FMO DATABASE

FMODB ID: PKM3P

Calculation Name: 1U3Q-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 4-(6-hydroxy-benzo[d]isoxazol-3-yl)benzene-1,3-diol

ligand 3-letter code: 272

PDB ID: 1U3Q

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	-3040322.328487
FMO2-HF: Nuclear repulsion	2943923.073847
FMO2-HF: Total energy	-96399.25464
FMO2-MP2: Total energy	-96669.692081

3D Structure

Snapshot

Ligand structure

272

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.
-112.648	-83.610	51.351	-29.078	-51.312	0.075

Interactive mode: IFIE and PIEDA for fragment #235(B:501:272)

Summations of interaction energy for fragment #235(B:501:272)

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.
-112.648	-83.61	51.351	-29.078	-51.312	-0.075

Interaction energy analysis for fragmet #235(B:501:272)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.076 / q_NPA : -0.090

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	0.858	0.915	29.279	-0.035	-0.035	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.160	0.068	26.635	-0.017	-0.017	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.912	-0.943	25.581	0.049	0.049	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.027	-0.005	25.837	-0.004	-0.004	0.000	0.000	0.000	0.000
5	B	268	LEU	0	0.004	0.029	22.244	-0.030	-0.030	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.033	0.002	20.695	-0.019	-0.019	0.000	0.000	0.000	0.000
7	B	270	LEU	0	-0.043	-0.034	20.742	-0.019	-0.019	0.000	0.000	0.000	0.000
8	B	271	THR	0	0.017	0.014	20.976	-0.042	-0.042	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.006	-0.007	17.072	-0.053	-0.053	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.048	-0.029	16.570	-0.038	-0.038	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-1.007	-1.002	17.206	-0.488	-0.488	0.000	0.000	0.000	0.000
12	B	275	ALA	0	0.015	-0.007	16.208	-0.075	-0.075	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.826	-0.891	11.391	-0.574	-0.574	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.063	-0.012	8.603	-0.096	-0.096	0.000	0.000	0.000	0.000
15	B	278	PRO	0	0.001	0.004	10.881	0.121	0.121	0.000	0.000	0.000	0.000
16	B	279	HIS	0	0.018	-0.005	9.123	-0.648	-0.648	0.000	0.000	0.000	0.000
17	B	280	VAL	0	0.007	0.009	5.647	0.358	0.358	0.000	0.000	0.000	0.000
18	B	281	LEU	0	-0.024	-0.025	8.427	0.180	0.180	0.000	0.000	0.000	0.000
19	B	282	ILE	0	-0.074	-0.023	6.914	0.106	0.106	0.000	0.000	0.000	0.000
20	B	283	SER	0	0.026	0.012	10.245	0.065	0.065	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.895	0.957	12.011	-0.398	-0.398	0.000	0.000	0.000	0.000
22	B	285	PRO	0	-0.039	-0.019	12.338	0.006	0.006	0.000	0.000	0.000	0.000
23	B	286	SER	0	-0.020	0.001	15.558	0.092	0.092	0.000	0.000	0.000	0.000
24	B	287	ALA	0	0.016	0.012	18.425	0.052	0.052	0.000	0.000	0.000	0.000
25	B	288	PRO	0	0.014	-0.008	16.502	-0.012	-0.012	0.000	0.000	0.000	0.000
26	B	289	PHE	0	0.023	0.021	10.602	-0.076	-0.076	0.000	0.000	0.000	0.000
27	B	290	THR	0	-0.002	0.003	12.757	0.025	0.025	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.755	-0.888	8.718	-0.596	-0.596	0.000	0.000	0.000	0.000
29	B	292	ALA	0	0.024	-0.006	8.718	-0.023	-0.023	0.000	0.000	0.000	0.000
30	B	293	SER	0	-0.030	-0.013	9.438	-0.104	-0.104	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.040	0.020	6.381	-0.202	-0.202	0.000	0.000	0.000	0.000
32	B	295	MET	0	0.027	0.028	3.613	-2.110	-0.469	0.326	-0.580	-1.388	0.006
33	B	296	MET	0	0.012	0.035	4.876	-1.016	-0.858	-0.001	-0.005	-0.152	0.000
34	B	297	SER	0	0.010	-0.014	7.477	-0.522	-0.522	0.000	0.000	0.000	0.000
35	B	298	LEU	0	-0.026	-0.017	2.270	-4.511	-1.503	1.908	-1.260	-3.656	0.010
36	B	299	THR	0	-0.002	-0.007	2.961	-7.254	-4.841	0.181	-1.047	-1.548	-0.010
37	B	300	LYS	1	0.961	0.988	4.985	1.742	1.878	-0.001	-0.011	-0.124	0.000
38	B	301	LEU	0	-0.082	-0.042	2.446	0.082	1.796	0.544	-0.601	-1.657	0.000
