FMO DATABASE

FMODB ID: P45NX

Calculation Name: 1X7J-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: genistein

ligand 3-letter code: GEN

PDB ID: 1X7J

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	-3042865.7578
FMO2-HF: Nuclear repulsion	2946369.210517
FMO2-HF: Total energy	-96496.547283
FMO2-MP2: Total energy	-96767.146912

3D Structure

Snapshot

Ligand structure

GEN

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.
-116.761	-100.681	79.377	-37.723	-57.731	0.098

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

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

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.
-116.761	-100.681	79.377	-37.723	-57.731	-0.098

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.096 / q_NPA : -0.133

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	0.863	0.920	28.998	-0.072	-0.072	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.183	0.077	26.085	-0.012	-0.012	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.895	-0.939	24.908	0.122	0.122	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.018	-0.003	24.831	0.002	0.002	0.000	0.000	0.000	0.000
5	B	268	LEU	0	0.011	0.041	21.867	-0.020	-0.020	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.017	-0.005	20.373	-0.002	-0.002	0.000	0.000	0.000	0.000
7	B	270	LEU	0	-0.042	-0.036	19.972	0.004	0.004	0.000	0.000	0.000	0.000
8	B	271	THR	0	0.015	0.006	20.357	-0.025	-0.025	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.021	-0.019	16.485	-0.037	-0.037	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.055	-0.029	15.869	-0.002	-0.002	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.968	-0.976	16.332	-0.163	-0.163	0.000	0.000	0.000	0.000
12	B	275	ALA	0	-0.078	-0.052	15.696	-0.063	-0.063	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.809	-0.882	10.491	0.091	0.091	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.037	-0.002	8.322	-0.053	-0.053	0.000	0.000	0.000	0.000
15	B	278	PRO	0	-0.019	-0.002	10.210	0.125	0.125	0.000	0.000	0.000	0.000
16	B	279	HIS	0	0.036	-0.004	7.822	-0.516	-0.516	0.000	0.000	0.000	0.000
17	B	280	VAL	0	0.007	0.015	6.096	0.315	0.315	0.000	0.000	0.000	0.000
18	B	281	LEU	0	-0.024	-0.016	7.789	0.046	0.046	0.000	0.000	0.000	0.000
19	B	282	ILE	0	-0.050	-0.023	6.015	-0.097	-0.097	0.000	0.000	0.000	0.000
20	B	283	SER	0	-0.010	-0.013	9.033	0.230	0.230	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.887	0.958	11.483	-0.726	-0.726	0.000	0.000	0.000	0.000
22	B	285	PRO	0	-0.059	-0.014	11.450	-0.046	-0.046	0.000	0.000	0.000	0.000
23	B	286	SER	0	0.012	-0.008	14.386	0.072	0.072	0.000	0.000	0.000	0.000
24	B	287	ALA	0	-0.029	-0.003	18.111	0.051	0.051	0.000	0.000	0.000	0.000
25	B	288	PRO	0	0.015	-0.004	16.758	0.014	0.014	0.000	0.000	0.000	0.000
26	B	289	PHE	0	-0.007	-0.002	10.218	-0.038	-0.038	0.000	0.000	0.000	0.000
27	B	290	THR	0	0.007	0.004	13.183	-0.020	-0.020	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.813	-0.917	8.256	-0.864	-0.864	0.000	0.000	0.000	0.000
29	B	292	ALA	0	0.045	0.016	8.694	-0.039	-0.039	0.000	0.000	0.000	0.000
30	B	293	SER	0	0.014	0.001	9.667	-0.037	-0.037	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.035	0.025	7.213	-0.014	-0.014	0.000	0.000	0.000	0.000
32	B	295	MET	0	0.048	0.038	3.755	-1.980	-0.143	0.202	-0.589	-1.449	0.005
33	B	296	MET	0	-0.003	0.039	5.534	-0.395	-0.395	0.000	0.000	0.000	0.000
34	B	297	SER	0	-0.025	-0.024	7.290	-0.457	-0.457	0.000	0.000	0.000	0.000
35	B	298	LEU	0	-0.013	-0.005	2.981	-4.911	-1.092	0.823	-0.967	-3.675	0.009
36	B	299	THR	0	0.000	-0.036	2.844	-9.167	-5.819	0.525	-1.557	-2.316	-0.017
37	B	300	LYS	1	0.916	0.960	4.811	0.745	0.928	-0.001	-0.005	-0.177	0.000
38	B	301	LEU	0	-0.049	-0.008	2.227	-0.143	0.585	2.632	-0.809	-2.550	0.004
39	B	302	ALA	0	0.054	0.024	2.063	-1.616	-0.505	1.418	-0.800	-1.728	-0.003
