FMO DATABASE

FMODB ID: PZ5NX

Calculation Name: 2YJD-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 4-(2-propan-2-yloxybenzimidazol-1-yl)phenol

ligand 3-letter code: YJD

PDB ID: 2YJD

Chain ID: B

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	-3035662.239084
FMO2-HF: Nuclear repulsion	2939240.144556
FMO2-HF: Total energy	-96422.094528
FMO2-MP2: Total energy	-96692.453612

3D Structure

Snapshot

Ligand structure

YJD

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.
-82.011	-53.283	62.315	-26.316	-64.731	0.054

Interactive mode: IFIE and PIEDA for fragment #235(B:1498:YJD)

Summations of interaction energy for fragment #235(B:1498:YJD)

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.
-82.011	-53.283	62.315	-26.316	-64.731	-0.054

Interaction energy analysis for fragmet #235(B:1498:YJD)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.066

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	B	264	SER	1	0.863	0.915	29.432	0.101	0.101	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.167	0.068	26.310	-0.017	-0.017	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.922	-0.945	25.178	-0.104	-0.104	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.008	-0.005	25.298	-0.009	-0.009	0.000	0.000	0.000	0.000
5	B	268	LEU	0	0.035	0.032	22.145	-0.022	-0.022	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.035	0.013	20.569	-0.027	-0.027	0.000	0.000	0.000	0.000
7	B	270	LEU	0	-0.015	-0.002	20.463	-0.029	-0.029	0.000	0.000	0.000	0.000
8	B	271	THR	0	-0.016	-0.023	21.248	-0.034	-0.034	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.005	-0.003	17.010	-0.047	-0.047	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.017	-0.020	16.436	-0.058	-0.058	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.974	-0.992	16.978	-0.400	-0.400	0.000	0.000	0.000	0.000
12	B	275	ALA	0	-0.055	-0.020	16.081	-0.056	-0.056	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.902	-0.957	11.848	-0.802	-0.802	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.034	0.003	8.911	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	278	PRO	0	-0.015	-0.001	10.898	0.099	0.099	0.000	0.000	0.000	0.000
16	B	279	HIS	0	0.020	-0.002	8.316	-0.427	-0.427	0.000	0.000	0.000	0.000
17	B	280	VAL	0	-0.019	-0.001	6.051	0.380	0.380	0.000	0.000	0.000	0.000
18	B	281	LEU	0	-0.002	0.007	7.803	0.036	0.036	0.000	0.000	0.000	0.000
19	B	282	ILE	0	0.025	0.000	6.726	-0.239	-0.239	0.000	0.000	0.000	0.000
20	B	283	SER	0	-0.062	-0.019	9.178	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.962	0.967	12.048	0.236	0.236	0.000	0.000	0.000	0.000
22	B	285	PRO	0	0.022	0.023	14.450	0.074	0.074	0.000	0.000	0.000	0.000
23	B	286	SER	0	-0.010	-0.014	17.392	0.075	0.075	0.000	0.000	0.000	0.000
24	B	287	ALA	0	0.016	0.006	16.310	-0.022	-0.022	0.000	0.000	0.000	0.000
25	B	288	PRO	0	0.000	0.001	15.971	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	289	PHE	0	0.015	0.010	10.052	-0.009	-0.009	0.000	0.000	0.000	0.000
27	B	290	THR	0	0.002	0.002	12.881	0.058	0.058	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.858	-0.946	10.086	0.716	0.716	0.000	0.000	0.000	0.000
29	B	292	ALA	0	0.092	0.036	8.654	0.100	0.100	0.000	0.000	0.000	0.000
30	B	293	SER	0	-0.052	-0.013	8.882	-0.205	-0.205	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.028	0.007	6.398	-0.059	-0.059	0.000	0.000	0.000	0.000
32	B	295	MET	0	0.068	0.041	2.524	-0.768	-0.242	1.042	-0.184	-1.383	0.000
33	B	296	MET	0	-0.006	0.003	4.217	-1.463	-1.288	0.000	-0.028	-0.147	0.000
34	B	297	SER	0	-0.041	-0.032	6.618	-0.655	-0.655	0.000	0.000	0.000	0.000
35	B	298	LEU	0	0.003	0.008	2.460	-4.852	-1.257	1.415	-0.929	-4.082	0.004
36	B	299	THR	0	0.003	0.002	2.266	-7.142	-4.658	3.112	-1.887	-3.710	-0.019
37	B	300	LYS	1	0.888	0.959	3.686	1.830	2.007	0.019	0.089	-0.285	0.000
38	B	301	LEU	0	-0.078	-0.037	2.352	-0.159	1.175	1.351	-0.636	-2.050	0.005
