FMO DATABASE

FMODB ID: X18ZP

Calculation Name: 1U3Q-C-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: C

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	-3032500.009154
FMO2-HF: Nuclear repulsion	2936100.679154
FMO2-HF: Total energy	-96399.33
FMO2-MP2: Total energy	-96669.646505

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.
-113.931	-98.803	72.440	-35.567	-51.999	0.095

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

Summations of interaction energy for fragment #235(C: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.
-113.931	-98.803	72.44	-35.567	-51.999	-0.095

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.093 / q_NPA : -0.122

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	C	264	SER	1	0.858	0.917	29.694	0.013	0.013	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.184	0.071	26.443	-0.022	-0.022	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.927	-0.950	25.426	0.018	0.018	0.000	0.000	0.000	0.000
4	C	267	GLN	0	0.035	-0.017	25.911	-0.006	-0.006	0.000	0.000	0.000	0.000
5	C	268	LEU	0	0.024	0.029	21.474	-0.027	-0.027	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.044	0.019	20.571	-0.021	-0.021	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.048	-0.004	20.790	-0.025	-0.025	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.009	-0.005	21.261	-0.032	-0.032	0.000	0.000	0.000	0.000
9	C	272	LEU	0	-0.052	-0.023	17.132	-0.059	-0.059	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.028	-0.017	16.538	-0.048	-0.048	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.950	-0.978	17.031	-0.333	-0.333	0.000	0.000	0.000	0.000
12	C	275	ALA	0	-0.073	-0.044	16.016	-0.086	-0.086	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.794	-0.879	11.293	-0.771	-0.771	0.000	0.000	0.000	0.000
14	C	277	PRO	0	-0.083	-0.020	8.861	-0.062	-0.062	0.000	0.000	0.000	0.000
15	C	278	PRO	0	-0.005	-0.005	10.316	0.074	0.074	0.000	0.000	0.000	0.000
16	C	279	HIS	0	0.036	0.004	8.050	-0.623	-0.623	0.000	0.000	0.000	0.000
17	C	280	VAL	0	0.016	0.021	5.627	0.472	0.472	0.000	0.000	0.000	0.000
18	C	281	LEU	0	-0.046	-0.023	7.631	0.225	0.225	0.000	0.000	0.000	0.000
19	C	282	ILE	0	-0.054	-0.040	6.615	-0.214	-0.214	0.000	0.000	0.000	0.000
20	C	283	SER	0	0.045	0.027	9.770	0.206	0.206	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.823	0.894	11.792	-0.783	-0.783	0.000	0.000	0.000	0.000
22	C	285	PRO	0	0.001	0.012	12.394	-0.075	-0.075	0.000	0.000	0.000	0.000
23	C	286	SER	0	0.001	-0.005	15.266	0.072	0.072	0.000	0.000	0.000	0.000
24	C	287	ALA	0	-0.005	-0.018	17.995	-0.012	-0.012	0.000	0.000	0.000	0.000
25	C	288	PRO	0	-0.034	-0.006	16.933	0.027	0.027	0.000	0.000	0.000	0.000
26	C	289	PHE	0	0.037	0.014	10.673	-0.026	-0.026	0.000	0.000	0.000	0.000
27	C	290	THR	0	0.020	0.021	13.563	0.023	0.023	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.823	-0.934	9.087	-0.496	-0.496	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.033	0.018	9.000	-0.036	-0.036	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.013	0.000	9.506	-0.048	-0.048	0.000	0.000	0.000	0.000
31	C	294	MET	0	0.002	0.017	6.933	-0.111	-0.111	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.069	0.042	2.736	-2.134	-0.439	0.509	-0.644	-1.560	0.008
33	C	296	MET	0	-0.018	0.057	5.089	-0.873	-0.736	-0.001	-0.003	-0.132	0.000
34	C	297	SER	0	0.006	-0.027	7.629	-0.587	-0.587	0.000	0.000	0.000	0.000
35	C	298	LEU	0	-0.010	-0.011	2.396	-3.657	-1.048	1.040	-0.888	-2.761	0.006
36	C	299	THR	0	0.050	-0.006	3.210	-5.968	-4.193	0.090	-0.748	-1.116	-0.006
37	C	300	LYS	1	0.945	0.992	5.102	1.319	1.459	-0.001	-0.011	-0.128	0.000
38	C	301	LEU	0	-0.055	-0.029	2.178	-1.060	0.704	1.635	-0.896	-2.502	0.004
39	C	302	ALA	0	0.044	0.009	2.418	-4.368	-2.203	1.118	-1.210	-2.073	-0.003
40	C	303	ASP	-1	-0.871	-0.938	3.209	-0.917	-1.102	0.076	0.253	-0.144	0.000
