FMO DATABASE

FMODB ID: PGJ1X

Calculation Name: 1U3Q-D-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: D

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	-3035643.492589
FMO2-HF: Nuclear repulsion	2939243.997373
FMO2-HF: Total energy	-96399.495216
FMO2-MP2: Total energy	-96669.805558

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.
-115.823	-101.519	75.080	-38.527	-50.859	0.078

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

Summations of interaction energy for fragment #235(D: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.
-115.823	-101.519	75.08	-38.527	-50.859	-0.078

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.079 / q_NPA : -0.112

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	D	264	SER	1	0.841	0.907	29.621	0.017	0.017	0.000	0.000	0.000	0.000
2	D	265	PRO	0	0.183	0.076	26.675	-0.023	-0.023	0.000	0.000	0.000	0.000
3	D	266	GLU	-1	-0.899	-0.938	25.582	0.003	0.003	0.000	0.000	0.000	0.000
4	D	267	GLN	0	0.020	-0.007	25.721	-0.010	-0.010	0.000	0.000	0.000	0.000
5	D	268	LEU	0	-0.003	0.018	22.462	-0.032	-0.032	0.000	0.000	0.000	0.000
6	D	269	VAL	0	0.023	0.001	20.810	-0.026	-0.026	0.000	0.000	0.000	0.000
7	D	270	LEU	0	-0.021	-0.012	20.730	-0.029	-0.029	0.000	0.000	0.000	0.000
8	D	271	THR	0	0.036	0.026	20.859	-0.042	-0.042	0.000	0.000	0.000	0.000
9	D	272	LEU	0	-0.033	-0.027	17.105	-0.059	-0.059	0.000	0.000	0.000	0.000
10	D	273	LEU	0	-0.021	-0.020	16.552	-0.060	-0.060	0.000	0.000	0.000	0.000
11	D	274	GLU	-1	-0.990	-0.991	16.990	-0.371	-0.371	0.000	0.000	0.000	0.000
12	D	275	ALA	0	-0.066	-0.032	16.262	-0.081	-0.081	0.000	0.000	0.000	0.000
13	D	276	GLU	-1	-0.797	-0.884	11.490	-0.857	-0.857	0.000	0.000	0.000	0.000
14	D	277	PRO	0	-0.060	-0.009	8.981	-0.006	-0.006	0.000	0.000	0.000	0.000
15	D	278	PRO	0	-0.011	-0.002	10.901	0.095	0.095	0.000	0.000	0.000	0.000
16	D	279	HIS	0	0.041	0.003	8.091	-0.618	-0.618	0.000	0.000	0.000	0.000
17	D	280	VAL	0	0.004	0.018	5.511	0.544	0.544	0.000	0.000	0.000	0.000
18	D	281	LEU	0	-0.066	-0.039	7.397	0.079	0.079	0.000	0.000	0.000	0.000
19	D	282	ILE	0	-0.028	0.018	6.597	0.017	0.017	0.000	0.000	0.000	0.000
20	D	283	SER	0	-0.022	-0.021	9.642	0.198	0.198	0.000	0.000	0.000	0.000
21	D	284	ARG	1	0.864	0.921	12.367	-0.522	-0.522	0.000	0.000	0.000	0.000
22	D	285	PRO	0	-0.031	0.001	13.227	-0.032	-0.032	0.000	0.000	0.000	0.000
23	D	286	SER	0	0.020	0.018	16.194	0.100	0.100	0.000	0.000	0.000	0.000
24	D	287	ALA	0	-0.051	-0.052	18.311	-0.006	-0.006	0.000	0.000	0.000	0.000
25	D	288	PRO	0	-0.006	0.000	17.310	0.031	0.031	0.000	0.000	0.000	0.000