39	B	302	ALA	0	0.049	0.017	2.267	-2.308	-1.618	3.489	-1.501	-2.679	0.001
40	B	303	ASP	-1	-0.828	-0.915	3.822	-1.592	-1.254	0.011	-0.090	-0.260	0.000
41	B	304	LYS	1	0.930	0.959	6.222	3.168	3.168	0.000	0.000	0.000	0.000
42	B	305	GLU	-1	-0.821	-0.909	1.700	-40.647	-42.654	15.556	-8.034	-5.516	-0.096
43	B	306	LEU	0	0.003	0.013	4.955	1.121	1.121	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.014	0.019	8.311	0.615	0.615	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.029	-0.026	8.713	0.609	0.609	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.032	0.005	7.063	0.485	0.485	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.073	0.040	10.012	0.366	0.366	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.066	-0.042	13.284	0.240	0.240	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.019	-0.015	11.620	0.133	0.133	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.064	0.023	13.762	0.136	0.136	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.911	0.955	15.466	0.706	0.706	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.912	0.968	16.249	0.847	0.847	0.000	0.000	0.000	0.000
53	B	316	ILE	0	0.010	0.022	15.197	0.057	0.057	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.027	-0.024	19.422	0.015	0.015	0.000	0.000	0.000	0.000
55	B	318	GLY	0	0.055	0.025	23.275	0.027	0.027	0.000	0.000	0.000	0.000
56	B	319	PHE	0	0.010	0.001	17.556	0.019	0.019	0.000	0.000	0.000	0.000
57	B	320	VAL	0	-0.009	-0.017	21.582	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-0.928	-0.962	23.520	-0.217	-0.217	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.081	-0.020	21.635	0.033	0.033	0.000	0.000	0.000	0.000
60	B	323	SER	0	0.018	0.020	25.505	-0.022	-0.022	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.082	0.020	21.529	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	325	PHE	0	-0.007	0.010	21.178	-0.018	-0.018	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.796	-0.905	20.497	-0.072	-0.072	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.101	-0.054	19.737	-0.041	-0.041	0.000	0.000	0.000	0.000
65	B	328	VAL	0	0.021	0.005	16.210	-0.041	-0.041	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.852	0.916	15.607	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.049	-0.007	15.508	0.037	0.037	0.000	0.000	0.000	0.000
68	B	331	LEU	0	-0.001	-0.003	12.597	0.028	0.028	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.851	-0.936	11.177	-0.359	-0.359	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.075	-0.035	10.785	0.136	0.136	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.097	-0.033	11.418	0.149	0.149	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.072	0.032	2.904	-0.667	0.124	0.155	-0.124	-0.822	0.000
73	B	336	MET	0	0.027	0.026	2.306	-3.394	-0.369	1.515	-1.075	-3.465	0.006
74	B	337	GLU	-1	-0.865	-0.965	5.110	0.963	1.119	-0.001	-0.007	-0.148	0.000
75	B	338	VAL	0	-0.031	-0.020	6.607	-0.058	-0.058	0.000	0.000	0.000	0.000
76	B	339	LEU	0	-0.027	-0.006	2.764	-3.062	-0.352	2.124	-1.187	-3.648	0.007
77	B	340	MET	0	-0.017	0.007	2.372	-2.584	0.211	2.867	-1.690	-3.971	-0.011
78	B	341	MET	0	0.006	0.022	3.244	0.715	0.521	0.008	0.398	-0.212	0.000
79	B	342	GLY	0	0.010	0.006	5.415	-0.026	-0.026	0.000	0.000	0.000	0.000
80	B	343	LEU	0	-0.033	-0.011	2.295	-3.045	-1.006	3.266	-1.198	-4.107	0.009
81	B	344	MET	0	-0.014	-0.019	4.204	-0.502	-0.315	0.001	-0.048	-0.139	0.000
82	B	345	TRP	0	-0.027	-0.017	7.156	-0.078	-0.078	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.866	0.940	2.410	-3.130	-1.522	0.797	-0.934	-1.471	0.012
84	B	347	SER	0	0.011	0.014	7.559	-0.036	-0.036	0.000	0.000	0.000	0.000
85	B	348	ILE	0	-0.054	-0.005	10.177	0.016	0.016	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.939	-0.970	12.819	0.186	0.186	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.033	-0.021	12.790	-0.026	-0.026	0.000	0.000	0.000	0.000