41	C	304	LYS	1	0.925	0.950	6.628	3.354	3.354	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.814	-0.876	1.452	-49.147	-65.239	37.964	-16.678	-5.194	-0.117
43	C	306	LEU	0	0.004	0.002	5.618	1.439	1.439	0.000	0.000	0.000	0.000
44	C	307	VAL	0	0.019	0.024	7.995	0.771	0.771	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.003	-0.008	7.756	0.762	0.762	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.028	0.016	6.824	0.597	0.597	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.054	0.038	9.875	0.459	0.459	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.078	-0.055	12.957	0.265	0.265	0.000	0.000	0.000	0.000
49	C	312	TRP	0	-0.028	-0.017	11.550	0.144	0.144	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.043	0.011	13.710	0.166	0.166	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.934	0.958	15.424	0.749	0.749	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.918	0.976	16.608	0.797	0.797	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.018	0.008	15.423	0.076	0.076	0.000	0.000	0.000	0.000
54	C	317	PRO	0	-0.011	-0.020	19.512	0.009	0.009	0.000	0.000	0.000	0.000
55	C	318	GLY	0	0.076	0.037	23.346	0.034	0.034	0.000	0.000	0.000	0.000
56	C	319	PHE	0	-0.001	0.001	17.418	0.006	0.006	0.000	0.000	0.000	0.000
57	C	320	VAL	0	-0.004	-0.015	21.287	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.989	-0.994	23.047	-0.172	-0.172	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.072	-0.006	21.677	0.030	0.030	0.000	0.000	0.000	0.000
60	C	323	SER	0	-0.017	-0.038	25.395	-0.038	-0.038	0.000	0.000	0.000	0.000
61	C	324	LEU	0	0.052	0.000	23.615	-0.007	-0.007	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.023	-0.006	22.444	-0.031	-0.031	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.746	-0.806	22.518	-0.073	-0.073	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.075	-0.036	19.525	-0.039	-0.039	0.000	0.000	0.000	0.000
65	C	328	VAL	0	0.038	0.011	17.600	-0.040	-0.040	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.930	0.982	17.569	0.041	0.041	0.000	0.000	0.000	0.000
67	C	330	LEU	0	-0.033	-0.028	17.497	0.068	0.068	0.000	0.000	0.000	0.000
68	C	331	LEU	0	-0.001	-0.001	12.524	0.052	0.052	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.906	-0.965	12.933	-0.346	-0.346	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.051	-0.016	13.436	0.173	0.173	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.050	-0.020	11.936	0.142	0.142	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.068	0.019	4.930	0.387	0.387	0.000	0.000	0.000	0.000
73	C	336	MET	0	0.043	0.030	4.070	-1.505	0.678	0.324	-0.515	-1.993	0.003
74	C	337	GLU	-1	-0.819	-0.904	5.444	2.844	2.968	-0.001	-0.007	-0.117	0.000
75	C	338	VAL	0	-0.036	-0.026	7.025	0.326	0.326	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.027	-0.004	2.603	-2.881	-0.042	2.108	-1.306	-3.641	0.007
77	C	340	MET	0	-0.027	0.001	2.343	-6.020	-2.366	4.123	-1.995	-5.782	0.001
78	C	341	MET	0	0.027	0.025	3.850	-0.702	-0.541	0.006	-0.001	-0.165	0.000
79	C	342	GLY	0	-0.002	-0.001	5.256	-0.297	-0.297	0.000	0.000	0.000	0.000
80	C	343	LEU	0	-0.030	-0.016	1.966	-2.321	-1.519	4.794	-1.432	-4.164	0.011
81	C	344	MET	0	-0.049	-0.018	3.935	-0.980	-0.705	0.003	-0.077	-0.201	0.000
82	C	345	TRP	0	0.003	0.006	7.248	-0.335	-0.335	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.808	0.902	2.532	-2.754	-1.173	0.465	-0.724	-1.321	0.009
84	C	347	SER	0	-0.019	-0.020	7.144	-0.117	-0.117	0.000	0.000	0.000	0.000
85	C	348	ILE	0	0.004	0.023	9.816	0.001	0.001	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.934	-0.953	12.495	0.705	0.705	0.000	0.000	0.000	0.000
87	C	350	HIS	0	-0.061	-0.026	12.298	-0.156	-0.156	0.000	0.000	0.000	0.000
88	C	351	PRO	0	-0.007	-0.020	13.793	0.249	0.249	0.000	0.000	0.000	0.000
