FMO DATABASE

FMODB ID: P28RP

Calculation Name: 3OMO-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol

ligand 3-letter code: WV7

PDB ID: 3OMO

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	233
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3022555.624103
FMO2-HF: Nuclear repulsion	2926739.647208
FMO2-HF: Total energy	-95815.976895
FMO2-MP2: Total energy	-96084.243994

3D Structure

Snapshot

Ligand structure

WV7

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.
-65.232	-37.148	43.706	-21.634	-50.158	-0.006

Interactive mode: IFIE and PIEDA for fragment #233(D:1:WV7)

Summations of interaction energy for fragment #233(D:1:WV7)

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.
-65.232	-37.148	43.706	-21.634	-50.158	0.006

Interaction energy analysis for fragmet #233(D:1:WV7)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.024

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	D	264	SER	1	0.727	0.838	26.887	0.223	0.223	0.000	0.000	0.000	0.000
2	D	265	PRO	0	0.109	0.036	25.461	-0.016	-0.016	0.000	0.000	0.000	0.000
3	D	266	GLU	-1	-0.762	-0.874	23.958	-0.340	-0.340	0.000	0.000	0.000	0.000
4	D	267	GLN	0	0.045	0.041	24.202	-0.014	-0.014	0.000	0.000	0.000	0.000
5	D	268	LEU	0	0.029	0.037	20.805	-0.022	-0.022	0.000	0.000	0.000	0.000
6	D	269	VAL	0	0.006	-0.003	19.683	-0.036	-0.036	0.000	0.000	0.000	0.000
7	D	270	LEU	0	0.001	0.001	19.287	-0.043	-0.043	0.000	0.000	0.000	0.000
8	D	271	THR	0	-0.002	-0.014	19.775	-0.035	-0.035	0.000	0.000	0.000	0.000
9	D	272	LEU	0	-0.007	-0.014	15.645	-0.042	-0.042	0.000	0.000	0.000	0.000
10	D	273	LEU	0	-0.048	-0.021	15.107	-0.082	-0.082	0.000	0.000	0.000	0.000
11	D	274	GLU	-1	-0.910	-0.964	15.591	-0.559	-0.559	0.000	0.000	0.000	0.000
12	D	275	ALA	0	0.005	0.005	14.906	-0.045	-0.045	0.000	0.000	0.000	0.000
13	D	276	GLU	-1	-0.761	-0.830	10.305	-1.381	-1.381	0.000	0.000	0.000	0.000
14	D	277	PRO	0	-0.002	0.013	7.351	0.114	0.114	0.000	0.000	0.000	0.000
15	D	278	PRO	0	-0.022	-0.014	10.087	0.079	0.079	0.000	0.000	0.000	0.000
16	D	279	HIS	0	-0.027	-0.017	6.323	-0.772	-0.772	0.000	0.000	0.000	0.000
17	D	280	VAL	0	-0.027	-0.007	5.483	0.779	0.779	0.000	0.000	0.000	0.000
18	D	281	LEU	0	-0.012	-0.006	6.865	-0.086	-0.086	0.000	0.000	0.000	0.000
19	D	282	ILE	0	-0.022	-0.017	6.182	0.054	0.054	0.000	0.000	0.000	0.000
20	D	283	SER	0	0.019	0.004	9.131	0.014	0.014	0.000	0.000	0.000	0.000