40	B	303	ASP	-1	-0.920	-0.953	4.119	-1.051	-0.719	0.010	-0.116	-0.226	0.000
41	B	304	LYS	1	0.984	0.972	6.892	2.562	2.562	0.000	0.000	0.000	0.000
42	B	305	GLU	-1	-0.850	-0.928	1.800	-35.571	-35.453	13.095	-7.288	-5.926	-0.096
43	B	306	LEU	0	0.010	0.017	5.993	1.125	1.125	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.013	0.014	8.374	0.581	0.581	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.016	-0.017	8.254	0.526	0.526	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.034	0.009	7.885	0.318	0.318	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.033	0.021	9.751	0.321	0.321	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.045	-0.029	13.031	0.190	0.190	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.019	-0.019	11.402	0.130	0.130	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.064	0.025	13.461	0.121	0.121	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.880	0.942	15.136	0.451	0.451	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.937	0.980	16.449	0.372	0.372	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.013	0.011	14.879	0.056	0.056	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.020	-0.024	18.889	-0.012	-0.012	0.000	0.000	0.000	0.000
55	B	318	GLY	0	0.055	0.031	22.724	0.022	0.022	0.000	0.000	0.000	0.000
56	B	319	PHE	0	0.027	0.012	17.671	0.001	0.001	0.000	0.000	0.000	0.000
57	B	320	VAL	0	-0.026	-0.023	21.209	-0.015	-0.015	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-0.964	-0.982	23.078	-0.061	-0.061	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.061	-0.008	21.529	0.012	0.012	0.000	0.000	0.000	0.000
60	B	323	SER	0	0.018	-0.003	25.445	-0.026	-0.026	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.018	-0.003	22.475	0.001	0.001	0.000	0.000	0.000	0.000
62	B	325	PHE	0	0.040	0.006	22.644	-0.019	-0.019	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.765	-0.848	22.336	-0.065	-0.065	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.071	-0.041	19.584	-0.023	-0.023	0.000	0.000	0.000	0.000
65	B	328	VAL	0	-0.006	0.002	17.951	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.913	0.986	17.307	0.011	0.011	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.066	-0.033	16.708	0.032	0.032	0.000	0.000	0.000	0.000
68	B	331	LEU	0	-0.007	-0.016	12.724	0.052	0.052	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.858	-0.944	12.656	-0.314	-0.314	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.041	-0.004	12.978	0.070	0.070	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.069	-0.019	11.062	0.114	0.114	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.066	0.006	4.623	-0.085	0.173	-0.001	-0.004	-0.253	0.000
73	B	336	MET	0	0.033	0.023	3.029	-2.784	0.203	0.774	-0.744	-3.018	0.004
74	B	337	GLU	-1	-0.847	-0.919	4.740	1.487	1.654	-0.001	-0.004	-0.162	0.000
75	B	338	VAL	0	-0.033	-0.018	6.533	0.306	0.306	0.000	0.000	0.000	0.000
76	B	339	LEU	0	0.009	0.011	2.546	-2.326	-0.458	3.427	-1.347	-3.947	0.006
77	B	340	MET	0	-0.030	0.010	2.249	-0.263	1.938	3.295	-1.588	-3.908	-0.009
78	B	341	MET	0	-0.004	0.004	3.169	1.065	0.734	0.019	0.507	-0.194	0.000
79	B	342	GLY	0	-0.003	-0.003	5.025	-0.256	-0.256	0.000	0.000	0.000	0.000
80	B	343	LEU	0	-0.017	0.001	2.613	-2.919	-0.638	0.639	-0.755	-2.166	0.006
81	B	344	MET	0	-0.001	0.001	4.435	-1.572	-1.396	0.001	-0.032	-0.144	0.000
82	B	345	TRP	0	-0.011	0.005	7.407	-0.497	-0.497	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.827	0.908	2.112	-8.825	-7.563	2.756	-1.699	-2.320	0.023
84	B	347	SER	0	-0.010	0.004	7.914	-0.214	-0.214	0.000	0.000	0.000	0.000
85	B	348	ILE	0	0.004	0.017	10.448	-0.150	-0.150	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.949	-0.972	12.959	0.796	0.796	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.043	-0.024	13.258	-0.120	-0.120	0.000	0.000	0.000	0.000
88	B	351	PRO	0	-0.014	-0.014	14.236	0.224	0.224	0.000	0.000	0.000	0.000