88	B	351	PRO	0	-0.043	-0.036	12.855	0.125	0.125	0.000	0.000	0.000	0.000
89	B	352	GLY	0	-0.005	-0.001	11.753	-0.043	-0.043	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.936	0.975	10.048	-0.529	-0.529	0.000	0.000	0.000	0.000
91	B	354	LEU	0	0.007	0.007	3.406	-0.368	-0.017	0.010	-0.054	-0.308	0.000
92	B	355	ILE	0	-0.014	-0.018	7.549	-0.016	-0.016	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.018	0.007	2.254	-5.228	-1.340	3.129	-1.606	-5.411	0.019
94	B	357	ALA	0	0.034	0.007	5.073	-1.583	-1.519	-0.001	-0.005	-0.058	0.000
95	B	358	PRO	0	-0.026	-0.011	7.844	0.404	0.404	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.881	-0.947	11.404	-0.920	-0.920	0.000	0.000	0.000	0.000
97	B	360	LEU	0	-0.070	-0.039	6.371	-0.056	-0.056	0.000	0.000	0.000	0.000
98	B	361	VAL	0	-0.006	-0.007	9.015	0.205	0.205	0.000	0.000	0.000	0.000
99	B	362	LEU	0	-0.018	0.007	6.126	0.036	0.036	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.887	-0.945	8.725	0.877	0.877	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.909	0.944	8.295	-0.826	-0.826	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.947	-0.992	9.312	0.908	0.908	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.816	-0.916	9.559	0.816	0.816	0.000	0.000	0.000	0.000
104	B	367	GLY	0	0.033	0.013	6.886	0.114	0.114	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.835	0.917	7.457	-0.819	-0.819	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.078	-0.020	9.561	-0.178	-0.178	0.000	0.000	0.000	0.000
107	B	370	VAL	0	0.007	0.006	6.370	-0.155	-0.155	0.000	0.000	0.000	0.000
108	B	371	GLU	-1	-0.897	-0.940	7.725	0.940	0.940	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.002	-0.012	7.290	0.074	0.074	0.000	0.000	0.000	0.000
110	B	373	ILE	0	-0.026	-0.004	2.403	-1.521	-1.134	4.393	-0.988	-3.793	0.008
111	B	374	LEU	0	-0.026	-0.009	3.558	-1.059	-0.263	0.012	-0.378	-0.430	-0.003
112	B	375	GLU	-1	-0.905	-0.952	6.315	1.584	1.584	0.000	0.000	0.000	0.000
113	B	376	ILE	0	0.038	0.015	2.034	-1.799	-1.081	4.605	-1.265	-4.058	0.004
114	B	377	PHE	0	0.001	-0.011	2.369	-2.596	-1.105	3.433	-1.024	-3.900	0.003
115	B	378	ASP	-1	-0.811	-0.904	4.305	1.168	1.231	0.000	-0.021	-0.042	0.000
116	B	379	MET	0	-0.026	0.003	6.741	-0.064	-0.064	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.033	0.008	2.274	-1.255	-0.930	2.370	-0.580	-2.115	0.002
118	B	381	LEU	0	0.004	0.021	6.341	-0.393	-0.393	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.027	-0.005	8.453	-0.219	-0.219	0.000	0.000	0.000	0.000
120	B	383	THR	0	0.011	-0.009	9.744	-0.201	-0.201	0.000	0.000	0.000	0.000
121	B	384	THR	0	-0.018	-0.020	8.697	-0.168	-0.168	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.043	-0.023	11.343	-0.165	-0.165	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.981	1.005	13.924	-0.557	-0.557	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.025	-0.004	11.024	-0.111	-0.111	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.929	0.974	12.598	-0.727	-0.727	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.979	-0.996	16.659	0.409	0.409	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.056	-0.028	17.861	-0.052	-0.052	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.953	0.991	18.897	-0.261	-0.261	0.000	0.000	0.000	0.000
129	B	392	LEU	0	-0.005	0.009	13.168	-0.042	-0.042	0.000	0.000	0.000	0.000
130	B	393	GLN	0	-0.026	-0.015	17.124	-0.046	-0.046	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.050	0.020	14.496	0.059	0.059	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.999	0.982	16.137	0.089	0.089	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.740	-0.816	17.496	0.142	0.142	0.000	0.000	0.000	0.000
134	B	397	TYR	0	0.021	0.015	8.988	0.054	0.054	0.000	0.000	0.000	0.000