89	C	352	GLY	0	-0.003	0.002	14.433	-0.111	-0.111	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.943	0.985	12.263	-1.014	-1.014	0.000	0.000	0.000	0.000
91	C	354	LEU	0	0.018	0.016	6.002	0.177	0.177	0.000	0.000	0.000	0.000
92	C	355	ILE	0	-0.021	-0.019	8.049	-0.254	-0.254	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.053	0.029	2.969	-5.179	-1.171	1.401	-1.127	-4.282	0.013
94	C	357	ALA	0	0.031	0.013	4.726	-1.915	-1.779	-0.001	-0.011	-0.125	0.000
95	C	358	PRO	0	-0.039	-0.017	7.482	0.439	0.439	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.914	-0.958	10.946	-0.047	-0.047	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.062	-0.018	6.658	-0.039	-0.039	0.000	0.000	0.000	0.000
98	C	361	VAL	0	-0.023	-0.023	8.973	0.453	0.453	0.000	0.000	0.000	0.000
99	C	362	LEU	0	-0.024	-0.002	8.186	-0.230	-0.230	0.000	0.000	0.000	0.000
100	C	363	ASP	-1	-0.867	-0.950	11.347	1.395	1.395	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.956	0.986	11.434	-1.304	-1.304	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.915	-0.970	11.825	1.119	1.119	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.767	-0.864	12.415	0.877	0.877	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.026	0.002	9.495	-0.022	-0.022	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.837	0.919	9.605	-1.024	-1.024	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.055	-0.021	11.354	-0.161	-0.161	0.000	0.000	0.000	0.000
107	C	370	VAL	0	-0.009	-0.005	5.185	-0.178	-0.178	0.000	0.000	0.000	0.000
108	C	371	GLU	-1	-0.913	-0.954	8.368	-0.314	-0.314	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.011	-0.006	7.078	-0.607	-0.607	0.000	0.000	0.000	0.000
110	C	373	ILE	0	-0.015	0.002	3.334	-1.441	-0.081	0.216	-0.456	-1.119	0.004
111	C	374	LEU	0	-0.024	-0.022	5.869	1.502	1.502	0.000	0.000	0.000	0.000
112	C	375	GLU	-1	-0.898	-0.950	8.583	1.226	1.226	0.000	0.000	0.000	0.000
113	C	376	ILE	0	-0.005	0.004	2.512	-1.750	-0.259	0.926	-0.512	-1.904	0.006
114	C	377	PHE	0	0.004	-0.001	4.403	0.790	1.242	0.000	-0.041	-0.412	0.000
115	C	378	ASP	-1	-0.814	-0.909	7.156	1.842	1.842	0.000	0.000	0.000	0.000
116	C	379	MET	0	-0.041	-0.010	7.522	0.070	0.070	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.037	0.013	2.885	-2.098	-0.709	0.222	-0.361	-1.249	0.003
118	C	381	LEU	0	0.015	0.024	7.545	-0.758	-0.758	0.000	0.000	0.000	0.000
119	C	382	ALA	0	0.001	0.003	10.494	-0.469	-0.469	0.000	0.000	0.000	0.000
120	C	383	THR	0	0.002	-0.014	9.804	-0.452	-0.452	0.000	0.000	0.000	0.000
121	C	384	THR	0	0.006	-0.013	8.888	-0.308	-0.308	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.051	-0.035	11.366	-0.412	-0.412	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.922	0.971	14.443	-1.242	-1.242	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.035	0.001	11.138	-0.238	-0.238	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.915	0.958	13.795	-1.603	-1.603	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.961	-0.971	16.389	0.663	0.663	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.087	-0.036	17.957	-0.114	-0.114	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.952	0.965	18.873	-0.627	-0.627	0.000	0.000	0.000	0.000
129	C	392	LEU	0	-0.050	-0.009	12.820	-0.081	-0.081	0.000	0.000	0.000	0.000
130	C	393	GLN	0	0.000	-0.004	16.982	-0.076	-0.076	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.060	0.017	14.839	0.100	0.100	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.971	0.971	16.153	-0.101	-0.101	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.745	-0.848	17.609	0.460	0.460	0.000	0.000	0.000	0.000
134	C	397	TYR	0	0.038	0.026	8.917	0.040	0.040	0.000	0.000	0.000	0.000