26	D	289	PHE	0	0.022	0.011	11.190	-0.039	-0.039	0.000	0.000	0.000	0.000
27	D	290	THR	0	-0.002	0.002	12.904	0.001	0.001	0.000	0.000	0.000	0.000
28	D	291	GLU	-1	-0.820	-0.922	8.590	-0.576	-0.576	0.000	0.000	0.000	0.000
29	D	292	ALA	0	0.031	0.010	8.893	-0.015	-0.015	0.000	0.000	0.000	0.000
30	D	293	SER	0	0.020	0.005	9.354	-0.045	-0.045	0.000	0.000	0.000	0.000
31	D	294	MET	0	0.015	0.025	6.930	-0.244	-0.244	0.000	0.000	0.000	0.000
32	D	295	MET	0	0.048	0.029	3.202	-1.752	-0.142	0.169	-0.503	-1.276	0.005
33	D	296	MET	0	-0.022	-0.002	5.025	-0.784	-0.621	-0.001	-0.004	-0.159	0.000
34	D	297	SER	0	-0.037	-0.044	7.711	-0.508	-0.508	0.000	0.000	0.000	0.000
35	D	298	LEU	0	-0.001	-0.007	2.386	-4.499	-1.322	1.537	-1.222	-3.492	0.012
36	D	299	THR	0	0.017	0.009	3.409	-5.236	-3.943	0.035	-0.501	-0.826	-0.003
37	D	300	LYS	1	0.974	0.990	5.136	0.989	1.103	-0.001	-0.010	-0.103	0.000
38	D	301	LEU	0	-0.042	-0.014	2.312	-0.749	1.209	1.213	-0.807	-2.364	0.003
39	D	302	ALA	0	0.066	0.019	2.577	-3.909	-2.053	0.539	-0.876	-1.519	-0.002
40	D	303	ASP	-1	-0.860	-0.928	3.371	-0.970	-0.992	0.040	0.081	-0.098	0.000
41	D	304	LYS	1	0.946	0.967	6.856	3.207	3.207	0.000	0.000	0.000	0.000
42	D	305	GLU	-1	-0.835	-0.882	1.356	-51.525	-77.276	51.551	-21.558	-4.243	-0.120
43	D	306	LEU	0	-0.002	0.016	5.849	1.279	1.279	0.000	0.000	0.000	0.000
44	D	307	VAL	0	0.014	0.006	8.022	0.709	0.709	0.000	0.000	0.000	0.000
45	D	308	HIS	0	-0.033	-0.022	8.167	0.712	0.712	0.000	0.000	0.000	0.000
46	D	309	MET	0	-0.037	-0.002	7.019	0.625	0.625	0.000	0.000	0.000	0.000
47	D	310	ILE	0	0.066	0.037	9.881	0.446	0.446	0.000	0.000	0.000	0.000
48	D	311	SER	0	-0.028	-0.021	13.212	0.271	0.271	0.000	0.000	0.000	0.000
49	D	312	TRP	0	-0.039	-0.018	11.340	0.141	0.141	0.000	0.000	0.000	0.000
50	D	313	ALA	0	0.052	0.019	13.571	0.162	0.162	0.000	0.000	0.000	0.000
51	D	314	LYS	1	0.912	0.956	15.346	0.688	0.688	0.000	0.000	0.000	0.000
52	D	315	LYS	1	0.901	0.961	15.926	0.886	0.886	0.000	0.000	0.000	0.000
53	D	316	ILE	0	-0.024	0.010	15.308	0.072	0.072	0.000	0.000	0.000	0.000
54	D	317	PRO	0	-0.018	-0.028	19.362	0.012	0.012	0.000	0.000	0.000	0.000
55	D	318	GLY	0	0.049	0.024	23.184	0.033	0.033	0.000	0.000	0.000	0.000
56	D	319	PHE	0	0.011	0.009	17.640	0.017	0.017	0.000	0.000	0.000	0.000
57	D	320	VAL	0	-0.008	-0.015	21.637	-0.012	-0.012	0.000	0.000	0.000	0.000
58	D	321	GLU	-1	-0.959	-0.980	23.332	-0.197	-0.197	0.000	0.000	0.000	0.000
59	D	322	LEU	0	-0.064	-0.009	21.727	0.035	0.035	0.000	0.000	0.000	0.000
60	D	323	SER	0	-0.009	-0.004	25.384	-0.038	-0.038	0.000	0.000	0.000	0.000