21	D	284	ARG	1	0.792	0.854	10.528	0.009	0.009	0.000	0.000	0.000	0.000
22	D	285	PRO	0	-0.007	-0.001	11.347	-0.021	-0.021	0.000	0.000	0.000	0.000
23	D	286	SER	0	-0.016	-0.005	14.308	0.013	0.013	0.000	0.000	0.000	0.000
24	D	287	ALA	0	-0.029	-0.017	17.050	0.014	0.014	0.000	0.000	0.000	0.000
25	D	288	PRO	0	-0.004	-0.006	16.478	0.003	0.003	0.000	0.000	0.000	0.000
26	D	289	PHE	0	0.017	0.016	9.977	0.038	0.038	0.000	0.000	0.000	0.000
27	D	290	THR	0	0.023	0.010	13.140	0.007	0.007	0.000	0.000	0.000	0.000
28	D	291	GLU	-1	-0.724	-0.847	9.479	1.956	1.956	0.000	0.000	0.000	0.000
29	D	292	ALA	0	0.060	0.028	9.379	0.349	0.349	0.000	0.000	0.000	0.000
30	D	293	SER	0	-0.023	-0.022	10.635	0.020	0.020	0.000	0.000	0.000	0.000
31	D	294	MET	0	0.029	0.021	6.739	-0.127	-0.127	0.000	0.000	0.000	0.000
32	D	295	MET	0	0.055	0.040	2.784	-2.547	-1.277	0.317	-0.498	-1.089	0.007
33	D	296	MET	0	0.005	0.048	6.624	-0.321	-0.321	0.000	0.000	0.000	0.000
34	D	297	SER	0	-0.019	-0.024	7.368	-0.553	-0.553	0.000	0.000	0.000	0.000
35	D	298	LEU	0	0.002	-0.009	2.312	-3.210	-1.189	1.324	-0.737	-2.609	0.002
36	D	299	THR	0	-0.003	-0.029	2.554	-7.046	-4.610	0.884	-1.293	-2.027	-0.020
37	D	300	LYS	1	0.837	0.909	5.142	-0.397	-0.331	-0.001	-0.006	-0.060	0.000
38	D	301	LEU	0	-0.012	0.001	2.150	-1.273	-0.231	2.502	-0.721	-2.823	0.003
39	D	302	ALA	0	0.024	0.009	2.523	-3.291	-1.017	1.329	-1.062	-2.540	0.002
40	D	303	ASP	-1	-0.742	-0.872	3.732	-0.645	-0.622	0.070	0.150	-0.243	0.001
41	D	304	LYS	1	0.783	0.900	6.558	1.293	1.293	0.000	0.000	0.000	0.000
42	D	305	GLU	-1	-0.753	-0.847	1.686	-30.592	-34.860	12.825	-5.006	-3.552	-0.056
43	D	306	LEU	0	0.017	0.017	5.500	0.772	0.772	0.000	0.000	0.000	0.000
44	D	307	VAL	0	0.010	0.003	8.068	0.321	0.321	0.000	0.000	0.000	0.000
45	D	308	HIS	0	-0.014	-0.024	8.010	0.457	0.457	0.000	0.000	0.000	0.000
46	D	309	MET	0	0.003	0.019	8.134	0.177	0.177	0.000	0.000	0.000	0.000
47	D	310	ILE	0	-0.015	-0.010	9.905	0.245	0.245	0.000	0.000	0.000	0.000
48	D	311	SER	0	-0.052	-0.032	12.557	0.172	0.172	0.000	0.000	0.000	0.000
49	D	312	TRP	0	-0.036	0.001	10.787	0.057	0.057	0.000	0.000	0.000	0.000
50	D	313	ALA	0	0.053	0.010	12.928	0.104	0.104	0.000	0.000	0.000	0.000
51	D	314	LYS	1	0.872	0.930	15.423	0.475	0.475	0.000	0.000	0.000	0.000
52	D	315	LYS	1	0.822	0.929	14.157	0.967	0.967	0.000	0.000	0.000	0.000
53	D	316	ILE	0	-0.040	-0.007	15.908	0.039	0.039	0.000	0.000	0.000	0.000
54	D	317	PRO	0	0.029	0.006	20.111	0.027	0.027	0.000	0.000	0.000	0.000