135	C	398	LEU	0	0.008	0.014	13.370	0.009	0.009	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.061	-0.019	15.062	-0.066	-0.066	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.012	-0.010	12.736	-0.011	-0.011	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.854	0.901	8.919	0.655	0.655	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.010	0.008	12.397	-0.043	-0.043	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.031	-0.016	15.344	-0.025	-0.025	0.000	0.000	0.000	0.000
141	C	404	ILE	0	-0.015	0.000	10.463	-0.009	-0.009	0.000	0.000	0.000	0.000
142	C	405	LEU	0	0.015	0.003	13.457	0.003	0.003	0.000	0.000	0.000	0.000
143	C	406	LEU	0	-0.024	-0.014	14.769	-0.005	-0.005	0.000	0.000	0.000	0.000
144	C	407	ASN	0	0.009	-0.006	17.412	-0.079	-0.079	0.000	0.000	0.000	0.000
145	C	408	SER	0	-0.054	-0.011	14.602	0.034	0.034	0.000	0.000	0.000	0.000
146	C	409	SER	0	-0.032	0.001	16.489	0.050	0.050	0.000	0.000	0.000	0.000
147	C	410	MET	0	0.015	0.007	19.357	0.011	0.011	0.000	0.000	0.000	0.000
148	C	411	TYR	0	-0.024	-0.017	20.743	-0.028	-0.028	0.000	0.000	0.000	0.000
149	C	412	PRO	0	0.008	0.020	22.844	-0.017	-0.017	0.000	0.000	0.000	0.000
150	C	413	LEU	0	0.033	0.012	25.104	-0.004	-0.004	0.000	0.000	0.000	0.000
151	C	414	VAL	0	-0.002	-0.004	26.855	0.022	0.022	0.000	0.000	0.000	0.000
152	C	415	THR	0	-0.015	-0.025	29.540	-0.009	-0.009	0.000	0.000	0.000	0.000
153	C	416	ALA	0	0.021	0.032	28.971	-0.008	-0.008	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.035	-0.018	31.077	0.021	0.021	0.000	0.000	0.000	0.000
155	C	418	GLN	0	0.043	0.015	33.883	-0.010	-0.010	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.842	-0.926	35.901	-0.037	-0.037	0.000	0.000	0.000	0.000
157	C	420	ALA	0	-0.012	0.018	33.250	-0.009	-0.009	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.846	-0.927	31.866	-0.076	-0.076	0.000	0.000	0.000	0.000
159	C	422	SER	0	-0.023	-0.044	26.619	0.008	0.008	0.000	0.000	0.000	0.000
160	C	423	SER	0	0.020	0.011	27.484	0.012	0.012	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.861	0.902	28.111	0.033	0.033	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.898	0.961	27.690	0.105	0.105	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.055	0.039	21.513	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	427	ALA	0	-0.002	-0.002	24.899	0.021	0.021	0.000	0.000	0.000	0.000
165	C	428	HIS	0	-0.033	-0.023	26.881	0.028	0.028	0.000	0.000	0.000	0.000
166	C	429	LEU	0	-0.004	-0.010	22.229	0.009	0.009	0.000	0.000	0.000	0.000
167	C	430	LEU	0	-0.004	0.003	19.807	0.005	0.005	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.040	0.001	23.016	0.028	0.028	0.000	0.000	0.000	0.000
169	C	432	ALA	0	0.069	0.034	25.225	0.013	0.013	0.000	0.000	0.000	0.000
170	C	433	VAL	0	-0.019	-0.009	18.939	0.001	0.001	0.000	0.000	0.000	0.000
171	C	434	THR	0	-0.028	-0.027	22.130	0.046	0.046	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.901	-0.960	23.356	0.149	0.149	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.080	-0.036	22.322	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.012	0.011	19.248	0.007	0.007	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.025	0.018	22.261	0.013	0.013	0.000	0.000	0.000	0.000
176	C	439	TRP	0	0.016	0.009	25.171	0.003	0.003	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.020	-0.015	21.258	-0.007	-0.007	0.000	0.000	0.000	0.000
178	C	441	ILE	0	-0.003	0.001	22.248	0.009	0.009	0.000	0.000	0.000	0.000
179	C	442	ALA	0	0.009	0.017	24.979	0.001	0.001	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.821	0.919	26.600	-0.131	-0.131	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.067	-0.043	25.763	-0.007	-0.007	0.000	0.000	0.000	0.000
182	C	445	GLY	0	0.002	0.006	27.768	0.000	0.000	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.033	0.001	26.850	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.033	0.000	31.004	-0.013	-0.013	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.048	0.022	31.558	0.014	0.014	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.028	-0.002	32.039	0.031	0.031	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.017	-0.007	28.983	0.005	0.005	0.000	0.000	0.000	0.000
