	0.021	0.021	0.000	0.000	0.000	0.000
135	B	398	LEU	0	-0.017	0.007	13.991	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.033	-0.006	15.849	-0.026	-0.026	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.043	0.016	12.787	-0.018	-0.018	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.840	0.920	9.308	0.010	0.010	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.030	0.018	12.562	-0.032	-0.032	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.041	-0.030	15.507	-0.012	-0.012	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.017	-0.005	10.069	-0.011	-0.011	0.000	0.000	0.000	0.000
142	B	405	LEU	0	0.024	0.011	13.317	-0.020	-0.020	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.030	-0.025	14.237	-0.010	-0.010	0.000	0.000	0.000	0.000
144	B	407	ASN	0	-0.026	-0.014	16.699	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	408	SER	0	-0.037	0.003	13.971	-0.011	-0.011	0.000	0.000	0.000	0.000
146	B	409	SER	0	0.016	0.008	15.575	-0.015	-0.015	0.000	0.000	0.000	0.000
147	B	410	MET	0	0.048	0.010	18.526	0.011	0.011	0.000	0.000	0.000	0.000
148	B	411	TYR	0	0.038	0.022	19.631	0.007	0.007	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.053	0.007	21.138	0.008	0.008	0.000	0.000	0.000	0.000
150	B	413	LEU	0	-0.050	0.000	23.090	0.005	0.005	0.000	0.000	0.000	0.000
151	B	414	VAL	0	0.008	0.007	25.559	0.005	0.005	0.000	0.000	0.000	0.000
152	B	415	THR	0	0.036	0.006	26.597	0.003	0.003	0.000	0.000	0.000	0.000
153	B	416	ALA	0	0.015	0.011	28.890	0.003	0.003	0.000	0.000	0.000	0.000
154	B	417	THR	0	-0.078	-0.039	31.322	0.004	0.004	0.000	0.000	0.000	0.000
155	B	418	GLN	0	-0.065	-0.040	31.536	0.000	0.000	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.721	-0.847	31.139	-0.063	-0.063	0.000	0.000	0.000	0.000
157	B	420	ALA	0	-0.036	-0.015	33.486	0.002	0.002	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.946	-0.976	32.435	-0.054	-0.054	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.005	-0.027	26.679	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	423	SER	0	-0.001	-0.026	27.171	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.870	0.928	28.051	0.051	0.051	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.872	0.946	27.608	0.067	0.067	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.061	0.034	21.054	0.001	0.001	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.027	0.011	24.469	0.002	0.002	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.037	-0.007	26.518	0.004	0.004	0.000	0.000	0.000	0.000
166	B	429	LEU	0	0.038	0.005	22.274	0.005	0.005	0.000	0.000	0.000	0.000
167	B	430	LEU	0	-0.024	-0.005	19.842	0.005	0.005	0.000	0.000	0.000	0.000
168	B	431	ASN	0	-0.006	-0.001	22.916	0.008	0.008	0.000	0.000	0.000	0.000
169	B	432	ALA	0	0.001	0.017	24.813	0.006	0.006	0.000	0.000	0.000	0.000
170	B	433	VAL	0	-0.007	-0.010	18.834	0.007	0.007	0.000	0.000	0.000	0.000
171	B	434	THR	0	-0.001	-0.003	22.253	0.011	0.011	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.897	-0.944	23.445	-0.014	-0.014	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.059	-0.033	22.757	0.006	0.006	0.000	0.000	0.000	0.000
174	B	437	LEU	0	0.018	0.009	19.680	0.009	0.009	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.014	-0.005	22.667	0.009	0.009	0.000	0.000	0.000	0.000
176	B	439	TRP	0	-0.009	-0.006	25.579	0.005	0.005	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.075	-0.056	21.974	0.005	0.005	0.000	0.000	0.000	0.000
178	B	441	ILE	0	-0.028	-0.019	22.563	0.006	0.006	0.000	0.000	0.000	0.000
179	B	442	ALA	0	0.041	0.040	25.839	0.003	0.003	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.851	0.945	25.976	-0.025	-0.025	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.042	-0.023	26.813	0.006	0.006	0.000	0.000	0.000	0.000