55	D	318	GLY	0	0.004	-0.009	23.149	-0.006	-0.006	0.000	0.000	0.000	0.000
56	D	319	PHE	0	0.015	-0.008	17.396	0.017	0.017	0.000	0.000	0.000	0.000
57	D	320	VAL	0	-0.011	-0.010	21.101	0.020	0.020	0.000	0.000	0.000	0.000
58	D	321	GLU	-1	-0.882	-0.913	23.025	-0.205	-0.205	0.000	0.000	0.000	0.000
59	D	322	LEU	0	-0.008	0.009	23.243	0.026	0.026	0.000	0.000	0.000	0.000
60	D	323	SER	0	-0.009	-0.027	25.607	-0.007	-0.007	0.000	0.000	0.000	0.000
61	D	324	LEU	0	0.013	-0.005	22.714	-0.021	-0.021	0.000	0.000	0.000	0.000
62	D	325	PHE	0	0.055	0.011	22.535	-0.010	-0.010	0.000	0.000	0.000	0.000
63	D	326	ASP	-1	-0.791	-0.875	21.665	-0.127	-0.127	0.000	0.000	0.000	0.000
64	D	327	GLN	0	-0.079	-0.051	19.642	-0.060	-0.060	0.000	0.000	0.000	0.000
65	D	328	VAL	0	-0.002	0.015	17.778	-0.062	-0.062	0.000	0.000	0.000	0.000
66	D	329	ARG	1	0.892	0.958	16.964	-0.038	-0.038	0.000	0.000	0.000	0.000
67	D	330	LEU	0	-0.013	-0.018	17.115	0.032	0.032	0.000	0.000	0.000	0.000
68	D	331	LEU	0	-0.005	0.002	13.367	-0.019	-0.019	0.000	0.000	0.000	0.000
69	D	332	GLU	-1	-0.868	-0.953	12.390	0.007	0.007	0.000	0.000	0.000	0.000
70	D	333	SER	0	-0.060	-0.026	12.755	0.099	0.099	0.000	0.000	0.000	0.000
71	D	334	CYS	0	-0.021	0.014	10.926	-0.007	-0.007	0.000	0.000	0.000	0.000
72	D	335	TRP	0	0.069	0.016	5.977	-0.230	-0.230	0.000	0.000	0.000	0.000
73	D	336	MET	0	0.026	0.032	2.985	-3.104	-1.588	1.486	-0.736	-2.266	-0.006
74	D	337	GLU	-1	-0.794	-0.883	4.509	-0.879	-0.739	-0.001	-0.012	-0.127	0.000
75	D	338	VAL	0	-0.030	-0.019	6.483	-0.124	-0.124	0.000	0.000	0.000	0.000
76	D	339	LEU	0	-0.012	0.005	2.689	-3.491	-0.764	1.852	-1.123	-3.456	0.009
77	D	340	MET	0	-0.034	-0.004	2.215	-2.308	-0.040	5.541	-1.832	-5.978	-0.005
78	D	341	MET	0	-0.004	-0.005	3.411	0.605	0.611	0.008	0.182	-0.195	0.000
79	D	342	GLY	0	-0.006	0.004	4.976	-0.111	-0.051	-0.001	-0.006	-0.053	0.000
80	D	343	LEU	0	0.016	0.015	2.401	-4.323	-2.027	4.199	-1.445	-5.051	0.008
81	D	344	MET	0	-0.030	0.000	4.375	-0.562	-0.353	0.002	-0.052	-0.159	0.000
82	D	345	TRP	0	-0.034	-0.015	7.236	0.112	0.112	0.000	0.000	0.000	0.000
83	D	346	ARG	1	0.725	0.814	2.384	7.157	8.331	0.268	-0.574	-0.867	0.001
84	D	347	SER	0	0.006	-0.007	7.535	0.034	0.034	0.000	0.000	0.000	0.000
85	D	348	ILE	0	0.003	0.014	10.174	0.082	0.082	0.000	0.000	0.000	0.000
86	D	349	ASP	-1	-0.854	-0.935	12.949	-0.379	-0.379	0.000	0.000	0.000	0.000
87	D	350	HIS	0	-0.043	-0.012	12.761	0.099	0.099	0.000	0.000	0.000	0.000
