FMO DATABASE

FMODB ID: 9Y972

Calculation Name: 2JJ3-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: (3as,4r,9br)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

ligand 3-letter code: JJ3

PDB ID: 2JJ3

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	-2981196.653731
FMO2-HF: Nuclear repulsion	2885806.816338
FMO2-HF: Total energy	-95389.837393
FMO2-MP2: Total energy	-95657.327285

3D Structure

Snapshot

Ligand structure

JJ3

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.
-78.0799	-125.3960	170.6227	-43.8887	-79.4179	0.1517

Interactive mode: IFIE and PIEDA for fragment #231(A:1499:JJ3 )

Summations of interaction energy for fragment #231(A:1499:JJ3 )

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.
-78.081	-125.397	170.622	-43.889	-79.42	-0.151

Interaction energy analysis for fragmet #231(A:1499:JJ3 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.152 / q_NPA : -0.145

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	-0.084	-0.052	26.714	-0.008	-0.008	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.167	0.067	25.903	0.009	0.009	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.016	0.021	21.933	0.000	0.000	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.030	0.007	21.111	0.004	0.004	0.000	0.000	0.000	0.000
5	A	270	LEU	0	0.023	0.013	20.761	0.010	0.010	0.000	0.000	0.000	0.000
6	A	271	THR	0	-0.008	-0.008	21.048	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.028	-0.023	17.004	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.027	-0.015	16.619	0.011	0.011	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.936	-0.970	16.923	0.079	0.079	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.093	-0.035	16.176	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.844	-0.909	12.118	0.314	0.314	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.026	-0.012	8.749	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.007	0.016	10.832	0.075	0.075	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.021	0.001	9.375	-0.087	-0.087	0.000	0.000	0.000	0.000
15	A	280	VAL	0	0.009	0.007	6.303	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	281	LEU	0	0.024	0.011	8.112	0.070	0.070	0.000	0.000	0.000	0.000
17	A	282	ILE	0	0.029	0.007	6.802	-0.108	-0.108	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.045	-0.031	9.552	0.004	0.004	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.979	1.008	11.800	-0.457	-0.457	0.000	0.000	0.000	0.000
20	A	285	PRO	0	0.051	0.014	13.877	0.028	0.028	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.061	-0.013	17.258	0.019	0.019	0.000	0.000	0.000	0.000
22	A	287	ALA	0	-0.045	-0.024	18.641	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.060	0.016	16.868	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.000	-0.002	14.916	0.015	0.015	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.002	-0.021	11.412	0.024	0.024	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.848	-0.934	11.322	-0.105	-0.105	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.017	0.021	12.570	0.040	0.040	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.018	0.002	9.154	0.092	0.092	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.082	0.041	4.200	-0.293	-0.105	0.000	-0.011	-0.176	0.000
30	A	295	MET	0	0.029	0.018	2.774	-2.392	-0.688	2.659	-0.958	-3.406	0.012
31	A	296	MET	0	-0.011	0.036	4.134	-0.746	-0.417	0.001	-0.050	-0.280	0.000
32	A	297	SER	0	-0.038	-0.014	6.544	-0.244	-0.244	0.000	0.000	0.000	0.000
33	A	298	LEU	0	-0.008	-0.003	2.077	-4.748	-1.721	3.331	-1.442	-4.916	0.008
34	A	299	THR	0	0.032	-0.033	1.768	2.397	-8.818	29.080	-11.183	-6.683	-0.003
35	A	300	LYS	1	0.915	0.977	2.707	11.256	-0.326	-0.066	12.559	-0.911	-0.009
36	A	301	LEU	0	-0.049	-0.036	2.704	-0.862	0.685	0.356	-0.434	-1.469	0.002
37	A	302	ALA	0	0.037	0.015	1.935	-1.347	-3.231	7.612	-2.414	-3.315	-0.007
38	A	303	ASP	-1	-0.889	-0.944	3.647	-0.657	-0.278	0.016	-0.023	-0.372	0.000
39	A	304	LYS	1	0.913	0.966	5.429	0.786	0.786	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.820	-0.860	1.403	-34.531	-56.850	47.083	-20.040	-4.723	-0.115
