FMO DATABASE

FMODB ID: 2KQRR

Calculation Name: 1YYE-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxy-1-naphthonitrile

ligand 3-letter code: 196

PDB ID: 1YYE

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	-2970125.160864
FMO2-HF: Nuclear repulsion	2874850.982338
FMO2-HF: Total energy	-95274.178526
FMO2-MP2: Total energy	-95541.286431

3D Structure

Snapshot

Ligand structure

196

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.
-127.1841	-112.9520	97.6212	-42.8326	-69.0207	0.0890

Interactive mode: IFIE and PIEDA for fragment #231(A:531:196 )

Summations of interaction energy for fragment #231(A:531:196 )

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.
-127.189	-112.959	97.619	-42.831	-69.021	-0.078

Interaction energy analysis for fragmet #231(A:531:196 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.080 / q_NPA : -0.149

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	-0.100	-0.057	26.127	-0.039	-0.039	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.133	0.027	25.290	-0.001	-0.001	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.022	0.049	22.529	-0.022	-0.022	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.030	-0.012	20.220	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	270	LEU	0	-0.004	0.000	20.396	0.006	0.006	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.036	0.026	20.984	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.029	-0.008	16.977	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.036	-0.016	16.297	0.001	0.001	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.934	-0.974	16.761	-0.137	-0.137	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.072	-0.027	15.799	-0.084	-0.084	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.808	-0.891	11.305	0.257	0.257	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.045	-0.002	8.341	-0.103	-0.103	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.005	-0.001	10.950	0.140	0.140	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.017	0.002	9.285	-0.343	-0.343	0.000	0.000	0.000	0.000
15	A	280	VAL	0	-0.009	-0.002	6.235	0.076	0.076	0.000	0.000	0.000	0.000
16	A	281	LEU	0	-0.007	-0.003	7.897	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.015	-0.013	6.804	-0.303	-0.303	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.072	-0.036	9.428	0.146	0.146	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.853	0.933	11.264	1.009	1.009	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.012	-0.010	13.602	0.111	0.111	0.000	0.000	0.000	0.000
21	A	286	SER	0	0.001	0.001	16.038	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.062	0.015	16.456	0.007	0.007	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.011	0.023	15.768	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.016	0.018	10.190	-0.131	-0.131	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.007	0.010	13.497	0.066	0.066	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.835	-0.929	8.276	-0.687	-0.687	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.023	0.007	8.646	-0.126	-0.126	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.022	-0.013	8.943	-0.228	-0.228	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.049	0.017	7.492	-0.322	-0.322	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.049	0.041	2.909	-2.637	-0.858	2.475	-0.947	-3.307	0.013
31	A	296	MET	0	-0.018	-0.005	4.446	-1.810	-1.431	0.001	-0.023	-0.356	0.000
32	A	297	SER	0	-0.029	-0.030	6.494	-0.673	-0.673	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.003	0.008	2.635	-6.244	-1.943	2.668	-1.518	-5.452	0.013
34	A	299	THR	0	-0.019	-0.002	2.187	-12.602	-9.058	5.149	-3.113	-5.581	-0.027
35	A	300	LYS	1	0.944	0.982	3.119	3.454	3.345	0.066	0.437	-0.395	0.000
36	A	301	LEU	0	-0.085	-0.038	2.206	-0.168	1.547	1.362	-0.743	-2.333	0.002
37	A	302	ALA	0	0.045	0.013	2.395	-2.330	-0.385	1.541	-1.054	-2.432	0.001
38	A	303	ASP	-1	-0.841	-0.924	3.732	-1.225	-1.029	0.042	-0.026	-0.212	0.001
39	A	304	LYS	1	0.909	0.950	6.641	3.979	3.979	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.804	-0.878	1.477	-41.302	-55.062	34.932	-15.510	-5.662	-0.119
41	A	306	LEU	0	0.053	0.044	5.872	1.386	1.386	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.015	0.017	8.295	0.702	0.702	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.044	-0.036	8.378	0.663	0.663	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.039	0.002	7.089	0.500	0.500	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.054	0.029	9.869	0.373	0.373	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.067	-0.045	13.147	0.216	0.216	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.005	-0.002	11.630	0.151	0.151	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.078	0.034	13.614	0.116	0.116	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.912	0.949	15.403	0.556	0.556	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.889	