FMO DATABASE

FMODB ID: 4NZ6N

Calculation Name: 1U3S-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 3-(6-hydroxy-naphthalen-2-yl)-benzo[d]isooxazol-6-ol

ligand 3-letter code: 797

PDB ID: 1U3S

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2020-10-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water(s) essential for molecular recognition.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2977916.256459
FMO2-HF: Nuclear repulsion	2882665.936895
FMO2-HF: Total energy	-95250.319564
FMO2-MP2: Total energy	-95517.389597

3D Structure

Snapshot

Ligand structure

797

Ligand Interaction

Ligand binding energy (frag 1-230,232 : frag 231)

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.
-116.3386	-101.8411	95.7972	-43.4932	-66.8015	0.1059

Interactive mode: IFIE and PIEDA for fragment #231(A:201:797 )

Summations of interaction energy for fragment #231(A:201:797 )

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.
-116.339	-101.841	95.794	-43.495	-66.802	-0.096

Interaction energy analysis for fragmet #231(A:201:797 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.095 / q_NPA : -0.139

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	A	266	GLU	0	-0.098	-0.052	25.784	-0.030	-0.030	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.132	0.030	24.998	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.029	0.038	22.145	-0.018	-0.018	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.037	-0.006	19.916	-0.004	-0.004	0.000	0.000	0.000	0.000
5	A	270	LEU	0	-0.010	-0.005	20.060	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.039	0.016	20.499	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.036	-0.001	16.583	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.012	-0.006	16.001	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.948	-0.974	16.448	-0.184	-0.184	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.064	-0.032	15.636	-0.062	-0.062	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.846	-0.929	10.800	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.054	-0.012	8.239	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.016	-0.005	10.268	0.094	0.094	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.014	0.003	8.208	-0.425	-0.425	0.000	0.000	0.000	0.000
15	A	280	VAL	0	0.004	0.001	5.479	0.224	0.224	0.000	0.000	0.000	0.000
16	A	281	LEU	0	0.000	0.004	7.231	0.008	0.008	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.019	-0.008	6.759	-0.246	-0.246	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.079	-0.042	9.326	0.191	0.191	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.846	0.925	11.929	0.595	0.595	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.022	-0.013	13.700	0.085	0.085	0.000	0.000	0.000	0.000
21	A	286	SER	0	0.012	0.006	16.013	0.030	0.030	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.043	0.014	16.461	0.021	0.021	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.033	0.026	16.127	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.013	0.016	10.347	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.015	0.013	13.271	0.038	0.038	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.819	-0.937	10.105	-0.377	-0.377	0.000	0.000	0.000	0.000
27	A	292	ALA	0	-0.013	0.003	9.036	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.024	-0.031	9.446	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.049	0.037	7.107	-0.242	-0.242	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.040	0.026	3.924	-1.636	-0.071	0.245	-0.483	-1.327	0.004
31	A	296	MET	0	-0.041	0.001	4.995	-1.146	-0.986	-0.001	-0.003	-0.155	0.000
32	A	297	SER	0	0.001	-0.022	7.573	-0.489	-0.489	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.008	0.005	2.641	-4.739	-1.251	0.711	-0.965	-3.235	0.007
34	A	299	THR	0	-0.005	-0.003	2.882	-6.582	-4.264	0.269	-1.040	-1.548	-0.012
35	A	300	LYS	1	0.966	0.989	5.079	1.815	1.961	-0.001	-0.009	-0.136	0.000
36	A	301	LEU	0	-0.054	-0.022	2.433	-0.214	1.769	0.763	-0.725	-2.021	0.002
37	A	302	ALA	0	0.015	0.008	2.252	-3.065	-1.442	1.452	-1.024	-2.050	0.001
38	A	303	ASP	-1	-0.846	-0.935	3.483	-0.481	-0.442	0.066	0.175	-0.279	0.001
39	A	304	LYS	1	0.856	0.927	6.437	3.349	3.349	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.794	-0.871	1.450	-37.118	-58.186	47.421	-20.496	-5.858	-0.123
41	A	306	LEU	0	0.045	0.041	5.643	1.225	1.225	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.028	0.023	8.105	0.559	0.559	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.043	-0.034	7.649	0.605	0.605	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.021	0.017	6.951	0.371	0.371	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.065	0.038	9.803	0.282	0.282	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.071	-0.051	13.113	0.161	0.161	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.039	-0.021	11.441	0.128	0.128	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.077	0.026	13.411	0.095	0.095	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.911	0.956	15.266	0.400	0.400	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.897	0.971	15.683	0.419	0.419	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.019	0.011	15.187	0.037	0.037	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.010	-0.016	19.253	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.074	0.028	23.033	0.030	0.030	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.005	0.004	17.684	0.006	0.006	0.000	0.000	0.000	0.000