39	B	302	ALA	0	0.075	0.024	2.658	-3.815	-1.862	0.644	-0.906	-1.691	-0.001
40	B	303	ASP	-1	-0.801	-0.903	3.396	-0.725	-0.759	0.045	0.069	-0.080	0.000
41	B	304	LYS	1	0.937	0.964	6.538	3.905	3.905	0.000	0.000	0.000	0.000
42	B	305	GLU	-1	-0.840	-0.898	1.531	-48.332	-57.488	25.933	-11.629	-5.147	-0.107
43	B	306	LEU	0	-0.004	0.015	5.864	1.397	1.397	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.019	0.025	8.160	0.714	0.714	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.020	-0.024	8.273	0.644	0.644	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.033	-0.009	6.940	0.569	0.569	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.060	0.033	9.989	0.433	0.433	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.054	-0.041	13.230	0.245	0.245	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.032	-0.011	11.876	0.141	0.141	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.060	0.029	13.840	0.151	0.151	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.906	0.946	15.532	0.651	0.651	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.898	0.976	16.015	0.757	0.757	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.018	0.005	15.456	0.067	0.067	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.011	-0.028	19.620	0.002	0.002	0.000	0.000	0.000	0.000
55	B	318	GLY	0	0.066	0.033	23.307	0.031	0.031	0.000	0.000	0.000	0.000
56	B	319	PHE	0	0.015	0.014	17.599	0.007	0.007	0.000	0.000	0.000	0.000
57	B	320	VAL	0	-0.002	-0.013	21.638	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-0.983	-0.985	23.473	-0.094	-0.094	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.076	-0.016	21.869	0.024	0.024	0.000	0.000	0.000	0.000
60	B	323	SER	0	-0.040	-0.033	25.481	-0.038	-0.038	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.038	0.004	23.398	0.000	0.000	0.000	0.000	0.000	0.000
62	B	325	PHE	0	0.040	0.007	22.402	-0.018	-0.018	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.783	-0.840	22.305	0.026	0.026	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.090	-0.044	19.556	-0.023	-0.023	0.000	0.000	0.000	0.000
65	B	328	VAL	0	0.041	0.012	17.816	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.978	1.010	17.651	-0.119	-0.119	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.037	-0.018	17.177	0.071	0.071	0.000	0.000	0.000	0.000
68	B	331	LEU	0	0.014	-0.002	12.586	0.109	0.109	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.884	-0.951	13.093	-0.050	-0.050	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.046	-0.013	13.839	0.148	0.148	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.081	-0.024	11.871	0.151	0.151	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.070	0.016	5.474	0.561	0.561	0.000	0.000	0.000	0.000
73	B	336	MET	0	0.022	0.018	3.710	-1.474	1.164	0.358	-0.550	-2.446	0.003
74	B	337	GLU	-1	-0.884	-0.956	5.598	3.328	3.431	-0.001	-0.008	-0.095	0.000
75	B	338	VAL	0	-0.020	-0.011	7.030	0.245	0.245	0.000	0.000	0.000	0.000
76	B	339	LEU	0	-0.016	0.003	2.539	-3.124	-0.435	2.956	-1.438	-4.207	0.013
77	B	340	MET	0	-0.014	0.005	2.362	-6.328	-3.946	5.776	-2.129	-6.029	0.008
78	B	341	MET	0	0.026	0.025	3.637	-0.886	-0.775	0.006	0.045	-0.162	0.000
79	B	342	GLY	0	0.008	0.006	5.323	-0.416	-0.416	0.000	0.000	0.000	0.000
80	B	343	LEU	0	-0.029	-0.014	2.362	-2.987	-0.823	1.403	-0.804	-2.763	0.007
81	B	344	MET	0	-0.051	-0.022	4.349	-0.801	-0.638	0.000	-0.028	-0.135	0.000
82	B	345	TRP	0	-0.013	-0.008	7.371	-0.434	-0.434	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.874	0.939	2.901	-1.715	-0.408	0.098	-0.535	-0.871	0.006
84	B	347	SER	0	0.021	0.014	7.433	-0.154	-0.154	0.000	0.000	0.000	0.000
85	B	348	ILE	0	-0.039	0.004	10.097	-0.012	-0.012	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.921	-0.952	12.661	0.642	0.642	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.061	-0.040	12.913	-0.146	-0.146	0.000	0.000	0.000	0.000
