FMO DATABASE

FMODB ID: XR68X

Calculation Name: 2JJ3-A-Xray11

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: 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	-3044354.305895
FMO2-HF: Nuclear repulsion	2947736.432029
FMO2-HF: Total energy	-96617.873866
FMO2-MP2: Total energy	-96888.89952

3D Structure

Snapshot

Ligand structure

JJ3

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.
-77.964	-123.800	169.403	-42.942	-80.620	0.159

Interactive mode: IFIE and PIEDA for fragment #235(A:1499:JJ3)

Summations of interaction energy for fragment #235(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.
-77.964	-123.8	169.403	-42.942	-80.62	-0.159

Interaction energy analysis for fragmet #235(A:1499:JJ3)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.157 / q_NPA : -0.143

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	264	SER	1	0.863	0.923	27.797	-0.054	-0.054	0.000	0.000	0.000	0.000
2	A	265	PRO	0	0.159	0.063	26.103	0.001	0.001	0.000	0.000	0.000	0.000
3	A	266	GLU	-1	-0.882	-0.941	25.444	0.081	0.081	0.000	0.000	0.000	0.000
4	A	267	GLN	0	0.064	0.031	25.800	0.009	0.009	0.000	0.000	0.000	0.000
5	A	268	LEU	0	-0.039	-0.014	21.778	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	269	VAL	0	0.031	0.004	21.085	0.005	0.005	0.000	0.000	0.000	0.000
7	A	270	LEU	0	0.007	0.006	20.647	0.010	0.010	0.000	0.000	0.000	0.000
8	A	271	THR	0	-0.014	-0.011	20.911	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	272	LEU	0	-0.033	-0.025	16.850	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	273	LEU	0	-0.033	-0.017	16.505	0.008	0.008	0.000	0.000	0.000	0.000
11	A	274	GLU	-1	-0.937	-0.970	16.846	0.080	0.080	0.000	0.000	0.000	0.000
12	A	275	ALA	0	-0.090	-0.033	16.049	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	276	GLU	-1	-0.845	-0.909	12.039	0.252	0.252	0.000	0.000	0.000	0.000
14	A	277	PRO	0	-0.032	-0.015	8.669	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	278	PRO	0	-0.005	0.017	10.768	0.087	0.087	0.000	0.000	0.000	0.000
16	A	279	HIS	0	0.021	0.001	9.390	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	280	VAL	0	0.015	0.012	6.402	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	281	LEU	0	0.024	0.011	8.258	0.144	0.144	0.000	0.000	0.000	0.000
19	A	282	ILE	0	0.034	0.012	6.799	-0.142	-0.142	0.000	0.000	0.000	0.000
20	A	283	SER	0	-0.045	-0.034	9.550	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	284	ARG	1	0.887	0.946	12.829	-0.461	-0.461	0.000	0.000	0.000	0.000
22	A	285	PRO	0	-0.033	-0.014	13.599	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	286	SER	0	-0.016	-0.032	16.597	0.003	0.003	0.000	0.000	0.000	0.000
24	A	287	ALA	0	0.022	-0.003	18.051	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	288	PRO	0	-0.024	0.009	14.029	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	289	PHE	0	0.079	0.012	12.265	0.019	0.019	0.000	0.000	0.000	0.000
27	A	290	THR	0	-0.039	-0.039	10.031	0.032	0.032	0.000	0.000	0.000	0.000
28	A	291	GLU	-1	-0.899	-0.910	11.969	0.160	0.160	0.000	0.000	0.000	0.000
29	A	292	ALA	0	0.047	0.009	12.978	0.047	0.047	0.000	0.000	0.000	0.000