41	A	306	LEU	0	0.036	0.018	5.340	0.619	0.619	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.060	0.040	8.284	0.194	0.194	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.034	-0.032	8.686	0.248	0.248	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.037	0.008	7.010	0.142	0.142	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.057	0.033	9.910	0.108	0.108	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.066	-0.047	13.257	0.044	0.044	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.020	-0.011	11.833	0.046	0.046	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.056	0.023	13.720	0.024	0.024	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.905	0.951	15.469	0.031	0.031	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.923	0.966	16.062	0.024	0.024	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.011	0.020	15.462	0.008	0.008	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.020	-0.031	19.441	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.064	0.031	23.278	0.005	0.005	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.016	0.020	17.938	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.012	-0.015	21.372	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-1.001	-0.991	23.196	0.029	0.029	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.038	-0.001	21.821	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	323	SER	0	-0.007	0.003	25.645	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.053	0.010	21.613	0.006	0.006	0.000	0.000	0.000	0.000
60	A	325	PHE	0	-0.007	0.002	21.396	0.007	0.007	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.713	-0.852	21.173	0.056	0.056	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.086	-0.045	19.882	0.012	0.012	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.071	0.031	16.430	0.019	0.019	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.898	0.965	16.098	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.051	-0.035	16.557	0.020	0.020	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.023	-0.013	13.527	0.042	0.042	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.862	-0.920	11.881	0.336	0.336	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.016	-0.008	11.375	0.082	0.082	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.018	0.003	10.777	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	335	TRP	0	-0.001	-0.004	3.686	-0.507	0.143	0.004	-0.061	-0.593	0.000
71	A	336	MET	0	0.046	0.032	2.444	-3.693	-1.077	2.289	-0.922	-3.983	0.001
72	A	337	GLU	-1	-0.838	-0.937	4.734	-0.101	0.083	-0.001	-0.005	-0.178	0.000
73	A	338	VAL	0	-0.017	-0.009	6.691	0.034	0.034	0.000	0.000	0.000	0.000
74	A	339	LEU	0	0.005	0.020	2.653	-2.924	-0.440	3.400	-1.491	-4.393	0.008
75	A	340	MET	0	-0.013	0.002	2.424	-3.048	0.359	3.060	-1.400	-5.067	-0.013
76	A	341	MET	0	-0.013	0.006	3.454	0.282	0.304	0.009	0.137	-0.168	0.000
77	A	342	GLY	0	-0.007	-0.007	5.488	-0.117	-0.117	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.009	-0.008	2.680	-2.583	-0.525	0.422	-0.696	-1.784	0.005
79	A	344	MET	0	-0.024	-0.005	4.594	-0.793	-0.654	-0.001	-0.015	-0.123	0.000
80	A	345	TRP	0	0.003	0.004	7.514	-0.195	-0.195	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.850	0.925	2.566	-6.476	-4.964	0.428	-0.739	-1.200	0.008
82	A	347	SER	0	-0.025	-0.024	7.521	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.049	-0.011	10.252	-0.160	-0.160	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.909	-0.950	12.776	0.345	0.345	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.057	-0.032	13.785	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.004	-0.007	13.737	0.079	0.079	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.011	-0.003	12.611	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.942	0.967	10.791	-0.539	-0.539	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.035	0.025	4.643	-0.167	-0.034	-0.001	-0.004	-0.129	0.000
90	A	355	ILE	0	-0.002	0.003	8.292	0.059	0.059	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.045	0.018	1.964	-3.533	-1.498	5.228	-1.581	-5.682	0.011
92	A	357	ALA	0	0.019	0.004	4.475	-0.824	-0.696	-0.001	-0.016	-0.112	0.000
93	A	358	PRO	0	-0.047	-0.028	7.058	0.142	0.142	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.931	-0.958	10.063	0.258	0.258	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.080	-0.036	6.056	-0.101	-0.101	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.013	-0.007	8.549	0.424	0.424	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.002	0.003	5.869	-0.065	-0.065	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.886	-0.954	9.222	0.679	0.679	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.928	0.955	8.855	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.882	-0.949	9.311	0.139	0.139	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.840	-0.908	9.384	0.638	0.638	0.000	0.000	0.000	0.000
102	A	367	GLY	0	-0.010	-0.015	6.850	0.039	0.039	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.828	0.908	7.616	-0.302	-0.302	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.085	-0.025	9.640	-0.095	-0.095	0.000	0.000	0.000	0.000
105	A	370	VAL	0	-0.002	-0.006	5.778	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.882	-0.946	8.385	-0.815	-0.815	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.019	-0.002	6.735	-0.592	-0.592	0.000	0.000	0.000	0.000
108	A	373	ILE	0	0.012	0.009	2.277	-2.081	-0.843	1.533	-0.513	-2.258	0.001
109	A	374	LEU	0	-0.030	-0.009	5.149	0.431	0.538	-0.001	-0.003	-0.104	0.000