88	B	351	PRO	0	0.001	-0.002	13.703	0.246	0.246	0.000	0.000	0.000	0.000
89	B	352	GLY	0	0.006	0.005	14.512	-0.137	-0.137	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.934	0.969	12.461	-0.806	-0.806	0.000	0.000	0.000	0.000
91	B	354	LEU	0	0.006	0.017	6.166	0.245	0.245	0.000	0.000	0.000	0.000
92	B	355	ILE	0	-0.017	-0.020	8.120	-0.385	-0.385	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.043	0.012	3.126	-5.133	-1.044	1.019	-1.107	-4.002	0.014
94	B	357	ALA	0	0.011	-0.003	4.353	-2.799	-2.624	0.000	-0.020	-0.154	0.000
95	B	358	PRO	0	-0.020	-0.020	6.910	0.694	0.694	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.895	-0.941	10.633	-0.266	-0.266	0.000	0.000	0.000	0.000
97	B	360	LEU	0	-0.005	-0.006	6.507	-0.089	-0.089	0.000	0.000	0.000	0.000
98	B	361	VAL	0	-0.039	-0.010	8.791	0.315	0.315	0.000	0.000	0.000	0.000
99	B	362	LEU	0	-0.005	-0.011	7.803	-0.202	-0.202	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.865	-0.935	11.317	1.363	1.363	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.864	0.921	11.589	-1.379	-1.379	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.906	-0.963	11.974	1.048	1.048	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.853	-0.940	11.771	0.567	0.567	0.000	0.000	0.000	0.000
104	B	367	GLY	0	-0.007	-0.006	9.201	-0.079	-0.079	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.881	0.935	9.778	-0.981	-0.981	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.088	-0.038	10.581	-0.144	-0.144	0.000	0.000	0.000	0.000
107	B	370	VAL	0	-0.024	-0.020	5.197	-0.176	-0.176	0.000	0.000	0.000	0.000
108	B	371	GLU	-1	-0.880	-0.937	8.238	-0.523	-0.523	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.036	0.017	6.973	-0.613	-0.613	0.000	0.000	0.000	0.000
110	B	373	ILE	0	-0.016	-0.003	3.235	-1.782	-0.140	0.382	-0.554	-1.470	0.005
111	B	374	LEU	0	-0.017	-0.012	5.766	1.538	1.538	0.000	0.000	0.000	0.000
112	B	375	GLU	-1	-0.905	-0.946	8.295	1.042	1.042	0.000	0.000	0.000	0.000
113	B	376	ILE	0	0.009	0.000	2.620	-1.495	-0.105	0.945	-0.562	-1.773	0.006
114	B	377	PHE	0	0.015	-0.008	4.802	0.853	1.211	0.000	-0.024	-0.332	0.000
115	B	378	ASP	-1	-0.798	-0.888	7.096	1.931	1.931	0.000	0.000	0.000	0.000
116	B	379	MET	0	-0.046	-0.013	7.583	-0.034	-0.034	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.019	0.019	2.997	-2.032	-0.581	0.164	-0.402	-1.212	0.003
118	B	381	LEU	0	0.020	0.017	7.612	-0.752	-0.752	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.015	-0.005	10.516	-0.490	-0.490	0.000	0.000	0.000	0.000
120	B	383	THR	0	-0.013	-0.020	9.735	-0.493	-0.493	0.000	0.000	0.000	0.000
121	B	384	THR	0	-0.005	-0.012	9.073	-0.339	-0.339	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.050	-0.030	11.403	-0.436	-0.436	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.928	0.975	14.440	-1.488	-1.488	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.030	0.000	10.750	-0.241	-0.241	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.920	0.958	14.040	-1.582	-1.582	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.960	-0.963	16.484	0.634	0.634	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.039	-0.013	17.500	-0.114	-0.114	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.940	0.968	18.975	-0.663	-0.663	0.000	0.000	0.000	0.000
129	B	392	LEU	0	-0.020	0.004	12.947	-0.080	-0.080	0.000	0.000	0.000	0.000
130	B	393	GLN	0	0.010	0.006	16.905	-0.082	-0.082	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.062	0.023	13.499	-0.017	-0.017	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.961	0.976	15.765	-0.090	-0.090	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.737	-0.824	17.655	0.547	0.547	0.000	0.000	0.000	0.000
134	B	397	TYR	0	0.008	0.001	9.073	0.091	0.091	0.000	0.000	0.000	0.000