55	A	320	VAL	0	0.006	-0.013	21.475	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.991	-0.989	23.253	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.053	-0.006	21.655	0.018	0.018	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.008	0.010	25.507	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.042	0.000	22.538	0.008	0.008	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.005	-0.002	23.001	0.000	0.000	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.752	-0.850	22.970	0.128	0.128	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.091	-0.045	19.872	0.004	0.004	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.008	0.005	18.373	0.008	0.008	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.971	1.002	18.076	-0.217	-0.217	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.060	-0.041	17.291	0.077	0.077	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.010	-0.004	12.782	0.118	0.118	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.894	-0.946	13.204	0.115	0.115	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.061	-0.021	13.678	0.113	0.113	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.064	-0.024	11.499	0.171	0.171	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.047	0.014	5.812	0.536	0.536	0.000	0.000	0.000	0.000
71	A	336	MET	0	0.042	0.030	3.558	-0.983	1.199	0.350	-0.464	-2.068	0.004
72	A	337	GLU	-1	-0.904	-0.971	5.090	2.446	2.654	-0.001	-0.002	-0.205	0.000
73	A	338	VAL	0	-0.022	-0.014	6.615	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.004	0.019	2.636	-3.800	-0.793	3.333	-1.487	-4.853	0.015
75	A	340	MET	0	-0.002	0.002	2.171	-5.730	-3.698	8.224	-2.864	-7.392	-0.008
76	A	341	MET	0	-0.009	-0.009	3.124	0.616	0.096	0.030	0.735	-0.246	0.000
77	A	342	GLY	0	-0.011	-0.003	4.948	-0.373	-0.373	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.015	-0.001	2.209	-2.630	-0.770	2.405	-1.000	-3.264	0.007
79	A	344	MET	0	-0.030	-0.001	4.001	-0.598	-0.362	0.003	-0.052	-0.188	0.000
80	A	345	TRP	0	-0.007	-0.003	7.337	-0.221	-0.221	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.819	0.915	2.249	-7.565	-6.066	1.912	-1.328	-2.083	0.018
82	A	347	SER	0	-0.011	-0.013	7.280	-0.095	-0.095	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.019	0.008	9.913	-0.069	-0.069	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.929	-0.944	12.556	0.472	0.472	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.055	-0.038	12.961	-0.111	-0.111	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.028	-0.028	13.832	0.168	0.168	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.015	-0.005	14.300	-0.093	-0.093	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.949	0.992	12.138	-0.551	-0.551	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.014	0.014	5.947	0.081	0.081	0.000	0.000	0.000	0.000
90	A	355	ILE	0	-0.023	-0.018	8.282	-0.133	-0.133	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.010	0.009	2.853	-5.661	-1.311	2.134	-1.285	-5.200	0.019
92	A	357	ALA	0	0.049	0.007	4.264	-2.005	-1.851	0.000	-0.029	-0.125	0.000
93	A	358	PRO	0	-0.011	-0.002	6.808	0.486	0.486	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.796	-0.901	9.971	-1.395	-1.395	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.035	-0.024	5.626	-0.160	-0.160	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.040	-0.024	8.509	0.342	0.342	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.010	0.003	7.584	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.880	-0.942	11.340	1.060	1.060	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.886	0.915	11.530	-1.002	-1.002	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.966	-0.999	12.470	0.659	0.659	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.799	-0.903	12.212	0.517	0.517	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.026	0.008	9.221	-0.073	-0.073	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.870	0.951	9.176	-0.675	-0.675	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.105	-0.041	11.360	-0.194	-0.194	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.057	0.034	5.193	-0.165	-0.165	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.892	-0.949	8.181	-0.498	-0.498	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.020	0.004	6.456	-0.972	-0.972	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.006	0.005	2.645	-1.167	-0.207	2.254	-0.613	-2.602	0.004