110	A	375	GLU	-1	-0.931	-0.964	7.538	-1.101	-1.101	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.033	0.011	2.048	-0.906	-1.041	3.705	-0.685	-2.885	-0.002
112	A	377	PHE	0	0.021	-0.010	2.116	-0.286	-0.529	2.714	-0.474	-1.997	0.003
113	A	378	ASP	-1	-0.831	-0.918	5.259	0.131	0.146	-0.001	-0.001	-0.014	0.000
114	A	379	MET	0	-0.071	0.002	6.829	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.020	0.015	2.875	-0.728	0.137	0.158	-0.147	-0.875	-0.001
116	A	381	LEU	0	-0.004	0.026	7.212	0.129	0.129	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.006	-0.001	9.624	0.003	0.003	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.028	-0.028	10.327	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.007	-0.030	9.549	0.075	0.075	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.022	-0.031	11.619	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.951	1.003	14.969	-0.148	-0.148	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.047	0.007	10.923	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.919	0.968	14.577	-0.424	-0.424	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.974	-0.981	16.905	0.168	0.168	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.095	-0.037	17.853	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.979	0.990	19.411	-0.195	-0.195	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.032	0.004	13.608	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.027	-0.026	17.607	0.011	0.011	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.078	0.029	15.308	0.019	0.019	0.000	0.000	0.000	0.000
130	A	395	LYS	0	0.019	0.000	17.076	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.737	-0.843	18.157	0.188	0.188	0.000	0.000	0.000	0.000
132	A	397	TYR	0	0.024	0.021	9.664	0.049	0.049	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.027	-0.005	13.845	0.020	0.020	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.041	-0.007	15.749	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.045	0.010	12.766	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.834	0.907	9.276	-0.442	-0.442	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.013	0.010	12.401	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.034	-0.027	15.339	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.036	-0.014	10.077	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.013	0.009	13.305	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.016	-0.017	14.196	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.030	-0.012	16.728	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.024	0.003	14.039	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	409	SER	0	0.003	0.005	15.575	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.034	-0.001	18.396	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.043	0.006	19.849	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.050	0.006	20.883	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.007	0.042	23.544	0.000	0.000	0.000	0.000	0.000	0.000
149	A	414	VAL	0	0.001	0.005	25.822	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.075	-0.059	27.990	0.002	0.002	0.000	0.000	0.000	0.000
151	A	416	ALA	0	-0.022	0.009	25.855	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.036	-0.022	25.816	0.000	0.000	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.037	-0.021	28.849	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.960	-0.962	31.609	0.010	0.010	0.000	0.000	0.000	0.000
155	A	420	ALA	0	0.065	0.038	30.392	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.973	-0.988	32.403	0.020	0.020	0.000	0.000	0.000	0.000
157	A	422	SER	0	-0.088	-0.089	26.644	0.002	0.002	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.085	0.054	27.336	0.006	0.006	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.961	0.969	27.936	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.921	0.959	27.622	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.065	0.043	21.029	0.004	0.004	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.017	0.007	24.266	0.007	0.007	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.040	-0.028	26.468	0.005	0.005	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.010	0.008	22.276	0.004	0.004	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.005	0.004	19.724	0.009	0.009	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.002	0.004	22.736	0.007	0.007	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.027	0.030	24.841	0.002	0.002	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.025	-0.018	18.709	0.005	0.005	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.015	-0.012	22.105	0.011	0.011	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.888	-0.943	23.304	0.070	0.070	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.075	-0.031	22.652	0.001	0.001	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.047	0.013	19.497	0.005	0.005	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.015	0.008	22.578	0.002	0.002	0.000	0.000	0.000	0.000