30	A	293	SER	0	-0.025	0.004	9.733	0.068	0.068	0.000	0.000	0.000	0.000
31	A	294	MET	0	0.076	0.042	4.201	-0.276	-0.083	0.000	-0.012	-0.181	0.000
32	A	295	MET	0	0.031	0.018	2.778	-2.230	-0.511	2.681	-0.967	-3.432	0.012
33	A	296	MET	0	-0.047	0.024	4.130	-0.674	-0.327	0.001	-0.050	-0.298	0.000
34	A	297	SER	0	-0.025	-0.013	6.554	-0.219	-0.219	0.000	0.000	0.000	0.000
35	A	298	LEU	0	-0.008	-0.001	2.076	-4.691	-1.674	3.347	-1.445	-4.919	0.008
36	A	299	THR	0	0.028	-0.032	1.751	2.512	-8.675	29.374	-11.471	-6.716	0.000
37	A	300	LYS	1	0.887	0.962	2.718	11.340	-0.477	-0.079	12.772	-0.876	-0.009
38	A	301	LEU	0	-0.047	-0.035	2.700	-0.960	0.551	0.341	-0.422	-1.431	0.002
39	A	302	ALA	0	0.043	0.021	1.943	-1.457	-3.307	7.584	-2.407	-3.327	-0.005
40	A	303	ASP	-1	-0.894	-0.948	3.678	-0.714	-0.345	0.016	-0.026	-0.358	0.000
41	A	304	LYS	1	0.908	0.962	5.480	0.552	0.552	0.000	0.000	0.000	0.000
42	A	305	GLU	-1	-0.856	-0.898	1.432	-34.158	-53.980	43.355	-18.219	-5.313	-0.118
43	A	306	LEU	0	0.034	0.015	5.309	0.569	0.569	0.000	0.000	0.000	0.000
44	A	307	VAL	0	0.057	0.038	8.166	0.198	0.198	0.000	0.000	0.000	0.000
45	A	308	HIS	0	-0.032	-0.031	8.670	0.236	0.236	0.000	0.000	0.000	0.000
46	A	309	MET	0	-0.046	0.005	6.822	0.162	0.162	0.000	0.000	0.000	0.000
47	A	310	ILE	0	0.058	0.033	9.760	0.124	0.124	0.000	0.000	0.000	0.000
48	A	311	SER	0	-0.059	-0.042	13.135	0.057	0.057	0.000	0.000	0.000	0.000
49	A	312	TRP	0	-0.024	-0.013	11.687	0.044	0.044	0.000	0.000	0.000	0.000
50	A	313	ALA	0	0.053	0.021	13.557	0.033	0.033	0.000	0.000	0.000	0.000
51	A	314	LYS	1	0.919	0.958	15.296	0.059	0.059	0.000	0.000	0.000	0.000
52	A	315	LYS	1	0.922	0.966	15.971	0.047	0.047	0.000	0.000	0.000	0.000
53	A	316	ILE	0	-0.014	0.018	15.282	0.013	0.013	0.000	0.000	0.000	0.000
54	A	317	PRO	0	-0.028	-0.036	19.276	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.062	0.028	23.111	0.004	0.004	0.000	0.000	0.000	0.000
56	A	319	PHE	0	0.014	0.020	17.749	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	320	VAL	0	-0.015	-0.018	21.209	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	321	GLU	-1	-1.000	-0.992	23.023	0.017	0.017	0.000	0.000	0.000	0.000
59	A	322	LEU	0	-0.035	0.002	21.671	0.000	0.000	0.000	0.000	0.000	0.000
60	A	323	SER	0	0.006	-0.011	25.452	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.040	0.005	21.593	0.004	0.004	0.000	0.000	0.000	0.000
62	A	325	PHE	0	-0.027	-0.005	21.378	0.005	0.005	0.000	0.000	0.000	0.000
63	A	326	ASP	-1	-0.736	-0.857	21.161	0.031	0.031	0.000	0.000	0.000	0.000
64	A	327	GLN	0	-0.089	-0.047	19.792	0.007	0.007	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.055	0.023	16.415	0.012	0.012	0.000	0.000	0.000	0.000
66	A	329	ARG	1	0.902	0.965	16.085	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	330	LEU	0	-0.051	-0.035	16.548	0.017	0.017	0.000	0.000	0.000	0.000
68	A	331	LEU	0	-0.003	-0.020	13.339	0.030	0.030	0.000	0.000	0.000	0.000
69	A	332	GLU	-1	-0.868	-0.926	11.869	0.281	0.281	0.000	0.000	0.000	0.000
70	A	333	SER	0	-0.010	-0.003	11.371	0.078	0.078	0.000	0.000	0.000	0.000
71	A	334	CYS	0	-0.045	-0.001	11.305	0.010	0.010	0.000	0.000	0.000	0.000