0.966	15.805	0.525	0.525	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.015	0.015	15.381	0.059	0.059	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.036	-0.034	19.427	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.061	0.022	23.258	0.035	0.035	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.038	0.029	17.762	0.005	0.005	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.004	-0.014	21.366	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.967	-0.983	23.207	-0.094	-0.094	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.103	-0.028	21.818	0.022	0.022	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.040	0.032	25.516	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.044	0.012	22.511	0.009	0.009	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.030	0.011	22.827	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.779	-0.901	22.762	0.053	0.053	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.101	-0.061	19.876	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.041	0.014	18.345	0.000	0.000	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.885	0.994	17.977	-0.119	-0.119	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.054	-0.024	17.029	0.063	0.063	0.000	0.000	0.000	0.000
66	A	331	LEU	0	-0.001	-0.008	12.792	0.115	0.115	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.890	-0.951	12.984	-0.300	-0.300	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.079	-0.036	13.405	0.096	0.096	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.058	-0.014	11.545	0.148	0.148	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.079	0.020	5.387	0.413	0.413	0.000	0.000	0.000	0.000
71	A	336	MET	0	0.041	0.022	3.616	-2.341	0.029	0.540	-0.552	-2.358	0.002
72	A	337	GLU	-1	-0.859	-0.937	5.044	2.846	2.936	-0.001	-0.001	-0.088	0.000
73	A	338	VAL	0	-0.031	-0.019	6.666	0.590	0.590	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.029	0.003	2.732	-3.403	0.054	1.820	-1.553	-3.724	0.010
75	A	340	MET	0	0.000	0.052	2.533	1.196	4.539	1.750	-1.709	-3.385	0.012
76	A	341	MET	0	-0.017	0.003	3.318	-1.220	-1.327	0.063	0.324	-0.280	0.002
77	A	342	GLY	0	-0.003	0.000	5.584	-0.769	-0.769	0.000	0.000	0.000	0.000
78	A	343	LEU	0	0.008	0.006	2.822	-4.253	-1.659	0.410	-1.012	-1.993	0.008
79	A	344	MET	0	-0.038	0.012	4.758	-2.094	-1.954	-0.001	-0.009	-0.130	0.000
80	A	345	TRP	0	-0.004	0.005	7.682	-0.644	-0.644	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.822	0.914	2.460	-6.346	-4.726	0.687	-0.903	-1.403	0.011
82	A	347	SER	0	0.002	-0.032	7.690	-0.449	-0.449	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.013	0.020	10.402	-0.161	-0.161	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.930	-0.955	13.061	0.686	0.686	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.079	-0.037	12.730	-0.177	-0.177	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.024	-0.030	14.165	0.186	0.186	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.013	-0.009	15.200	-0.117	-0.117	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.951	0.994	12.755	-0.703	-0.703	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.016	0.019	6.357	0.226	0.226	0.000	0.000	0.000	0.000
90	A	355	ILE	0	-0.026	-0.021	8.391	-0.443	-0.443	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.018	0.007	2.709	-3.398	-0.401	3.436	-1.221	-5.212	0.018
92	A	357	ALA	0	0.038	0.004	4.551	-1.964	-1.843	-0.001	-0.011	-0.110	0.000
93	A	358	PRO	0	-0.013	-0.005	7.268	0.450	0.450	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.789	-0.900	9.878	-1.636	-1.636	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.032	-0.023	4.825	-0.308	-0.308	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.029	-0.018	8.126	0.409	0.409	0.000	0.000	0.000	0.000
97	A	362	LEU	0	0.007	0.010	7.076	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.826	-0.920	10.885	1.361	1.361	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.863	0.906	11.019	-1.350	-1.350	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.945	-0.997	11.644	0.897	0.897	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.835	-0.949	11.965	0.411	0.411	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.029	0.003	8.662	-0.147	-0.147	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.818	0.940	9.159	-0.756	-0.756	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.145	-0.051	11.542	-0.200	-0.200	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.080	0.030	5.159	-0.266	-0.266	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.898	-0.951	8.015	0.123	0.123	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.035	0.013	6.489	-0.864	-0.864	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.024	0.011	2.800	-0.418	1.159	0.422	-0.477	-1.522	0.004
109	A	374	LEU	0	-0.040	-0.012	5.657	1.578	1.629	-0.001	0.000	-0.050	0.000
110	A	375	GLU	-1	-0.926	-0.956	7.592	2.438	2.438	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.054	0.028	2.443	0.305	-1.525	5.405	-0.739	-2.837	0.011