135	B	398	LEU	0	0.002	0.006	13.579	0.047	0.047	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.066	-0.008	15.072	-0.050	-0.050	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.052	0.013	12.854	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.860	0.914	8.877	0.343	0.343	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.006	0.014	12.527	-0.015	-0.015	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.059	-0.029	15.563	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.011	0.001	10.581	0.001	0.001	0.000	0.000	0.000	0.000
142	B	405	LEU	0	0.023	0.006	13.618	0.006	0.006	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.039	-0.009	14.916	-0.029	-0.029	0.000	0.000	0.000	0.000
144	B	407	ASN	0	-0.006	-0.009	17.493	-0.108	-0.108	0.000	0.000	0.000	0.000
145	B	408	SER	0	-0.035	-0.018	15.552	0.002	0.002	0.000	0.000	0.000	0.000
146	B	409	SER	0	-0.044	-0.033	17.614	-0.049	-0.049	0.000	0.000	0.000	0.000
147	B	410	MET	0	0.026	0.028	20.198	-0.028	-0.028	0.000	0.000	0.000	0.000
148	B	411	TYR	0	0.057	0.012	24.101	-0.038	-0.038	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.009	0.013	24.297	-0.027	-0.027	0.000	0.000	0.000	0.000
150	B	413	LEU	0	0.007	0.011	26.207	-0.020	-0.020	0.000	0.000	0.000	0.000
151	B	414	VAL	0	0.007	0.009	28.094	-0.020	-0.020	0.000	0.000	0.000	0.000
152	B	415	THR	0	-0.076	-0.046	30.321	-0.010	-0.010	0.000	0.000	0.000	0.000
153	B	416	ALA	0	-0.012	0.003	30.909	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	417	THR	0	-0.045	-0.015	32.751	-0.018	-0.018	0.000	0.000	0.000	0.000
155	B	418	GLN	0	-0.009	-0.006	30.423	-0.025	-0.025	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.850	-0.927	31.247	0.100	0.100	0.000	0.000	0.000	0.000
157	B	420	ALA	0	0.033	-0.001	31.760	-0.009	-0.009	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.934	-1.008	31.459	0.017	0.017	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.010	-0.049	26.584	0.007	0.007	0.000	0.000	0.000	0.000
160	B	423	SER	0	0.091	0.043	26.858	0.012	0.012	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.843	0.941	27.554	-0.020	-0.020	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.885	0.961	27.761	0.039	0.039	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.067	0.050	21.391	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.018	0.020	24.592	0.022	0.022	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.006	0.001	26.483	0.026	0.026	0.000	0.000	0.000	0.000
166	B	429	LEU	0	-0.009	-0.019	21.796	0.008	0.008	0.000	0.000	0.000	0.000
167	B	430	LEU	0	-0.011	-0.011	19.936	0.006	0.006	0.000	0.000	0.000	0.000
168	B	431	ASN	0	0.012	-0.005	22.747	0.049	0.049	0.000	0.000	0.000	0.000
169	B	432	ALA	0	0.031	0.027	24.913	0.008	0.008	0.000	0.000	0.000	0.000
170	B	433	VAL	0	-0.004	-0.007	18.580	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	434	THR	0	-0.022	-0.017	21.797	0.048	0.048	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.896	-0.955	22.985	0.207	0.207	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.070	-0.027	22.217	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	437	LEU	0	0.033	0.002	18.929	0.001	0.001	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.018	0.009	21.957	0.015	0.015	0.000	0.000	0.000	0.000
176	B	439	TRP	0	0.017	0.009	24.796	-0.006	-0.006	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.034	-0.028	21.058	-0.012	-0.012	0.000	0.000	0.000	0.000
178	B	441	ILE	0	-0.009	-0.001	21.821	0.005	0.005	0.000	0.000	0.000	0.000
179	B	442	ALA	0	0.047	0.024	24.789	-0.004	-0.004	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.764	0.885	26.690	-0.193	-0.193	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.037	-0.018	25.684	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	445	GLY	0	-0.001	0.001	27.480	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.033	-0.013	26.930	-0.008	-0.008	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.076	0.048	31.137	-0.013	-0.013	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.062	0.032	31.326	0.024	0.024	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.034	0.007	31.523	0.033	0.033	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.028	-0.011	29.129	0.003	0.003	0.000	0.000	0.000	0.000