182	B	445	GLY	0	-0.036	-0.017	28.670	0.004	0.004	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.049	-0.005	27.642	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.029	-0.009	31.799	-0.005	-0.005	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.085	0.017	32.216	0.001	0.001	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.010	0.015	32.198	0.001	0.001	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.101	0.047	29.615	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	451	GLN	0	-0.020	0.000	28.083	0.001	0.001	0.000	0.000	0.000	0.000
189	B	452	SER	0	0.023	0.017	27.176	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	453	MET	0	-0.017	-0.007	27.025	-0.004	-0.004	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.737	0.849	21.035	-0.093	-0.093	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.040	0.028	22.535	0.006	0.006	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.027	0.008	22.184	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	457	ASN	0	-0.029	-0.039	21.463	-0.013	-0.013	0.000	0.000	0.000	0.000
195	B	458	LEU	0	-0.018	-0.006	17.825	0.006	0.006	0.000	0.000	0.000	0.000
196	B	459	LEU	0	0.011	0.000	17.330	0.001	0.001	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.011	0.000	18.044	-0.017	-0.017	0.000	0.000	0.000	0.000
198	B	461	LEU	0	-0.006	-0.001	14.564	-0.021	-0.021	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.009	0.010	13.756	-0.009	-0.009	0.000	0.000	0.000	0.000
200	B	463	SER	0	-0.019	-0.005	13.581	-0.041	-0.041	0.000	0.000	0.000	0.000
201	B	464	HIS	0	-0.020	-0.013	12.552	-0.078	-0.078	0.000	0.000	0.000	0.000
202	B	465	VAL	0	0.014	0.012	8.363	-0.064	-0.064	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.920	0.974	9.000	0.089	0.089	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.019	-0.013	9.806	-0.180	-0.180	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.045	0.004	6.078	-0.170	-0.170	0.000	0.000	0.000	0.000
206	B	469	SER	0	0.027	-0.004	5.352	-0.567	-0.567	0.000	0.000	0.000	0.000
207	B	470	ASN	0	-0.024	-0.011	5.924	-0.172	-0.172	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.968	0.985	5.832	0.827	0.827	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.026	0.002	2.724	-1.939	-1.169	0.633	-0.546	-0.857	0.000
210	B	473	MET	0	0.013	0.005	3.108	-1.897	-0.778	0.166	-0.105	-1.180	-0.006
211	B	474	GLU	-1	-0.966	-0.974	5.660	-0.880	-0.880	0.000	0.000	0.000	0.000
212	B	475	HIS	0	-0.013	-0.014	1.936	-18.444	-19.252	10.113	-4.272	-5.033	-0.050
213	B	476	LEU	0	0.021	-0.006	2.158	-3.024	-2.660	11.416	-4.946	-6.834	0.013
214	B	477	LEU	0	-0.036	-0.016	2.953	5.661	-0.151	0.299	6.189	-0.675	0.001
215	B	478	ASN	0	-0.044	0.004	5.468	0.570	0.570	0.000	0.000	0.000	0.000
216	B	479	MET	0	-0.016	0.004	2.963	-1.362	-0.119	0.377	-0.444	-1.177	0.004
217	B	480	LYS	1	0.965	0.974	5.856	-0.050	-0.050	0.000	0.000	0.000	0.000
218	B	481	CYS	0	-0.029	-0.018	8.579	0.014	0.014	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.896	0.942	8.480	-0.414	-0.414	0.000	0.000	0.000	0.000
220	B	483	ASN	0	0.022	0.032	5.548	0.399	0.399	0.000	0.000	0.000	0.000
221	B	484	VAL	0	-0.047	-0.032	5.558	-0.193	-0.193	0.000	0.000	0.000	0.000
222	B	485	VAL	0	0.010	0.002	7.841	0.026	0.026	0.000	0.000	0.000	0.000
223	B	486	PRO	0	0.012	0.017	7.194	0.031	0.031	0.000	0.000	0.000	0.000
224	B	487	VAL	0	0.047	0.006	4.496	-0.269	-0.092	-0.001	-0.006	-0.171	0.000
225	B	488	TYR	0	-0.064	-0.047	7.750	-0.168	-0.168	0.000	0.000	0.000	0.000
226	B	489	ASP	-1	-0.847	-0.928	10.050	0.108	0.108	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.016	0.006	9.693	-0.053	-0.053	0.000	0.000	0.000	0.000
228	B	491	LEU	0	-0.038	-0.017	10.157	-0.096	-0.096	0.000	0.000	0.000	0.000
229	B	492	LEU	0	0.002	-0.008	12.660	-0.042	-0.042	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.971	-0.977	15.648	-0.070	-0.070	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.080	-0.032	10.428	-0.053	-0.053	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.069	-0.031	14.595	-0.006	-0.006	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.102	-0.038	17.956	0.010	0.010	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.991	-0.982	18.936	-0.149	-0.149	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(B:1:I0G)