112	A	377	PHE	0	0.029	-0.013	4.178	-1.346	-0.802	0.003	-0.076	-0.472	0.000
113	A	378	ASP	-1	-0.772	-0.868	6.765	1.523	1.523	0.000	0.000	0.000	0.000
114	A	379	MET	0	-0.062	0.003	7.480	-0.377	-0.377	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.000	-0.007	3.978	-0.983	-0.614	0.001	-0.045	-0.325	0.000
116	A	381	LEU	0	0.010	0.011	8.610	-0.505	-0.505	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.010	0.003	11.512	-0.362	-0.362	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.007	-0.016	10.487	-0.388	-0.388	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.020	-0.017	9.399	-0.177	-0.177	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.038	-0.032	11.628	-0.317	-0.317	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.945	1.006	14.953	-1.287	-1.287	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.041	-0.004	11.016	-0.219	-0.219	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.907	0.952	13.696	-1.557	-1.557	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.971	-0.979	16.800	0.907	0.907	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.080	-0.038	17.985	-0.111	-0.111	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.963	0.982	19.155	-0.731	-0.731	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.026	0.011	13.208	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.031	-0.032	17.308	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.056	0.021	13.782	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.994	0.978	16.273	-0.265	-0.265	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.732	-0.817	17.607	0.706	0.706	0.000	0.000	0.000	0.000
132	A	397	TYR	0	-0.009	-0.004	9.246	0.145	0.145	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.022	-0.001	13.538	0.068	0.068	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.040	-0.007	15.312	-0.055	-0.055	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.054	0.016	12.735	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.842	0.905	8.927	-0.557	-0.557	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.010	0.007	12.252	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.039	-0.022	15.244	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.013	0.008	10.107	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.015	0.016	13.492	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.026	-0.027	14.447	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.022	-0.015	17.047	-0.125	-0.125	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.009	0.002	14.528	0.075	0.075	0.000	0.000	0.000	0.000
144	A	409	SER	0	-0.034	-0.041	17.031	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	410	MET	0	-0.005	0.006	18.359	0.008	0.008	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.031	0.014	21.240	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.004	0.010	23.649	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.036	0.007	24.920	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	414	VAL	0	-0.021	-0.005	27.589	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.033	-0.026	30.637	0.000	0.000	0.000	0.000	0.000	0.000
151	A	416	ALA	0	-0.010	-0.003	32.812	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.008	0.000	34.618	0.017	0.017	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.023	-0.011	31.874	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.911	-0.952	35.430	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	420	ALA	0	0.025	-0.002	35.101	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.858	-0.933	31.048	0.094	0.094	0.000	0.000	0.000	0.000
157	A	422	SER	0	0.014	0.002	26.640	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.046	0.008	27.195	0.020	0.020	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.885	0.941	27.755	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.920	0.974	27.571	0.008	0.008	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.059	0.040	21.081	0.007	0.007	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.009	0.012	24.389	0.032	0.032	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.024	-0.018	26.288	0.029	0.029	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.015	0.002	21.977	0.017	0.017	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.017	0.014	19.893	0.025	0.025	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.037	-0.010	22.613	0.024	0.024	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.047	0.029	24.723	0.013	0.013	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.010	-0.016	18.576	0.009	0.009	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.051	-0.036	21.833	0.058	0.058	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.952	-0.973	22.945	0.280	0.280	0.000	0.000	0.000	0.000