174	A	439	TRP	0	-0.020	-0.009	25.447	0.001	0.001	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.070	-0.049	21.797	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.029	-0.021	22.542	0.000	0.000	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.034	0.028	25.644	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.854	0.942	26.056	-0.121	-0.121	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.035	-0.023	26.587	0.004	0.004	0.000	0.000	0.000	0.000
180	A	445	GLY	0	-0.021	-0.009	28.516	0.000	0.000	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.041	0.006	27.501	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.027	0.000	31.692	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.092	0.017	32.070	0.003	0.003	0.000	0.000	0.000	0.000
184	A	449	GLN	0	-0.006	0.004	32.051	0.005	0.005	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.085	0.033	29.463	0.000	0.000	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.017	-0.005	27.907	0.007	0.007	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.019	0.014	26.978	0.005	0.005	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.023	-0.013	26.798	0.000	0.000	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.728	0.840	20.734	-0.170	-0.170	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.050	0.027	22.274	0.011	0.011	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.017	0.001	21.941	0.006	0.006	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.024	-0.027	21.296	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.012	-0.005	17.882	0.007	0.007	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.011	-0.005	17.186	0.010	0.010	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.037	-0.011	18.139	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	461	LEU	0	0.010	0.009	14.361	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.014	0.013	13.553	0.000	0.000	0.000	0.000	0.000	0.000
198	A	463	SER	0	-0.001	0.008	13.443	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.011	-0.010	12.751	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.000	0.007	8.159	-0.087	-0.087	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.910	0.962	8.803	-0.157	-0.157	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.037	-0.025	9.834	-0.087	-0.087	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.058	0.001	6.076	-0.153	-0.153	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.046	0.008	5.220	-0.523	-0.523	0.000	0.000	0.000	0.000
205	A	470	ASN	0	-0.020	-0.014	6.017	0.127	0.127	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.956	0.982	6.077	0.915	0.915	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.017	0.003	2.637	-2.025	-1.235	0.627	-0.601	-0.816	0.001
208	A	473	MET	0	0.007	0.002	3.144	-0.140	1.031	0.262	-0.094	-1.339	-0.004
209	A	474	GLU	-1	-0.971	-0.971	5.912	-0.644	-0.644	0.000	0.000	0.000	0.000
210	A	475	HIS	0	0.033	0.050	1.633	-19.351	-34.471	32.115	-10.729	-6.266	-0.064
211	A	476	LEU	0	0.042	0.008	2.112	-1.750	-1.247	11.560	-4.109	-7.953	0.007
212	A	477	LEU	0	-0.015	-0.010	2.898	3.930	-2.025	0.490	6.099	-0.634	0.003
213	A	478	ASN	0	-0.100	-0.038	5.801	-0.239	-0.239	0.000	0.000	0.000	0.000
214	A	479	MET	0	0.009	0.016	3.126	-2.125	-0.730	0.081	-0.393	-1.083	0.001
215	A	480	LYS	1	0.925	0.963	5.721	0.514	0.514	0.000	0.000	0.000	0.000
216	A	481	CYS	0	0.023	-0.008	6.599	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.934	0.963	7.944	0.030	0.030	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.046	-0.025	9.866	0.009	0.009	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.022	-0.014	5.507	0.043	0.043	0.000	0.000	0.000	0.000
220	A	485	VAL	0	0.026	0.006	4.703	-0.049	0.075	-0.001	-0.010	-0.113	0.000
221	A	486	PRO	0	-0.001	0.020	4.342	-0.482	-0.315	0.000	-0.019	-0.148	0.000
222	A	487	VAL	0	0.035	-0.001	2.138	3.634	-4.298	12.472	-1.382	-3.159	-0.004
223	A	488	TYR	0	-0.056	-0.035	4.489	0.028	0.145	0.000	-0.033	-0.083	0.000
224	A	489	ASP	-1	-0.864	-0.941	6.847	0.055	0.055	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.012	0.009	6.980	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.043	-0.031	7.594	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.029	-0.032	9.343	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.988	-0.975	12.036	-0.106	-0.106	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.139	-0.057	8.340	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-1.010	-0.984	12.557	0.018	0.018	0.000	0.000	0.000	0.000
232	A	2006	HOH	0	-0.054	-0.042	4.382	0.416	0.451	0.000	-0.006	-0.030	0.000

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Interactive mode: IFIE and PIEDA for fragment #231(A:1499:JJ3 )