109	A	374	LEU	0	-0.020	-0.010	5.521	1.635	1.635	0.000	0.000	0.000	0.000
110	A	375	GLU	-1	-0.905	-0.947	7.846	1.450	1.450	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.037	0.008	2.439	-2.798	-1.518	3.380	-0.990	-3.670	0.008
112	A	377	PHE	0	0.040	0.003	4.388	-0.421	0.280	0.000	-0.058	-0.643	0.000
113	A	378	ASP	-1	-0.803	-0.895	6.975	1.323	1.323	0.000	0.000	0.000	0.000
114	A	379	MET	0	-0.081	-0.013	7.472	-0.313	-0.313	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.025	0.009	2.418	-2.075	-0.810	0.511	-0.385	-1.392	0.000
116	A	381	LEU	0	0.009	0.004	6.894	-0.695	-0.695	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.013	0.004	10.065	-0.397	-0.397	0.000	0.000	0.000	0.000
118	A	383	THR	0	0.004	-0.006	9.167	-0.383	-0.383	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.015	-0.017	8.120	-0.247	-0.247	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.048	-0.033	10.510	-0.276	-0.276	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.914	0.975	13.652	-0.993	-0.993	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.051	-0.006	10.017	-0.174	-0.174	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.908	0.954	12.906	-1.215	-1.215	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-1.000	-0.988	16.084	0.660	0.660	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.047	-0.013	17.107	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.946	0.979	18.638	-0.526	-0.526	0.000	0.000	0.000	0.000
127	A	392	LEU	0	0.012	0.024	12.546	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.031	-0.032	16.670	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.054	0.025	13.400	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	395	LYS	1	1.001	0.982	15.816	-0.158	-0.158	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.742	-0.823	17.105	0.490	0.490	0.000	0.000	0.000	0.000
132	A	397	TYR	0	-0.026	-0.012	8.734	0.117	0.117	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.015	0.002	13.058	0.055	0.055	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.030	-0.001	14.894	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.044	0.021	12.537	0.001	0.001	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.879	0.949	8.758	-0.229	-0.229	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.005	0.007	11.925	0.000	0.000	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.036	-0.033	14.941	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.018	0.001	9.962	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.032	0.010	13.432	0.010	0.010	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.042	-0.030	14.476	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.034	-0.022	17.082	-0.103	-0.103	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.024	0.022	14.292	0.017	0.017	0.000	0.000	0.000	0.000
144	A	409	SER	0	0.023	0.016	15.953	0.008	0.008	0.000	0.000	0.000	0.000
145	A	410	MET	0	-0.003	-0.002	18.450	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.023	0.002	21.486	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	412	PRO	0	-0.011	0.006	23.472	0.000	0.000	0.000	0.000	0.000	0.000
148	A	413	LEU	0	-0.035	-0.020	25.797	0.006	0.006	0.000	0.000	0.000	0.000
149	A	414	VAL	0	0.043	0.007	28.489	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.078	-0.044	31.740	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	416	ALA	0	0.006	0.011	32.569	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	417	THR	0	0.015	-0.005	34.412	0.007	0.007	0.000	0.000	0.000	0.000
153	A	418	GLN	0	0.015	0.002	30.469	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.823	-0.914	29.186	0.101	0.101	0.000	0.000	0.000	0.000
155	A	420	ALA	0	0.014	0.002	30.838	0.015	0.015	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-1.004	-1.003	32.149	0.047	0.047	0.000	0.000	0.000	0.000
157	A	422	SER	0	-0.003	-0.034	26.640	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.046	0.025	27.241	0.018	0.018	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.927	0.956	27.669	-0.064	-0.064	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.951	0.984	27.548	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.068	0.058	21.071	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.029	0.023	24.222	0.021	0.021	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.021	-0.009	26.207	0.020	0.020	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.004	-0.008	21.792	0.006	0.006	0.000	0.000	0.000	0.000
165	A	430	LEU	0	-0.013	-0.007	19.955	0.011	0.011	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.018	-0.006	22.550	0.039	0.039	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.000	0.003	24.445	0.007	0.007	0.000	0.000	0.000	0.000