171	A	436	ALA	0	0.003	-0.005	22.248	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.007	-0.012	18.971	0.007	0.007	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.012	0.005	22.108	0.013	0.013	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.035	0.020	24.572	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.036	-0.031	21.291	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	441	ILE	0	0.007	0.010	22.096	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.029	0.046	25.173	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.826	0.920	27.024	-0.284	-0.284	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.072	-0.058	25.834	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.013	0.008	27.843	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.030	0.010	26.849	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.040	0.019	30.978	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.104	0.032	31.455	0.027	0.027	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.036	0.008	31.454	0.041	0.041	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.020	-0.005	29.053	0.047	0.047	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.026	-0.013	27.348	0.039	0.039	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.009	0.011	26.425	0.028	0.028	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.015	-0.003	26.330	0.043	0.043	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.732	0.831	20.315	-0.648	-0.648	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.025	0.010	21.914	0.071	0.071	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.027	0.008	21.608	0.056	0.056	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.008	-0.022	20.793	0.092	0.092	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.019	0.001	16.947	0.113	0.113	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.016	0.000	16.714	0.122	0.122	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.025	-0.015	17.482	0.066	0.066	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.007	-0.003	14.224	0.067	0.067	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.035	0.020	12.581	0.265	0.265	0.000	0.000	0.000	0.000
198	A	463	SER	0	-0.014	-0.001	12.971	0.133	0.133	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.027	-0.014	13.324	0.170	0.170	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.025	0.014	7.638	0.376	0.376	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.922	0.951	8.963	-0.796	-0.796	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.046	-0.027	10.548	-0.074	-0.074	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.060	-0.003	6.518	0.071	0.071	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.001	-0.029	5.502	1.403	1.514	-0.001	-0.002	-0.108	0.000
205	A	470	ASN	0	0.019	-0.003	6.896	-0.129	-0.129	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.932	0.972	5.791	-2.464	-2.464	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.053	0.023	2.746	-0.914	0.191	1.281	-0.946	-1.440	0.006
208	A	473	MET	0	-0.008	-0.005	3.649	-3.626	-3.449	0.020	0.577	-0.773	0.000
209	A	474	GLU	-1	-0.962	-0.962	6.565	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	475	HIS	0	0.015	0.038	1.697	-28.900	-38.019	24.643	-9.115	-6.409	-0.073
211	A	476	LEU	0	0.020	0.012	2.444	-5.559	-2.499	5.867	-2.556	-6.370	0.011
212	A	477	LEU	0	0.040	0.015	3.393	0.780	-0.137	0.091	1.377	-0.552	0.002
213	A	478	ASN	0	0.037	0.014	5.434	0.310	0.310	0.000	0.000	0.000	0.000
214	A	479	MET	0	0.006	-0.002	2.401	-1.327	-0.846	2.640	-0.919	-2.202	0.010
215	A	480	LYS	1	0.971	0.995	5.051	0.648	0.743	-0.001	-0.006	-0.088	0.000
216	A	481	CYS	0	-0.096	-0.053	6.975	0.096	0.096	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.846	0.934	8.152	0.828	0.828	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.053	-0.020	9.255	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.001	0.010	7.102	0.015	0.015	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.043	-0.021	3.110	-0.613	-0.038	0.035	-0.103	-0.506	0.000
221	A	486	PRO	0	-0.033	-0.017	6.165	0.118	0.118	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.011	-0.004	6.038	-0.554	-0.554	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.038	-0.026	5.957	0.435	0.435	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.842	-0.919	9.967	-1.527	-1.527	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.020	0.040	11.205	0.165	0.165	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.017	-0.023	3.878	-0.314	-0.097	0.001	-0.031	-0.187	0.000
227	A	492	LEU	0	-0.054	-0.052	8.550	0.270	0.270	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.996	-0.984	10.166	-0.687	-0.687	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.066	-0.037	10.102	0.193	0.193	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.977	-0.976	6.761	-0.332	-0.332	0.000	0.000	0.000	0.000
232	A	533	HOH	0	-0.026	-0.017	2.870	-1.674	-0.555	0.274	-0.626	-0.767	0.004

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Interactive mode: IFIE and PIEDA for fragment #231(A:531:196 )