188	B	451	GLN	0	-0.010	-0.001	27.212	0.035	0.035	0.000	0.000	0.000	0.000
189	B	452	SER	0	0.018	0.019	26.496	0.022	0.022	0.000	0.000	0.000	0.000
190	B	453	MET	0	-0.029	-0.015	26.490	0.042	0.042	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.734	0.827	20.024	-0.548	-0.548	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.029	0.025	21.935	0.062	0.062	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.006	-0.003	21.734	0.058	0.058	0.000	0.000	0.000	0.000
194	B	457	ASN	0	-0.041	-0.037	21.027	0.080	0.080	0.000	0.000	0.000	0.000
195	B	458	LEU	0	-0.018	0.004	16.803	0.116	0.116	0.000	0.000	0.000	0.000
196	B	459	LEU	0	0.041	0.014	16.858	0.140	0.140	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.014	-0.011	17.842	0.082	0.082	0.000	0.000	0.000	0.000
198	B	461	LEU	0	-0.007	0.000	14.371	0.064	0.064	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.007	0.001	13.423	0.298	0.298	0.000	0.000	0.000	0.000
200	B	463	SER	0	0.005	0.008	13.389	0.172	0.172	0.000	0.000	0.000	0.000
201	B	464	HIS	0	-0.013	-0.015	12.735	0.106	0.106	0.000	0.000	0.000	0.000
202	B	465	VAL	0	0.033	0.031	8.290	0.470	0.470	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.935	0.975	8.952	-0.692	-0.692	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.086	-0.046	10.204	-0.020	-0.020	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.046	0.011	6.173	-0.136	-0.136	0.000	0.000	0.000	0.000
206	B	469	SER	0	0.058	0.016	5.687	1.092	1.092	0.000	0.000	0.000	0.000
207	B	470	ASN	0	0.022	0.011	6.691	-0.254	-0.254	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.932	0.960	6.807	-1.578	-1.578	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.022	0.007	3.111	-1.704	-0.812	0.161	-0.353	-0.700	0.002
210	B	473	MET	0	0.013	0.007	3.546	-4.017	-3.178	0.065	-0.173	-0.731	-0.001
211	B	474	GLU	-1	-0.948	-0.961	6.242	-0.746	-0.746	0.000	0.000	0.000	0.000
212	B	475	HIS	0	-0.029	-0.014	2.159	-18.402	-15.461	4.135	-3.131	-3.945	-0.045
213	B	476	LEU	0	0.021	0.004	2.274	-3.677	-2.345	4.274	-1.301	-4.305	0.005
214	B	477	LEU	0	0.031	0.010	3.585	0.468	0.757	0.030	0.000	-0.319	0.001
215	B	478	ASN	0	0.037	0.017	6.273	0.247	0.247	0.000	0.000	0.000	0.000
216	B	479	MET	0	0.015	-0.025	3.855	0.676	0.926	0.001	-0.034	-0.218	0.000
217	B	480	LYS	1	1.003	1.023	6.379	1.180	1.180	0.000	0.000	0.000	0.000
218	B	481	CYS	0	-0.131	-0.067	8.421	0.194	0.194	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.790	0.933	8.706	1.330	1.330	0.000	0.000	0.000	0.000
220	B	483	ASN	0	-0.063	-0.050	11.572	0.045	0.045	0.000	0.000	0.000	0.000
221	B	484	VAL	0	-0.003	0.020	8.732	0.025	0.025	0.000	0.000	0.000	0.000
222	B	485	VAL	0	-0.047	-0.017	5.597	0.035	0.035	0.000	0.000	0.000	0.000
223	B	486	PRO	0	-0.009	-0.018	8.814	-0.040	-0.040	0.000	0.000	0.000	0.000
224	B	487	VAL	0	-0.028	-0.007	6.468	-0.131	-0.131	0.000	0.000	0.000	0.000
225	B	488	TYR	0	-0.034	-0.010	8.348	0.232	0.232	0.000	0.000	0.000	0.000
226	B	489	ASP	-1	-0.806	-0.910	11.029	-1.380	-1.380	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.023	0.019	9.672	0.162	0.162	0.000	0.000	0.000	0.000
228	B	491	LEU	0	-0.046	-0.028	5.167	0.097	0.097	0.000	0.000	0.000	0.000
229	B	492	LEU	0	-0.036	-0.017	9.353	0.359	0.359	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.963	-0.987	11.233	-0.601	-0.601	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.001	-0.008	10.074	0.182	0.182	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.067	-0.030	6.709	0.267	0.267	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.141	-0.075	10.650	0.083	0.083	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.939	-0.948	13.961	0.150	0.150	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(B:501:272)