72	A	335	TRP	0	0.031	-0.001	3.694	-0.553	0.100	0.004	-0.062	-0.594	0.000
73	A	336	MET	0	0.043	0.029	2.443	-3.810	-1.195	2.291	-0.919	-3.987	0.001
74	A	337	GLU	-1	-0.837	-0.937	4.735	-0.232	-0.046	-0.001	-0.005	-0.180	0.000
75	A	338	VAL	0	-0.018	-0.008	6.694	0.046	0.046	0.000	0.000	0.000	0.000
76	A	339	LEU	0	0.000	0.016	2.654	-2.859	-0.297	3.438	-1.534	-4.466	0.008
77	A	340	MET	0	-0.010	0.004	2.425	-2.798	0.606	3.054	-1.395	-5.063	-0.013
78	A	341	MET	0	-0.014	0.005	3.456	0.351	0.373	0.009	0.137	-0.168	0.000
79	A	342	GLY	0	-0.011	-0.009	5.490	-0.065	-0.065	0.000	0.000	0.000	0.000
80	A	343	LEU	0	-0.006	-0.007	2.676	-2.511	-0.461	0.424	-0.697	-1.776	0.005
81	A	344	MET	0	-0.022	-0.004	4.591	-0.772	-0.632	0.000	-0.015	-0.124	0.000
82	A	345	TRP	0	0.000	0.003	7.512	-0.193	-0.193	0.000	0.000	0.000	0.000
83	A	346	ARG	1	0.846	0.922	2.571	-6.801	-5.331	0.424	-0.716	-1.178	0.008
84	A	347	SER	0	-0.022	-0.022	7.517	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	348	ILE	0	-0.052	-0.012	10.248	-0.173	-0.173	0.000	0.000	0.000	0.000
86	A	349	ASP	-1	-0.913	-0.952	12.773	0.359	0.359	0.000	0.000	0.000	0.000
87	A	350	HIS	0	-0.056	-0.031	13.781	-0.085	-0.085	0.000	0.000	0.000	0.000
88	A	351	PRO	0	-0.004	-0.007	13.737	0.081	0.081	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.009	-0.002	12.611	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.944	0.968	10.791	-0.588	-0.588	0.000	0.000	0.000	0.000
91	A	354	LEU	0	0.035	0.025	4.644	-0.179	-0.046	-0.001	-0.004	-0.129	0.000
92	A	355	ILE	0	-0.004	0.002	8.291	0.088	0.088	0.000	0.000	0.000	0.000
93	A	356	PHE	0	0.050	0.020	1.963	-3.538	-1.530	5.241	-1.571	-5.678	0.011
94	A	357	ALA	0	0.020	0.005	4.563	-0.489	-0.364	-0.001	-0.012	-0.113	0.000
95	A	358	PRO	0	-0.040	-0.023	7.236	0.070	0.070	0.000	0.000	0.000	0.000
96	A	359	ASP	-1	-0.859	-0.914	10.251	0.357	0.357	0.000	0.000	0.000	0.000
97	A	360	LEU	0	-0.039	-0.019	6.052	-0.131	-0.131	0.000	0.000	0.000	0.000
98	A	361	VAL	0	-0.013	-0.005	8.549	0.481	0.481	0.000	0.000	0.000	0.000
99	A	362	LEU	0	0.011	0.010	5.867	-0.064	-0.064	0.000	0.000	0.000	0.000
100	A	363	ASP	-1	-0.889	-0.956	9.222	0.703	0.703	0.000	0.000	0.000	0.000
101	A	364	ARG	1	0.927	0.955	8.854	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	365	ASP	-1	-0.882	-0.949	9.311	0.099	0.099	0.000	0.000	0.000	0.000
103	A	366	GLU	-1	-0.833	-0.904	9.384	0.675	0.675	0.000	0.000	0.000	0.000
104	A	367	GLY	0	-0.012	-0.015	6.850	0.024	0.024	0.000	0.000	0.000	0.000
105	A	368	LYS	1	0.828	0.908	7.616	-0.297	-0.297	0.000	0.000	0.000	0.000
106	A	369	CYS	0	-0.083	-0.024	9.641	-0.091	-0.091	0.000	0.000	0.000	0.000
107	A	370	VAL	0	-0.005	-0.008	5.669	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	371	GLU	-1	-0.884	-0.947	8.385	-0.907	-0.907	0.000	0.000	0.000	0.000
109	A	372	GLY	0	0.024	0.001	6.686	-0.647	-0.647	0.000	0.000	0.000	0.000
110	A	373	ILE	0	0.011	0.009	2.276	-2.101	-0.852	1.538	-0.518	-2.268	0.001
111	A	374	LEU	0	-0.031	-0.009	5.150	0.471	0.578	-0.001	-0.003	-0.104	0.000
112	A	375	GLU	-1	-0.929	-0.963	7.534	-1.169	-1.169	0.000	0.000	0.000	0.000
113	A	376	ILE	0	0.034	0.011	2.048	-0.889	-1.021	3.707	-0.688	-2.886	-0.003