61	D	324	LEU	0	0.058	0.004	23.411	0.000	0.000	0.000	0.000	0.000	0.000
62	D	325	PHE	0	0.055	0.016	22.386	-0.022	-0.022	0.000	0.000	0.000	0.000
63	D	326	ASP	-1	-0.778	-0.845	22.504	-0.027	-0.027	0.000	0.000	0.000	0.000
64	D	327	GLN	0	-0.076	-0.047	19.648	-0.037	-0.037	0.000	0.000	0.000	0.000
65	D	328	VAL	0	0.023	0.011	17.870	-0.038	-0.038	0.000	0.000	0.000	0.000
66	D	329	ARG	1	0.917	0.962	17.536	-0.040	-0.040	0.000	0.000	0.000	0.000
67	D	330	LEU	0	-0.047	-0.021	17.404	0.066	0.066	0.000	0.000	0.000	0.000
68	D	331	LEU	0	-0.022	-0.019	12.630	0.063	0.063	0.000	0.000	0.000	0.000
69	D	332	GLU	-1	-0.870	-0.961	13.100	-0.223	-0.223	0.000	0.000	0.000	0.000
70	D	333	SER	0	-0.035	0.003	13.800	0.128	0.128	0.000	0.000	0.000	0.000
71	D	334	CYS	0	-0.061	-0.016	12.044	0.178	0.178	0.000	0.000	0.000	0.000
72	D	335	TRP	0	0.087	0.027	5.399	0.345	0.345	0.000	0.000	0.000	0.000
73	D	336	MET	0	0.041	0.028	3.167	-2.644	0.386	0.910	-0.710	-3.230	0.007
74	D	337	GLU	-1	-0.813	-0.903	5.692	2.902	2.902	0.000	0.000	0.000	0.000
75	D	338	VAL	0	-0.007	-0.004	6.958	0.272	0.272	0.000	0.000	0.000	0.000
76	D	339	LEU	0	-0.034	-0.008	2.642	-3.279	-0.768	3.477	-1.436	-4.552	0.010
77	D	340	MET	0	-0.037	-0.002	2.392	-6.806	-2.754	3.785	-2.048	-5.789	0.006
78	D	341	MET	0	0.011	0.015	3.714	-0.719	-0.611	0.003	0.033	-0.144	0.000
79	D	342	GLY	0	-0.003	-0.007	5.290	-0.294	-0.294	0.000	0.000	0.000	0.000
80	D	343	LEU	0	-0.037	-0.022	2.122	-2.673	-0.954	1.941	-0.920	-2.741	0.007
81	D	344	MET	0	-0.023	-0.010	3.984	-1.012	-0.775	0.003	-0.059	-0.181	0.000
82	D	345	TRP	0	0.008	0.008	7.273	-0.350	-0.350	0.000	0.000	0.000	0.000
83	D	346	ARG	1	0.882	0.945	2.578	-1.736	-0.100	0.400	-0.757	-1.280	0.010
84	D	347	SER	0	0.012	0.011	7.197	-0.028	-0.028	0.000	0.000	0.000	0.000
85	D	348	ILE	0	-0.038	0.008	9.786	-0.028	-0.028	0.000	0.000	0.000	0.000
86	D	349	ASP	-1	-0.912	-0.952	12.487	0.538	0.538	0.000	0.000	0.000	0.000
87	D	350	HIS	0	-0.071	-0.038	12.720	-0.103	-0.103	0.000	0.000	0.000	0.000
88	D	351	PRO	0	-0.012	-0.021	13.607	0.231	0.231	0.000	0.000	0.000	0.000
89	D	352	GLY	0	0.001	0.000	14.320	-0.125	-0.125	0.000	0.000	0.000	0.000
90	D	353	LYS	1	0.902	0.967	12.181	-0.828	-0.828	0.000	0.000	0.000	0.000
91	D	354	LEU	0	-0.012	0.005	6.048	0.108	0.108	0.000	0.000	0.000	0.000
92	D	355	ILE	0	-0.016	-0.024	7.962	-0.286	-0.286	0.000	0.000	0.000	0.000
93	D	356	PHE	0	0.018	0.002	2.747	-5.928	-1.898	2.529	-1.373	-5.186	0.012
94	D	357	ALA	0	0.041	0.003	4.947	-2.268	-2.164	-0.001	-0.008	-0.095	0.000
95	D	358	PRO	0	-0.022	-0.004	7.650	0.502	0.502	0.000	0.000	0.000	0.000