89	B	352	GLY	0	-0.010	-0.010	14.244	-0.098	-0.098	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.906	0.962	12.739	-1.278	-1.278	0.000	0.000	0.000	0.000
91	B	354	LEU	0	0.006	0.013	6.136	0.117	0.117	0.000	0.000	0.000	0.000
92	B	355	ILE	0	-0.006	-0.013	8.255	-0.215	-0.215	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.036	0.013	2.888	-5.547	-1.191	1.695	-1.575	-4.476	0.024
94	B	357	ALA	0	0.034	0.014	4.499	-2.174	-1.996	-0.001	-0.014	-0.163	0.000
95	B	358	PRO	0	-0.024	-0.013	7.119	0.421	0.421	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.887	-0.944	10.538	0.078	0.078	0.000	0.000	0.000	0.000
97	B	360	LEU	0	-0.013	-0.003	5.715	-0.104	-0.104	0.000	0.000	0.000	0.000
98	B	361	VAL	0	-0.008	-0.008	8.401	0.549	0.549	0.000	0.000	0.000	0.000
99	B	362	LEU	0	-0.027	-0.011	7.078	-0.310	-0.310	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.850	-0.936	10.840	1.597	1.597	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.868	0.940	10.373	-1.162	-1.162	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.876	-0.938	11.066	1.076	1.076	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.790	-0.917	11.724	0.875	0.875	0.000	0.000	0.000	0.000
104	B	367	GLY	0	0.024	0.019	8.741	-0.069	-0.069	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.855	0.912	8.891	-0.928	-0.928	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.085	-0.015	10.916	-0.233	-0.233	0.000	0.000	0.000	0.000
107	B	370	VAL	0	0.035	0.004	4.717	-0.294	-0.199	-0.001	-0.003	-0.091	0.000
108	B	371	GLU	-1	-0.933	-0.967	7.803	-1.049	-1.049	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.003	0.002	6.650	-0.753	-0.753	0.000	0.000	0.000	0.000
110	B	373	ILE	0	0.003	0.013	2.563	-2.240	-0.532	0.852	-0.565	-1.995	0.006
111	B	374	LEU	0	-0.028	-0.023	4.986	1.959	2.009	-0.001	-0.001	-0.048	0.000
112	B	375	GLU	-1	-0.916	-0.956	7.644	0.872	0.872	0.000	0.000	0.000	0.000
113	B	376	ILE	0	0.040	0.005	2.466	-2.099	-0.987	2.105	-0.761	-2.456	0.007
114	B	377	PHE	0	0.033	0.003	3.565	-0.596	0.273	0.014	-0.207	-0.676	0.001
115	B	378	ASP	-1	-0.818	-0.902	6.467	1.373	1.373	0.000	0.000	0.000	0.000
116	B	379	MET	0	-0.037	-0.008	7.345	-0.107	-0.107	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.029	0.018	3.173	-1.083	-0.432	0.022	-0.116	-0.556	0.000
118	B	381	LEU	0	0.029	0.041	7.812	-0.471	-0.471	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.025	-0.004	10.726	-0.372	-0.372	0.000	0.000	0.000	0.000
120	B	383	THR	0	0.005	-0.013	10.629	-0.372	-0.372	0.000	0.000	0.000	0.000
121	B	384	THR	0	-0.017	-0.036	9.583	-0.171	-0.171	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.039	-0.038	11.702	-0.297	-0.297	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.914	0.986	15.073	-1.031	-1.031	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.046	0.003	10.869	-0.192	-0.192	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.873	0.946	13.864	-1.579	-1.579	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.962	-0.981	16.734	0.657	0.657	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.057	-0.029	17.862	-0.103	-0.103	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.902	0.968	18.889	-0.616	-0.616	0.000	0.000	0.000	0.000
129	B	392	LEU	0	-0.033	-0.003	13.093	-0.075	-0.075	0.000	0.000	0.000	0.000
130	B	393	GLN	0	-0.026	-0.019	17.110	-0.039	-0.039	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.088	0.031	13.754	0.102	0.102	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.955	0.962	16.032	-0.241	-0.241	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.783	-0.887	17.560	0.536	0.536	0.000	0.000	0.000	0.000
134	B	397	TYR	0	0.050	0.026	8.893	0.062	0.062	0.000	0.000	0.000	0.000