114	A	377	PHE	0	0.020	-0.010	2.116	-0.247	-0.496	2.716	-0.472	-1.995	0.003
115	A	378	ASP	-1	-0.831	-0.918	5.259	0.106	0.121	-0.001	-0.001	-0.013	0.000
116	A	379	MET	0	-0.070	0.002	6.829	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	380	LEU	0	0.020	0.015	2.876	-0.704	0.159	0.157	-0.147	-0.874	-0.001
118	A	381	LEU	0	-0.004	0.026	7.212	0.150	0.150	0.000	0.000	0.000	0.000
119	A	382	ALA	0	-0.005	0.000	9.625	0.011	0.011	0.000	0.000	0.000	0.000
120	A	383	THR	0	-0.027	-0.028	10.327	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	384	THR	0	-0.009	-0.031	9.547	0.080	0.080	0.000	0.000	0.000	0.000
122	A	385	SER	0	-0.022	-0.031	11.617	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	386	ARG	1	0.952	1.004	14.969	-0.124	-0.124	0.000	0.000	0.000	0.000
124	A	387	PHE	0	0.046	0.006	10.923	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	388	ARG	1	0.919	0.967	14.573	-0.425	-0.425	0.000	0.000	0.000	0.000
126	A	389	GLU	-1	-0.970	-0.979	16.903	0.161	0.161	0.000	0.000	0.000	0.000
127	A	390	LEU	0	-0.093	-0.036	17.853	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	391	LYS	1	0.979	0.991	19.409	-0.193	-0.193	0.000	0.000	0.000	0.000
129	A	392	LEU	0	-0.028	0.007	13.608	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	393	GLN	0	-0.047	-0.038	17.606	0.014	0.014	0.000	0.000	0.000	0.000
131	A	394	HIS	0	0.088	0.031	15.264	0.008	0.008	0.000	0.000	0.000	0.000
132	A	395	LYS	1	0.943	0.965	17.076	-0.145	-0.145	0.000	0.000	0.000	0.000
133	A	396	GLU	-1	-0.741	-0.843	18.158	0.168	0.168	0.000	0.000	0.000	0.000
134	A	397	TYR	0	0.029	0.024	9.666	0.033	0.033	0.000	0.000	0.000	0.000
135	A	398	LEU	0	-0.020	0.000	13.846	0.008	0.008	0.000	0.000	0.000	0.000
136	A	399	CYS	0	-0.038	-0.007	15.750	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	400	VAL	0	0.044	0.009	12.768	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	401	LYS	1	0.833	0.907	9.278	-0.332	-0.332	0.000	0.000	0.000	0.000
139	A	402	ALA	0	0.016	0.012	12.403	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	403	MET	0	-0.036	-0.028	15.343	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	404	ILE	0	-0.032	-0.011	10.081	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	405	LEU	0	0.025	0.018	13.309	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	406	LEU	0	-0.010	-0.017	14.200	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	407	ASN	0	-0.029	-0.012	16.743	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	408	SER	0	-0.027	0.003	14.049	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	409	SER	0	-0.010	0.000	15.577	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	410	MET	0	0.019	-0.009	18.396	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	411	TYR	0	0.027	-0.003	19.849	0.000	0.000	0.000	0.000	0.000	0.000
149	A	412	PRO	0	0.054	0.052	20.883	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	413	LEU	0	-0.021	0.007	23.029	0.001	0.001	0.000	0.000	0.000	0.000
151	A	414	VAL	0	-0.066	-0.029	25.475	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	415	THR	0	-0.025	-0.027	28.194	0.000	0.000	0.000	0.000	0.000	0.000