96	D	359	ASP	-1	-0.895	-0.955	11.304	-0.063	-0.063	0.000	0.000	0.000	0.000
97	D	360	LEU	0	-0.016	-0.009	6.777	-0.073	-0.073	0.000	0.000	0.000	0.000
98	D	361	VAL	0	-0.013	-0.002	9.188	0.446	0.446	0.000	0.000	0.000	0.000
99	D	362	LEU	0	-0.007	-0.021	7.520	-0.202	-0.202	0.000	0.000	0.000	0.000
100	D	363	ASP	-1	-0.788	-0.921	10.822	1.496	1.496	0.000	0.000	0.000	0.000
101	D	364	ARG	1	0.916	0.963	11.589	-1.299	-1.299	0.000	0.000	0.000	0.000
102	D	365	ASP	-1	-0.892	-0.944	12.618	0.886	0.886	0.000	0.000	0.000	0.000
103	D	366	GLU	-1	-0.879	-0.891	11.460	0.690	0.690	0.000	0.000	0.000	0.000
104	D	367	GLY	0	0.005	-0.005	9.263	-0.057	-0.057	0.000	0.000	0.000	0.000
105	D	368	LYS	1	0.914	0.955	9.850	-0.800	-0.800	0.000	0.000	0.000	0.000
106	D	369	CYS	0	-0.107	-0.054	11.293	-0.147	-0.147	0.000	0.000	0.000	0.000
107	D	370	VAL	0	0.031	0.008	5.114	-0.116	-0.116	0.000	0.000	0.000	0.000
108	D	371	GLU	-1	-0.865	-0.923	8.223	-0.400	-0.400	0.000	0.000	0.000	0.000
109	D	372	GLY	0	0.011	0.014	6.783	-0.742	-0.742	0.000	0.000	0.000	0.000
110	D	373	ILE	0	-0.016	0.007	3.281	-1.440	-0.039	0.255	-0.462	-1.194	0.005
111	D	374	LEU	0	-0.022	-0.008	5.700	1.530	1.530	0.000	0.000	0.000	0.000
112	D	375	GLU	-1	-0.904	-0.952	8.217	1.312	1.312	0.000	0.000	0.000	0.000
113	D	376	ILE	0	0.038	0.014	2.596	-1.367	0.118	0.789	-0.515	-1.758	0.004
114	D	377	PHE	0	0.009	-0.004	4.769	0.753	1.107	-0.001	-0.014	-0.340	0.000
115	D	378	ASP	-1	-0.854	-0.935	7.014	1.916	1.916	0.000	0.000	0.000	0.000
116	D	379	MET	0	-0.037	-0.006	7.589	-0.015	-0.015	0.000	0.000	0.000	0.000
117	D	380	LEU	0	0.018	0.018	2.856	-1.940	-0.544	0.185	-0.349	-1.232	0.002
118	D	381	LEU	0	0.035	0.028	7.488	-0.747	-0.747	0.000	0.000	0.000	0.000
119	D	382	ALA	0	-0.001	0.013	10.411	-0.469	-0.469	0.000	0.000	0.000	0.000
120	D	383	THR	0	0.001	-0.030	9.631	-0.458	-0.458	0.000	0.000	0.000	0.000
121	D	384	THR	0	0.006	-0.017	8.823	-0.317	-0.317	0.000	0.000	0.000	0.000
122	D	385	SER	0	-0.063	-0.051	11.221	-0.408	-0.408	0.000	0.000	0.000	0.000
123	D	386	ARG	1	0.901	0.967	14.252	-1.307	-1.307	0.000	0.000	0.000	0.000
124	D	387	PHE	0	0.034	0.003	10.921	-0.248	-0.248	0.000	0.000	0.000	0.000
125	D	388	ARG	1	0.901	0.972	13.251	-1.564	-1.564	0.000	0.000	0.000	0.000
126	D	389	GLU	-1	-0.954	-0.969	16.058	0.790	0.790	0.000	0.000	0.000	0.000
127	D	390	LEU	0	-0.041	-0.015	17.272	-0.112	-0.112	0.000	0.000	0.000	0.000
128	D	391	LYS	1	0.972	0.997	18.508	-0.618	-0.618	0.000	0.000	0.000	0.000
129	D	392	LEU	0	-0.027	0.006	12.681	-0.088	-0.088	0.000	0.000	0.000	0.000
130	D	393	GLN	0	-0.012	-0.017	16.722	-0.089	-0.089	0.000	0.000	0.000	0.000