168	A	433	VAL	0	0.006	-0.002	18.322	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.033	-0.020	21.564	0.038	0.038	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.957	-0.983	22.796	0.207	0.207	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.013	-0.005	21.893	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.018	-0.009	18.931	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.014	0.010	21.830	0.006	0.006	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.037	0.020	24.323	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.036	-0.025	20.887	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.009	0.005	21.971	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.008	0.014	24.875	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.841	0.924	26.673	-0.181	-0.181	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.053	-0.026	25.451	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.004	-0.002	27.373	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.041	0.004	26.660	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.042	0.014	30.713	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.096	0.039	31.104	0.018	0.018	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.028	0.008	30.909	0.025	0.025	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.035	-0.004	28.725	0.026	0.026	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.044	-0.019	27.057	0.029	0.029	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.021	0.013	26.224	0.022	0.022	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.027	-0.009	25.693	0.038	0.038	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.730	0.819	19.893	-0.448	-0.448	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.048	0.026	21.442	0.049	0.049	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.038	0.020	21.129	0.045	0.045	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.026	-0.031	20.122	0.068	0.068	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.018	-0.006	16.704	0.084	0.084	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.003	-0.004	16.195	0.087	0.087	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.034	-0.012	17.153	0.057	0.057	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.008	0.001	13.109	0.067	0.067	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.009	0.010	12.653	0.203	0.203	0.000	0.000	0.000	0.000
198	A	463	SER	0	0.006	0.004	12.716	0.120	0.120	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.005	-0.005	11.665	0.096	0.096	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.005	0.005	7.189	0.385	0.385	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.935	0.970	8.141	-0.563	-0.563	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.068	-0.036	10.167	-0.131	-0.131	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.045	0.007	5.587	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.017	0.001	5.788	1.509	1.595	-0.001	-0.005	-0.080	0.000
205	A	470	ASN	0	0.019	0.002	6.787	0.144	0.144	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.969	0.990	6.399	-1.630	-1.630	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.025	0.008	2.999	-2.428	-0.658	0.537	-0.677	-1.629	0.003
208	A	473	MET	0	0.015	0.010	3.539	-3.910	-2.908	0.233	0.028	-1.262	-0.001
209	A	474	GLU	-1	-0.924	-0.943	6.260	-0.462	-0.462	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.033	-0.009	1.851	-23.944	-26.336	14.430	-5.936	-6.102	-0.064
211	A	476	LEU	0	0.024	0.017	2.467	-5.352	-1.744	2.206	-1.686	-4.129	0.009
212	A	477	LEU	0	0.033	0.003	3.466	0.318	0.137	0.085	0.534	-0.439	0.002
213	A	478	ASN	0	-0.025	-0.007	5.766	0.640	0.640	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.056	-0.032	2.852	-0.568	0.478	0.331	-0.392	-0.985	0.003
215	A	480	LYS	1	0.995	1.001	5.699	0.645	0.645	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.082	-0.038	8.123	0.084	0.084	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.904	0.968	8.056	1.027	1.027	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.038	-0.021	10.451	0.055	0.055	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.005	0.005	7.895	0.014	0.014	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.026	-0.016	4.308	-0.102	0.034	-0.001	-0.009	-0.127	0.000
221	A	486	PRO	0	-0.025	-0.016	7.572	0.041	0.041	0.000	0.000	0.000	0.000
222	A	487	VAL	0	-0.010	0.005	6.984	-0.197	-0.197	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.015	0.003	7.864	0.165	0.165	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.883	-0.947	11.331	-0.788	-0.788	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.030	0.013	10.368	0.098	0.098	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.021	-0.030	5.239	0.043	0.043	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.067	-0.048	9.593	0.274	0.274	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.980	-0.978	11.156	-0.355	-0.355	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.050	-0.016	10.619	0.117	0.117	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.966	-0.980	6.502	0.234	0.234	0.000	0.000	0.000	0.000
232	A	70	HOH	0	-0.012	-0.009	2.426	-1.050	-1.095	2.514	-0.960	-1.509	0.005

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Interactive mode: IFIE and PIEDA for fragment #231(A:201:797 )