153	A	416	ALA	0	0.043	0.039	29.109	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	417	THR	0	-0.010	-0.020	30.943	0.001	0.001	0.000	0.000	0.000	0.000
155	A	418	GLN	0	0.013	0.010	30.764	0.001	0.001	0.000	0.000	0.000	0.000
156	A	419	ASP	-1	-0.807	-0.891	27.355	0.011	0.011	0.000	0.000	0.000	0.000
157	A	420	ALA	0	0.029	0.027	30.129	0.002	0.002	0.000	0.000	0.000	0.000
158	A	421	ASP	-1	-0.869	-0.928	31.626	0.013	0.013	0.000	0.000	0.000	0.000
159	A	422	SER	0	-0.023	-0.049	26.531	0.002	0.002	0.000	0.000	0.000	0.000
160	A	423	SER	0	0.055	0.011	27.205	0.002	0.002	0.000	0.000	0.000	0.000
161	A	424	ARG	1	0.807	0.896	28.025	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	425	LYS	1	0.882	0.941	27.615	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	426	LEU	0	0.060	0.036	21.033	0.004	0.004	0.000	0.000	0.000	0.000
164	A	427	ALA	0	0.017	0.007	24.271	0.005	0.005	0.000	0.000	0.000	0.000
165	A	428	HIS	0	-0.041	-0.027	26.473	0.004	0.004	0.000	0.000	0.000	0.000
166	A	429	LEU	0	0.008	0.007	22.279	0.004	0.004	0.000	0.000	0.000	0.000
167	A	430	LEU	0	0.005	0.004	19.729	0.008	0.008	0.000	0.000	0.000	0.000
168	A	431	ASN	0	0.002	0.006	22.740	0.007	0.007	0.000	0.000	0.000	0.000
169	A	432	ALA	0	0.006	0.019	24.844	0.003	0.003	0.000	0.000	0.000	0.000
170	A	433	VAL	0	-0.016	-0.014	18.713	0.005	0.005	0.000	0.000	0.000	0.000
171	A	434	THR	0	-0.013	-0.010	22.108	0.011	0.011	0.000	0.000	0.000	0.000
172	A	435	ASP	-1	-0.894	-0.947	23.307	0.054	0.054	0.000	0.000	0.000	0.000
173	A	436	ALA	0	-0.070	-0.032	22.646	0.002	0.002	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.044	0.018	19.499	0.007	0.007	0.000	0.000	0.000	0.000
175	A	438	VAL	0	0.018	0.010	22.580	0.004	0.004	0.000	0.000	0.000	0.000
176	A	439	TRP	0	-0.010	-0.003	25.456	0.002	0.002	0.000	0.000	0.000	0.000
177	A	440	VAL	0	-0.084	-0.057	21.797	0.002	0.002	0.000	0.000	0.000	0.000
178	A	441	ILE	0	-0.032	-0.023	22.544	0.002	0.002	0.000	0.000	0.000	0.000
179	A	442	ALA	0	0.045	0.035	25.645	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	443	LYS	1	0.854	0.945	26.108	-0.107	-0.107	0.000	0.000	0.000	0.000
181	A	444	SER	0	-0.045	-0.029	26.587	0.005	0.005	0.000	0.000	0.000	0.000
182	A	445	GLY	0	-0.018	-0.006	28.517	0.001	0.001	0.000	0.000	0.000	0.000
183	A	446	ILE	0	-0.038	0.008	27.501	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	447	SER	0	0.031	0.003	31.693	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	448	SER	0	0.090	0.016	32.071	0.003	0.003	0.000	0.000	0.000	0.000
186	A	449	GLN	0	-0.001	0.007	32.051	0.004	0.004	0.000	0.000	0.000	0.000
187	A	450	GLN	0	0.087	0.034	29.464	0.000	0.000	0.000	0.000	0.000	0.000
188	A	451	GLN	0	-0.023	-0.008	27.907	0.005	0.005	0.000	0.000	0.000	0.000
189	A	452	SER	0	0.020	0.014	26.979	0.003	0.003	0.000	0.000	0.000	0.000
190	A	453	MET	0	-0.020	-0.010	26.800	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	454	ARG	1	0.728	0.840	20.732	-0.157	-0.157	0.000	0.000	0.000	0.000
192	A	455	LEU	0	0.046	0.025	22.276	0.009	0.009	0.000	0.000	0.000	0.000
193	A	456	ALA	0	0.019	0.003	21.942	0.003	0.003	0.000	0.000	0.000	0.000