135	B	398	LEU	0	-0.039	-0.004	13.267	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.057	-0.016	15.212	-0.031	-0.031	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.047	0.008	12.480	0.000	0.000	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.892	0.958	9.004	0.650	0.650	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.010	0.009	11.922	-0.026	-0.026	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.035	-0.022	14.899	0.007	0.007	0.000	0.000	0.000	0.000
141	B	404	ILE	0	0.001	0.013	9.608	0.002	0.002	0.000	0.000	0.000	0.000
142	B	405	LEU	0	-0.001	-0.024	13.240	0.023	0.023	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.039	-0.026	14.069	0.016	0.016	0.000	0.000	0.000	0.000
144	B	407	ASN	0	-0.034	-0.028	16.686	-0.025	-0.025	0.000	0.000	0.000	0.000
145	B	408	SER	0	-0.029	0.001	14.575	0.046	0.046	0.000	0.000	0.000	0.000
146	B	409	SER	0	-0.019	-0.014	16.461	0.048	0.048	0.000	0.000	0.000	0.000
147	B	410	MET	0	0.010	0.005	18.666	-0.014	-0.014	0.000	0.000	0.000	0.000
148	B	411	TYR	0	-0.030	-0.030	20.647	0.045	0.045	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.028	0.019	24.124	-0.024	-0.024	0.000	0.000	0.000	0.000
150	B	413	LEU	0	0.009	-0.002	27.232	0.011	0.011	0.000	0.000	0.000	0.000
151	B	414	VAL	0	0.001	-0.009	30.097	-0.013	-0.013	0.000	0.000	0.000	0.000
152	B	415	THR	0	-0.018	-0.014	30.646	-0.010	-0.010	0.000	0.000	0.000	0.000
153	B	416	ALA	0	-0.014	0.023	27.184	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	417	THR	0	0.045	-0.001	28.492	0.001	0.001	0.000	0.000	0.000	0.000
155	B	418	GLN	0	-0.044	-0.044	23.672	-0.021	-0.021	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.718	-0.829	23.565	0.082	0.082	0.000	0.000	0.000	0.000
157	B	420	ALA	0	-0.015	0.017	26.376	0.000	0.000	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.905	-0.933	30.142	-0.038	-0.038	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.014	0.005	26.014	-0.015	-0.015	0.000	0.000	0.000	0.000
160	B	423	SER	0	0.017	-0.012	26.488	0.003	0.003	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.820	0.914	27.675	0.028	0.028	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.967	0.981	27.399	0.133	0.133	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.070	0.046	20.929	-0.013	-0.013	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.005	-0.008	24.125	0.008	0.008	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.025	-0.004	26.344	0.018	0.018	0.000	0.000	0.000	0.000
166	B	429	LEU	0	0.017	0.000	21.318	0.007	0.007	0.000	0.000	0.000	0.000
167	B	430	LEU	0	0.024	0.012	19.525	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	431	ASN	0	-0.035	-0.009	22.464	0.012	0.012	0.000	0.000	0.000	0.000
169	B	432	ALA	0	0.049	0.031	24.640	0.006	0.006	0.000	0.000	0.000	0.000
170	B	433	VAL	0	-0.007	-0.013	18.233	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	434	THR	0	-0.020	-0.020	21.572	0.024	0.024	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.889	-0.944	22.760	0.018	0.018	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.111	-0.046	22.348	0.002	0.002	0.000	0.000	0.000	0.000
174	B	437	LEU	0	0.027	0.014	18.772	0.002	0.002	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.002	0.002	21.972	0.013	0.013	0.000	0.000	0.000	0.000
176	B	439	TRP	0	0.002	-0.008	24.962	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.038	-0.037	21.024	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	441	ILE	0	-0.029	-0.006	21.806	0.005	0.005	0.000	0.000	0.000	0.000
179	B	442	ALA	0	0.026	0.029	25.029	0.005	0.005	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.900	0.958	26.733	0.021	0.021	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.058	-0.038	25.915	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	445	GLY	0	-0.006	0.003	27.988	0.004	0.004	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.035	-0.002	26.607	0.005	0.005	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.054	0.020	30.840	-0.005	-0.005	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.095	0.037	31.209	0.005	0.005	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.020	0.009	31.268	0.002	0.002	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.015	-0.007	28.328	0.015	0.015	0.000	0.000	0.000	0.000