188	C	451	GLN	0	0.018	0.016	27.629	0.031	0.031	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.026	0.014	26.773	0.017	0.017	0.000	0.000	0.000	0.000
190	C	453	MET	0	-0.017	0.002	26.666	0.037	0.037	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.770	0.871	20.289	-0.480	-0.480	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.040	0.026	22.099	0.055	0.055	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.012	0.003	21.981	0.047	0.047	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.037	-0.032	21.048	0.075	0.075	0.000	0.000	0.000	0.000
195	C	458	LEU	0	-0.016	-0.007	17.255	0.106	0.106	0.000	0.000	0.000	0.000
196	C	459	LEU	0	0.034	0.007	17.050	0.112	0.112	0.000	0.000	0.000	0.000
197	C	460	MET	0	-0.011	0.000	18.296	0.053	0.053	0.000	0.000	0.000	0.000
198	C	461	LEU	0	-0.045	-0.017	14.501	0.076	0.076	0.000	0.000	0.000	0.000
199	C	462	LEU	0	0.034	0.018	13.657	0.275	0.275	0.000	0.000	0.000	0.000
200	C	463	SER	0	0.014	0.012	13.730	0.115	0.115	0.000	0.000	0.000	0.000
201	C	464	HIS	0	-0.025	-0.006	12.563	0.167	0.167	0.000	0.000	0.000	0.000
202	C	465	VAL	0	0.026	0.011	8.370	0.384	0.384	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.884	0.930	8.915	-0.461	-0.461	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.059	-0.035	10.271	-0.086	-0.086	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.027	0.004	5.984	-0.128	-0.128	0.000	0.000	0.000	0.000
206	C	469	SER	0	0.031	-0.002	5.661	1.029	1.029	0.000	0.000	0.000	0.000
207	C	470	ASN	0	0.022	0.010	6.849	-0.215	-0.215	0.000	0.000	0.000	0.000
208	C	471	LYS	1	0.996	0.998	6.653	-1.207	-1.207	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.023	0.003	2.757	-2.010	-1.110	0.329	-0.461	-0.768	0.002
210	C	473	MET	0	0.033	0.023	3.433	-4.629	-3.864	0.054	-0.090	-0.729	-0.002
211	C	474	GLU	-1	-0.921	-0.942	5.984	-0.476	-0.476	0.000	0.000	0.000	0.000
212	C	475	HIS	0	-0.026	-0.008	1.892	-18.855	-23.065	13.199	-4.433	-4.557	-0.051
213	C	476	LEU	0	0.008	-0.004	2.336	-2.901	-0.232	1.794	-1.123	-3.340	0.006
214	C	477	LEU	0	0.056	0.033	3.725	-0.033	0.314	0.048	-0.051	-0.344	0.001
215	C	478	ASN	0	0.047	0.012	6.910	0.490	0.490	0.000	0.000	0.000	0.000
216	C	479	MET	0	-0.047	-0.020	4.156	0.277	0.471	0.000	-0.019	-0.176	0.000
217	C	480	LYS	1	0.958	0.992	6.937	0.848	0.848	0.000	0.000	0.000	0.000
218	C	481	CYS	0	-0.068	-0.034	9.100	0.124	0.124	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.837	0.942	10.050	0.702	0.702	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.047	-0.052	11.663	0.070	0.070	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.032	-0.001	9.055	0.036	0.036	0.000	0.000	0.000	0.000
222	C	485	VAL	0	-0.045	-0.043	6.448	0.044	0.044	0.000	0.000	0.000	0.000
223	C	486	PRO	0	-0.042	0.009	9.320	0.015	0.015	0.000	0.000	0.000	0.000
224	C	487	VAL	0	0.025	0.004	9.290	-0.123	-0.123	0.000	0.000	0.000	0.000
225	C	488	TYR	0	-0.061	-0.043	7.892	0.173	0.173	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.870	-0.949	12.220	-1.469	-1.469	0.000	0.000	0.000	0.000
227	C	490	LEU	0	-0.015	0.005	11.159	0.138	0.138	0.000	0.000	0.000	0.000
228	C	491	LEU	0	0.015	-0.010	5.733	0.094	0.094	0.000	0.000	0.000	0.000
229	C	492	LEU	0	-0.072	-0.037	10.068	0.267	0.267	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.925	-0.970	11.811	-0.452	-0.452	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.042	-0.013	10.339	0.105	0.105	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.065	-0.046	6.410	0.198	0.198	0.000	0.000	0.000	0.000
233	C	496	ASN	0	-0.081	-0.036	10.480	0.094	0.094	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.924	-0.927	13.837	-0.042	-0.042	0.000	0.000	0.000	0.000

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