194	A	457	ASN	0	-0.022	-0.026	21.297	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	458	LEU	0	-0.015	-0.007	17.883	0.005	0.005	0.000	0.000	0.000	0.000
196	A	459	LEU	0	0.012	-0.005	17.188	0.006	0.006	0.000	0.000	0.000	0.000
197	A	460	MET	0	-0.034	-0.009	18.141	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	461	LEU	0	0.010	0.008	14.362	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	462	LEU	0	0.013	0.012	13.556	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	463	SER	0	0.001	0.009	13.444	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	464	HIS	0	-0.010	-0.010	12.751	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	465	VAL	0	-0.002	0.005	8.160	-0.092	-0.092	0.000	0.000	0.000	0.000
203	A	466	ARG	1	0.911	0.963	8.804	-0.108	-0.108	0.000	0.000	0.000	0.000
204	A	467	HIS	0	-0.036	-0.024	9.834	-0.092	-0.092	0.000	0.000	0.000	0.000
205	A	468	ALA	0	0.058	0.000	6.077	-0.150	-0.150	0.000	0.000	0.000	0.000
206	A	469	SER	0	0.045	0.006	5.220	-0.562	-0.562	0.000	0.000	0.000	0.000
207	A	470	ASN	0	-0.019	-0.014	6.017	0.131	0.131	0.000	0.000	0.000	0.000
208	A	471	LYS	1	0.957	0.983	6.075	0.990	0.990	0.000	0.000	0.000	0.000
209	A	472	GLY	0	0.015	0.002	2.637	-1.975	-1.184	0.623	-0.597	-0.817	0.001
210	A	473	MET	0	0.003	-0.001	3.146	0.059	1.235	0.257	-0.103	-1.330	-0.005
211	A	474	GLU	-1	-0.971	-0.971	5.915	-0.583	-0.583	0.000	0.000	0.000	0.000
212	A	475	HIS	0	0.042	0.052	1.623	-20.060	-35.467	33.101	-11.344	-6.349	-0.072
213	A	476	LEU	0	0.028	0.002	2.095	-1.296	-1.532	12.373	-4.074	-8.064	0.006
214	A	477	LEU	0	-0.038	-0.022	2.898	3.769	-2.142	0.495	6.034	-0.617	0.002
215	A	478	ASN	0	-0.058	-0.017	5.906	-0.288	-0.288	0.000	0.000	0.000	0.000
216	A	479	MET	0	0.011	0.022	2.735	-2.467	-0.837	0.388	-0.503	-1.515	0.002
217	A	480	LYS	1	0.975	0.983	5.681	0.523	0.523	0.000	0.000	0.000	0.000
218	A	481	CYS	0	-0.022	-0.019	6.805	0.049	0.049	0.000	0.000	0.000	0.000
219	A	482	LYS	1	0.928	0.957	8.789	0.056	0.056	0.000	0.000	0.000	0.000
220	A	483	ASN	0	-0.042	-0.025	9.849	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	484	VAL	0	0.019	-0.001	5.408	0.046	0.046	0.000	0.000	0.000	0.000
222	A	485	VAL	0	0.013	0.003	4.705	-0.048	0.064	-0.001	-0.009	-0.103	0.000
223	A	486	PRO	0	0.010	0.024	4.337	-0.449	-0.284	0.000	-0.019	-0.145	0.000
224	A	487	VAL	0	0.035	0.000	2.110	3.699	-4.277	12.549	-1.423	-3.149	-0.003
225	A	488	TYR	0	-0.047	-0.030	4.480	-0.001	0.118	0.000	-0.035	-0.084	0.000
226	A	489	ASP	-1	-0.859	-0.938	6.849	0.064	0.064	0.000	0.000	0.000	0.000
227	A	490	LEU	0	0.011	0.008	6.959	-0.024	-0.024	0.000	0.000	0.000	0.000
228	A	491	LEU	0	-0.028	-0.020	7.573	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	492	LEU	0	0.003	-0.010	9.322	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	493	GLU	-1	-0.966	-0.975	12.023	-0.081	-0.081	0.000	0.000	0.000	0.000
231	A	494	MET	0	-0.099	-0.048	8.306	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	495	LEU	0	-0.072	-0.033	12.526	0.004	0.004	0.000	0.000	0.000	0.000
233	A	496	ASN	0	-0.075	-0.020	15.243	0.007	0.007	0.000	0.000	0.000	0.000
234	A	497	ALA	-1	-1.003	-0.986	16.917	-0.036	-0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(A:1499:JJ3)