131	D	394	HIS	0	0.048	0.019	13.943	-0.010	-0.010	0.000	0.000	0.000	0.000
132	D	395	LYS	1	1.003	0.987	15.898	-0.059	-0.059	0.000	0.000	0.000	0.000
133	D	396	GLU	-1	-0.747	-0.834	17.321	0.453	0.453	0.000	0.000	0.000	0.000
134	D	397	TYR	0	-0.004	-0.004	8.835	0.054	0.054	0.000	0.000	0.000	0.000
135	D	398	LEU	0	0.007	0.020	13.338	0.015	0.015	0.000	0.000	0.000	0.000
136	D	399	CYS	0	-0.053	-0.013	15.212	-0.052	-0.052	0.000	0.000	0.000	0.000
137	D	400	VAL	0	0.035	0.001	12.623	-0.003	-0.003	0.000	0.000	0.000	0.000
138	D	401	LYS	1	0.818	0.903	9.075	0.871	0.871	0.000	0.000	0.000	0.000
139	D	402	ALA	0	0.013	0.005	12.383	-0.026	-0.026	0.000	0.000	0.000	0.000
140	D	403	MET	0	-0.043	-0.021	15.411	0.006	0.006	0.000	0.000	0.000	0.000
141	D	404	ILE	0	-0.028	-0.005	10.358	0.021	0.021	0.000	0.000	0.000	0.000
142	D	405	LEU	0	0.005	-0.002	13.776	0.004	0.004	0.000	0.000	0.000	0.000
143	D	406	LEU	0	-0.027	-0.028	14.880	-0.011	-0.011	0.000	0.000	0.000	0.000
144	D	407	ASN	0	-0.016	-0.008	17.532	-0.083	-0.083	0.000	0.000	0.000	0.000
145	D	408	SER	0	-0.038	-0.004	15.519	0.024	0.024	0.000	0.000	0.000	0.000
146	D	409	SER	0	-0.024	-0.003	17.624	-0.015	-0.015	0.000	0.000	0.000	0.000
147	D	410	MET	0	-0.025	-0.014	21.199	-0.003	-0.003	0.000	0.000	0.000	0.000
148	D	411	TYR	0	-0.003	-0.006	24.225	-0.006	-0.006	0.000	0.000	0.000	0.000
149	D	412	PRO	0	0.019	0.019	26.297	-0.010	-0.010	0.000	0.000	0.000	0.000
150	D	413	LEU	0	-0.028	-0.023	25.706	0.011	0.011	0.000	0.000	0.000	0.000
151	D	414	VAL	0	-0.007	0.019	27.449	-0.018	-0.018	0.000	0.000	0.000	0.000
152	D	415	THR	0	-0.035	-0.019	27.809	0.001	0.001	0.000	0.000	0.000	0.000
153	D	416	ALA	0	0.014	0.010	28.191	0.003	0.003	0.000	0.000	0.000	0.000
154	D	417	THR	0	-0.022	-0.008	29.458	0.013	0.013	0.000	0.000	0.000	0.000
155	D	418	GLN	0	-0.032	-0.009	31.363	0.010	0.010	0.000	0.000	0.000	0.000
156	D	419	ASP	-1	-0.789	-0.908	29.545	-0.003	-0.003	0.000	0.000	0.000	0.000
157	D	420	ALA	0	0.036	-0.006	32.692	0.015	0.015	0.000	0.000	0.000	0.000
158	D	421	ASP	-1	-0.893	-0.950	32.233	-0.025	-0.025	0.000	0.000	0.000	0.000
159	D	422	SER	0	-0.003	-0.027	26.886	-0.008	-0.008	0.000	0.000	0.000	0.000
160	D	423	SER	0	0.051	0.014	27.704	0.010	0.010	0.000	0.000	0.000	0.000
161	D	424	ARG	1	0.809	0.906	28.235	0.020	0.020	0.000	0.000	0.000	0.000
162	D	425	LYS	1	0.936	0.976	27.754	0.093	0.093	0.000	0.000	0.000	0.000
163	D	426	LEU	0	0.087	0.057	21.562	-0.009	-0.009	0.000	0.000	0.000	0.000
164	D	427	ALA	0	0.027	0.022	24.452	0.017	0.017	0.000	0.000	0.000	0.000
165	D	428	HIS	0	-0.023	-0.019	26.415	0.025	0.025	0.000	0.000	0.000	0.000