188	B	451	GLN	0	-0.040	-0.024	27.244	0.011	0.011	0.000	0.000	0.000	0.000
189	B	452	SER	0	0.013	0.006	26.285	0.006	0.006	0.000	0.000	0.000	0.000
190	B	453	MET	0	-0.004	0.005	26.210	0.018	0.018	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.729	0.817	20.150	-0.158	-0.158	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.040	0.020	21.665	0.025	0.025	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.018	0.011	21.405	0.022	0.022	0.000	0.000	0.000	0.000
194	B	457	ASN	0	-0.034	-0.034	20.833	0.057	0.057	0.000	0.000	0.000	0.000
195	B	458	LEU	0	-0.039	-0.020	16.737	0.052	0.052	0.000	0.000	0.000	0.000
196	B	459	LEU	0	0.004	-0.008	16.602	0.046	0.046	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.006	0.001	17.902	0.043	0.043	0.000	0.000	0.000	0.000
198	B	461	LEU	0	-0.026	-0.015	13.992	0.068	0.068	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.034	0.027	13.326	0.121	0.121	0.000	0.000	0.000	0.000
200	B	463	SER	0	0.007	0.005	13.193	0.086	0.086	0.000	0.000	0.000	0.000
201	B	464	HIS	0	-0.030	-0.007	12.101	0.162	0.162	0.000	0.000	0.000	0.000
202	B	465	VAL	0	-0.013	0.007	7.951	0.293	0.293	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.961	0.982	8.827	-0.303	-0.303	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.013	-0.002	10.660	0.256	0.256	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.042	0.010	6.205	0.173	0.173	0.000	0.000	0.000	0.000
206	B	469	SER	0	0.030	0.005	6.440	1.338	1.338	0.000	0.000	0.000	0.000
207	B	470	ASN	0	-0.005	-0.007	7.459	0.338	0.338	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.898	0.948	6.785	-1.647	-1.647	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.041	0.014	3.433	-0.461	0.132	0.029	-0.167	-0.455	0.001
210	B	473	MET	0	-0.012	-0.016	4.370	-0.374	0.040	0.000	-0.024	-0.389	0.000
211	B	474	GLU	-1	-0.879	-0.931	6.558	0.881	0.881	0.000	0.000	0.000	0.000
212	B	475	HIS	0	-0.035	-0.021	3.745	-0.913	0.020	0.013	-0.301	-0.644	-0.002
213	B	476	LEU	0	0.025	0.016	2.094	-0.488	-1.983	5.098	-0.554	-3.049	0.000
214	B	477	LEU	0	0.051	0.025	4.630	-0.859	-0.752	-0.001	-0.008	-0.098	0.000
215	B	478	ASN	0	-0.029	-0.003	8.358	-0.301	-0.301	0.000	0.000	0.000	0.000
216	B	479	MET	0	0.035	0.006	5.603	-0.307	-0.307	0.000	0.000	0.000	0.000
217	B	480	LYS	1	0.989	1.017	7.881	0.032	0.032	0.000	0.000	0.000	0.000
218	B	481	CYS	0	-0.108	-0.077	9.262	-0.071	-0.071	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.905	0.948	11.408	-0.698	-0.698	0.000	0.000	0.000	0.000
220	B	483	ASN	0	-0.117	-0.042	11.493	-0.089	-0.089	0.000	0.000	0.000	0.000
221	B	484	VAL	0	0.039	0.031	8.684	-0.071	-0.071	0.000	0.000	0.000	0.000
222	B	485	VAL	0	-0.035	-0.032	4.695	-0.157	-0.099	-0.001	-0.002	-0.055	0.000
223	B	486	PRO	0	-0.038	-0.017	7.956	0.057	0.057	0.000	0.000	0.000	0.000
224	B	487	VAL	0	-0.029	-0.018	8.321	-0.216	-0.216	0.000	0.000	0.000	0.000
225	B	488	TYR	0	0.021	0.004	6.113	-0.085	-0.085	0.000	0.000	0.000	0.000
226	B	489	ASP	-1	-0.935	-0.962	8.568	-0.926	-0.926	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.059	0.029	8.956	0.068	0.068	0.000	0.000	0.000	0.000
228	B	491	LEU	0	-0.001	-0.013	2.347	-0.421	-0.815	2.499	-0.274	-1.831	-0.004
229	B	492	LEU	0	-0.086	-0.041	6.249	0.302	0.302	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.956	-0.979	8.075	-0.641	-0.641	0.000	0.000	0.000	0.000
231	B	494	MET	0	0.007	0.005	6.948	0.187	0.187	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.067	-0.028	5.411	0.280	0.280	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.118	-0.062	7.585	0.273	0.273	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.885	-0.920	11.382	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(B:1498:YJD)