135	B	398	LEU	0	-0.044	-0.006	13.347	0.019	0.019	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.020	-0.003	14.832	-0.055	-0.055	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.037	0.012	12.732	-0.036	-0.036	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.818	0.892	8.471	-0.350	-0.350	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.024	0.009	11.861	-0.068	-0.068	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.057	-0.030	14.746	-0.038	-0.038	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.011	0.004	9.861	-0.036	-0.036	0.000	0.000	0.000	0.000
142	B	405	LEU	0	0.014	0.002	13.020	-0.034	-0.034	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.034	-0.029	14.137	-0.045	-0.045	0.000	0.000	0.000	0.000
144	B	407	ASN	0	0.000	-0.002	16.801	-0.076	-0.076	0.000	0.000	0.000	0.000
145	B	408	SER	0	-0.049	0.008	14.578	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	409	SER	0	0.019	-0.005	16.700	-0.042	-0.042	0.000	0.000	0.000	0.000
147	B	410	MET	0	-0.062	-0.032	17.664	0.012	0.012	0.000	0.000	0.000	0.000
148	B	411	TYR	0	0.038	0.001	19.723	-0.025	-0.025	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.053	0.048	20.031	-0.007	-0.007	0.000	0.000	0.000	0.000
150	B	413	LEU	0	-0.020	-0.013	23.094	0.017	0.017	0.000	0.000	0.000	0.000
151	B	414	VAL	0	0.014	0.017	24.571	-0.008	-0.008	0.000	0.000	0.000	0.000
152	B	415	THR	0	-0.039	-0.031	26.370	0.001	0.001	0.000	0.000	0.000	0.000
153	B	416	ALA	0	-0.004	0.024	29.107	0.010	0.010	0.000	0.000	0.000	0.000
154	B	417	THR	0	-0.041	-0.027	30.075	-0.014	-0.014	0.000	0.000	0.000	0.000
155	B	418	GLN	0	-0.018	-0.023	32.941	0.002	0.002	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.908	-0.941	35.993	-0.019	-0.019	0.000	0.000	0.000	0.000
157	B	420	ALA	0	0.081	0.013	34.615	0.005	0.005	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.866	-0.910	32.344	-0.008	-0.008	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.020	-0.032	26.555	0.006	0.006	0.000	0.000	0.000	0.000
160	B	423	SER	0	0.029	0.004	26.625	0.015	0.015	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.857	0.902	27.322	0.017	0.017	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.920	0.974	26.594	0.059	0.059	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.029	0.017	20.717	0.004	0.004	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.027	0.012	23.869	0.021	0.021	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.015	-0.007	25.756	0.026	0.026	0.000	0.000	0.000	0.000
166	B	429	LEU	0	-0.005	-0.003	22.443	0.011	0.011	0.000	0.000	0.000	0.000
167	B	430	LEU	0	0.017	0.014	19.677	0.017	0.017	0.000	0.000	0.000	0.000
168	B	431	ASN	0	0.023	0.005	22.338	0.049	0.049	0.000	0.000	0.000	0.000
169	B	432	ALA	0	0.024	0.031	24.415	0.012	0.012	0.000	0.000	0.000	0.000
170	B	433	VAL	0	0.013	0.004	18.234	0.009	0.009	0.000	0.000	0.000	0.000
171	B	434	THR	0	-0.013	-0.008	21.677	0.044	0.044	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.962	-0.988	22.577	0.177	0.177	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.022	-0.017	22.125	0.000	0.000	0.000	0.000	0.000	0.000
174	B	437	LEU	0	-0.022	-0.014	18.857	0.014	0.014	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.013	-0.001	21.962	0.017	0.017	0.000	0.000	0.000	0.000
176	B	439	TRP	0	0.012	0.008	25.118	0.000	0.000	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.051	-0.032	21.090	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	441	ILE	0	0.028	0.012	21.745	0.003	0.003	0.000	0.000	0.000	0.000
179	B	442	ALA	0	0.022	0.051	24.881	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.856	0.938	25.630	-0.243	-0.243	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.095	-0.068	25.712	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	445	GLY	0	0.006	0.001	27.661	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.044	0.002	26.885	-0.010	-0.010	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.057	0.012	31.013	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.064	0.021	31.469	0.019	0.019	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.045	0.006	31.460	0.020	0.020	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.061	0.024	29.023	0.010	0.010	0.000	0.000	0.000	0.000