166	D	429	LEU	0	0.003	0.001	22.141	0.003	0.003	0.000	0.000	0.000	0.000
167	D	430	LEU	0	-0.024	-0.012	20.045	0.001	0.001	0.000	0.000	0.000	0.000
168	D	431	ASN	0	-0.044	-0.023	22.682	0.028	0.028	0.000	0.000	0.000	0.000
169	D	432	ALA	0	0.050	0.033	24.919	0.010	0.010	0.000	0.000	0.000	0.000
170	D	433	VAL	0	-0.020	-0.013	18.664	-0.003	-0.003	0.000	0.000	0.000	0.000
171	D	434	THR	0	-0.017	-0.019	21.928	0.044	0.044	0.000	0.000	0.000	0.000
172	D	435	ASP	-1	-0.933	-0.971	22.931	0.142	0.142	0.000	0.000	0.000	0.000
173	D	436	ALA	0	-0.019	-0.005	22.360	-0.004	-0.004	0.000	0.000	0.000	0.000
174	D	437	LEU	0	0.014	-0.003	18.953	0.003	0.003	0.000	0.000	0.000	0.000
175	D	438	VAL	0	0.030	0.017	22.044	0.023	0.023	0.000	0.000	0.000	0.000
176	D	439	TRP	0	0.013	0.008	25.062	0.000	0.000	0.000	0.000	0.000	0.000
177	D	440	VAL	0	-0.025	-0.021	21.218	-0.006	-0.006	0.000	0.000	0.000	0.000
178	D	441	ILE	0	-0.010	0.010	21.808	0.008	0.008	0.000	0.000	0.000	0.000
179	D	442	ALA	0	0.023	0.026	24.766	0.001	0.001	0.000	0.000	0.000	0.000
180	D	443	LYS	1	0.815	0.916	26.664	-0.122	-0.122	0.000	0.000	0.000	0.000
181	D	444	SER	0	-0.023	-0.017	25.346	-0.006	-0.006	0.000	0.000	0.000	0.000
182	D	445	GLY	0	-0.029	-0.017	27.293	0.003	0.003	0.000	0.000	0.000	0.000
183	D	446	ILE	0	-0.044	-0.010	26.114	-0.001	-0.001	0.000	0.000	0.000	0.000
184	D	447	SER	0	0.085	0.042	30.265	-0.015	-0.015	0.000	0.000	0.000	0.000
185	D	448	SER	0	0.047	0.025	30.791	0.014	0.014	0.000	0.000	0.000	0.000
186	D	449	GLN	0	0.014	-0.013	31.287	0.031	0.031	0.000	0.000	0.000	0.000
187	D	450	GLN	0	0.019	-0.007	28.326	0.003	0.003	0.000	0.000	0.000	0.000
188	D	451	GLN	0	-0.005	-0.007	26.761	0.030	0.030	0.000	0.000	0.000	0.000
189	D	452	SER	0	0.022	0.014	25.918	0.023	0.023	0.000	0.000	0.000	0.000
190	D	453	MET	0	-0.008	0.005	25.875	0.043	0.043	0.000	0.000	0.000	0.000
191	D	454	ARG	1	0.734	0.818	19.809	-0.466	-0.466	0.000	0.000	0.000	0.000
192	D	455	LEU	0	0.048	0.025	21.480	0.063	0.063	0.000	0.000	0.000	0.000
193	D	456	ALA	0	0.022	0.011	21.340	0.050	0.050	0.000	0.000	0.000	0.000
194	D	457	ASN	0	-0.032	-0.029	20.429	0.093	0.093	0.000	0.000	0.000	0.000
195	D	458	LEU	0	-0.024	-0.009	16.462	0.114	0.114	0.000	0.000	0.000	0.000
196	D	459	LEU	0	0.016	-0.004	16.593	0.122	0.122	0.000	0.000	0.000	0.000
197	D	460	MET	0	-0.025	-0.010	17.924	0.058	0.058	0.000	0.000	0.000	0.000
198	D	461	LEU	0	-0.015	-0.006	14.232	0.090	0.090	0.000	0.000	0.000	0.000
199	D	462	LEU	0	0.016	0.010	12.784	0.293	0.293	0.000	0.000	0.000	0.000
200	D	463	SER	0	0.005	0.013	13.450	0.094	0.094	0.000	0.000	0.000	0.000