188	B	451	GLN	0	-0.035	-0.001	27.312	0.028	0.028	0.000	0.000	0.000	0.000
189	B	452	SER	0	0.010	0.008	26.362	0.019	0.019	0.000	0.000	0.000	0.000
190	B	453	MET	0	-0.004	-0.005	26.347	0.027	0.027	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.822	0.901	20.105	-0.517	-0.517	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.019	0.008	21.692	0.052	0.052	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.032	0.012	21.453	0.036	0.036	0.000	0.000	0.000	0.000
194	B	457	ASN	0	-0.029	-0.026	21.198	0.045	0.045	0.000	0.000	0.000	0.000
195	B	458	LEU	0	-0.022	-0.004	16.868	0.082	0.082	0.000	0.000	0.000	0.000
196	B	459	LEU	0	0.027	0.008	16.650	0.087	0.087	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.052	-0.016	17.559	0.032	0.032	0.000	0.000	0.000	0.000
198	B	461	LEU	0	-0.011	-0.001	14.175	0.035	0.035	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.015	0.006	12.756	0.183	0.183	0.000	0.000	0.000	0.000
200	B	463	SER	0	0.002	0.013	13.247	0.046	0.046	0.000	0.000	0.000	0.000
201	B	464	HIS	0	0.026	0.010	12.943	0.031	0.031	0.000	0.000	0.000	0.000
202	B	465	VAL	0	0.007	0.007	7.834	0.298	0.298	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.912	0.931	8.742	-0.368	-0.368	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.035	-0.015	10.415	-0.013	-0.013	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.054	0.007	6.112	-0.098	-0.098	0.000	0.000	0.000	0.000
206	B	469	SER	0	-0.011	-0.012	5.910	0.772	0.772	0.000	0.000	0.000	0.000
207	B	470	ASN	0	0.047	0.017	7.378	-0.137	-0.137	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.879	0.938	6.726	-0.526	-0.526	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.047	0.021	3.303	-1.689	-0.916	0.130	-0.335	-0.569	0.002
210	B	473	MET	0	0.013	-0.004	3.860	-3.197	-2.121	0.109	-0.249	-0.936	-0.001
211	B	474	GLU	-1	-0.941	-0.963	6.247	-0.962	-0.962	0.000	0.000	0.000	0.000
212	B	475	HIS	0	-0.021	0.035	1.554	-26.228	-46.896	41.747	-14.804	-6.274	-0.075
213	B	476	LEU	0	0.052	0.030	2.060	-4.458	-1.325	2.944	-1.609	-4.468	0.003
214	B	477	LEU	0	0.035	0.017	3.408	-0.264	-0.376	0.130	0.443	-0.461	0.003
215	B	478	ASN	0	-0.012	-0.002	5.616	0.224	0.224	0.000	0.000	0.000	0.000
216	B	479	MET	0	0.040	0.005	3.358	0.243	0.757	0.019	-0.130	-0.403	0.000
217	B	480	LYS	1	0.938	0.992	6.028	1.116	1.116	0.000	0.000	0.000	0.000
218	B	481	CYS	0	-0.061	-0.026	8.371	0.142	0.142	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.868	0.938	9.023	1.321	1.321	0.000	0.000	0.000	0.000
220	B	483	ASN	0	-0.065	-0.027	10.907	0.048	0.048	0.000	0.000	0.000	0.000
221	B	484	VAL	0	0.009	0.016	7.401	0.081	0.081	0.000	0.000	0.000	0.000
222	B	485	VAL	0	-0.033	-0.033	5.834	0.110	0.110	0.000	0.000	0.000	0.000
223	B	486	PRO	0	-0.046	-0.011	8.837	-0.014	-0.014	0.000	0.000	0.000	0.000
224	B	487	VAL	0	0.024	0.003	6.328	-0.121	-0.121	0.000	0.000	0.000	0.000
225	B	488	TYR	0	-0.012	-0.040	9.015	0.137	0.137	0.000	0.000	0.000	0.000
226	B	489	ASP	-1	-0.881	-0.937	11.528	-1.097	-1.097	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.063	0.033	10.569	0.051	0.051	0.000	0.000	0.000	0.000
228	B	491	LEU	0	0.018	0.009	5.248	0.046	0.046	0.000	0.000	0.000	0.000
229	B	492	LEU	0	-0.058	-0.018	8.866	0.178	0.178	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.953	-0.976	10.682	-0.538	-0.538	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.022	-0.016	9.358	0.106	0.106	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.088	-0.047	6.848	0.127	0.127	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.121	-0.070	9.710	0.026	0.026	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.904	-0.916	13.083	-0.189	-0.189	0.000	0.000	0.000	0.000

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