201	D	464	HIS	0	-0.026	-0.015	12.461	0.154	0.154	0.000	0.000	0.000	0.000
202	D	465	VAL	0	0.002	0.004	8.139	0.422	0.422	0.000	0.000	0.000	0.000
203	D	466	ARG	1	0.927	0.958	8.924	-0.563	-0.563	0.000	0.000	0.000	0.000
204	D	467	HIS	0	-0.083	-0.045	10.091	0.027	0.027	0.000	0.000	0.000	0.000
205	D	468	ALA	0	0.056	0.007	5.943	-0.133	-0.133	0.000	0.000	0.000	0.000
206	D	469	SER	0	0.060	0.011	5.405	1.298	1.471	-0.001	-0.004	-0.168	0.000
207	D	470	ASN	0	-0.009	-0.008	6.795	-0.176	-0.176	0.000	0.000	0.000	0.000
208	D	471	LYS	1	0.963	0.990	6.563	-1.575	-1.575	0.000	0.000	0.000	0.000
209	D	472	GLY	0	0.015	0.004	2.763	-1.957	-1.027	0.312	-0.421	-0.821	0.002
210	D	473	MET	0	-0.015	-0.009	3.501	-3.441	-2.478	0.126	-0.199	-0.890	-0.001
211	D	474	GLU	-1	-0.942	-0.959	6.186	-0.375	-0.375	0.000	0.000	0.000	0.000
212	D	475	HIS	0	-0.031	-0.042	2.222	-18.165	-15.248	3.520	-2.808	-3.630	-0.044
213	D	476	LEU	0	0.037	0.018	2.210	-2.708	-0.393	1.713	-1.025	-3.003	0.006
214	D	477	LEU	0	0.040	0.027	3.685	-0.326	-0.030	0.051	-0.013	-0.333	0.001
215	D	478	ASN	0	-0.008	0.006	6.562	0.131	0.131	0.000	0.000	0.000	0.000
216	D	479	MET	0	0.031	0.005	3.784	0.193	0.442	0.002	-0.039	-0.212	0.000
217	D	480	LYS	1	0.929	0.966	6.681	0.759	0.759	0.000	0.000	0.000	0.000
218	D	481	CYS	0	-0.144	-0.088	8.758	0.106	0.106	0.000	0.000	0.000	0.000
219	D	482	LYS	1	0.890	0.968	9.434	0.872	0.872	0.000	0.000	0.000	0.000
220	D	483	ASN	0	-0.079	-0.029	11.735	0.029	0.029	0.000	0.000	0.000	0.000
221	D	484	VAL	0	0.014	0.023	8.409	0.046	0.046	0.000	0.000	0.000	0.000
222	D	485	VAL	0	-0.038	-0.035	5.562	0.047	0.047	0.000	0.000	0.000	0.000
223	D	486	PRO	0	-0.046	0.000	8.978	0.016	0.016	0.000	0.000	0.000	0.000
224	D	487	VAL	0	0.000	-0.004	7.400	-0.160	-0.160	0.000	0.000	0.000	0.000
225	D	488	TYR	0	-0.032	-0.040	9.533	0.194	0.194	0.000	0.000	0.000	0.000
226	D	489	ASP	-1	-0.833	-0.928	12.673	-1.357	-1.357	0.000	0.000	0.000	0.000
227	D	490	LEU	0	0.039	0.036	10.766	0.128	0.128	0.000	0.000	0.000	0.000
228	D	491	LEU	0	-0.014	-0.021	5.373	0.079	0.079	0.000	0.000	0.000	0.000
229	D	492	LEU	0	-0.054	-0.029	9.568	0.326	0.326	0.000	0.000	0.000	0.000
230	D	493	GLU	-1	-0.972	-0.983	11.459	-0.445	-0.445	0.000	0.000	0.000	0.000
231	D	494	MET	0	0.003	-0.010	10.188	0.160	0.160	0.000	0.000	0.000	0.000
232	D	495	LEU	0	-0.071	-0.037	6.835	0.219	0.219	0.000	0.000	0.000	0.000
233	D	496	ASN	0	-0.095	-0.056	10.531	0.107	0.107	0.000	0.000	0.000	0.000
234	D	497	ALA	-1	-0.936	-0.926	13.973	0.087	0.087	0.000	0.000	0.000	0.000

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