88	D	351	PRO	0	-0.014	-0.010	14.306	0.022	0.022	0.000	0.000	0.000	0.000
89	D	352	GLY	0	-0.007	0.002	12.586	0.041	0.041	0.000	0.000	0.000	0.000
90	D	353	LYS	1	0.830	0.895	10.815	0.067	0.067	0.000	0.000	0.000	0.000
91	D	354	LEU	0	-0.001	0.007	4.372	-0.225	-0.084	-0.001	-0.006	-0.134	0.000
92	D	355	ILE	0	0.011	0.005	7.994	0.049	0.049	0.000	0.000	0.000	0.000
93	D	356	PHE	0	0.031	0.000	2.040	-4.319	-1.870	5.134	-1.552	-6.032	0.009
94	D	357	ALA	0	0.021	0.010	5.064	-1.876	-1.753	-0.001	-0.008	-0.113	0.000
95	D	358	PRO	0	-0.031	-0.027	7.764	0.359	0.359	0.000	0.000	0.000	0.000
96	D	359	ASP	-1	-0.867	-0.899	10.905	-0.430	-0.430	0.000	0.000	0.000	0.000
97	D	360	LEU	0	-0.005	-0.008	5.950	0.191	0.191	0.000	0.000	0.000	0.000
98	D	361	VAL	0	0.006	0.010	8.486	-0.094	-0.094	0.000	0.000	0.000	0.000
99	D	362	LEU	0	-0.028	-0.008	6.021	0.129	0.129	0.000	0.000	0.000	0.000
100	D	363	ASP	-1	-0.841	-0.929	9.720	0.017	0.017	0.000	0.000	0.000	0.000
101	D	364	ARG	1	0.805	0.853	9.907	-0.326	-0.326	0.000	0.000	0.000	0.000
102	D	365	ASP	-1	-0.797	-0.892	10.216	0.623	0.623	0.000	0.000	0.000	0.000
103	D	366	GLU	-1	-0.747	-0.834	10.506	0.321	0.321	0.000	0.000	0.000	0.000
104	D	367	GLY	0	0.028	0.011	7.652	0.193	0.193	0.000	0.000	0.000	0.000
105	D	368	LYS	1	0.815	0.881	8.425	-0.355	-0.355	0.000	0.000	0.000	0.000
106	D	369	CYS	0	-0.103	-0.037	10.792	-0.092	-0.092	0.000	0.000	0.000	0.000
107	D	370	VAL	0	0.000	-0.006	6.246	0.074	0.074	0.000	0.000	0.000	0.000
108	D	371	GLU	-1	-0.794	-0.883	8.352	1.882	1.882	0.000	0.000	0.000	0.000
109	D	372	GLY	0	0.039	0.008	7.420	0.551	0.551	0.000	0.000	0.000	0.000
110	D	373	ILE	0	-0.015	-0.003	2.533	-2.348	-0.485	1.712	-1.302	-2.272	0.014
111	D	374	LEU	0	-0.012	-0.002	4.994	-0.329	-0.274	-0.001	0.000	-0.053	0.000
112	D	375	GLU	-1	-0.824	-0.904	7.792	0.842	0.842	0.000	0.000	0.000	0.000
113	D	376	ILE	0	-0.002	-0.001	2.691	-3.400	-0.659	1.121	-1.503	-2.359	0.014
114	D	377	PHE	0	0.007	-0.008	3.553	-1.503	-0.889	0.005	-0.123	-0.497	0.001
115	D	378	ASP	-1	-0.755	-0.835	6.549	0.164	0.164	0.000	0.000	0.000	0.000
116	D	379	MET	0	-0.026	0.010	8.057	-0.202	-0.202	0.000	0.000	0.000	0.000
117	D	380	LEU	0	0.038	0.025	2.955	-1.049	-0.212	0.122	-0.178	-0.781	-0.001
118	D	381	LEU	0	0.032	0.031	7.317	0.020	0.020	0.000	0.000	0.000	0.000
119	D	382	ALA	0	-0.007	0.012	10.298	-0.004	-0.004	0.000	0.000	0.000	0.000
120	D	383	THR	0	-0.023	-0.035	9.528	0.020	0.020	0.000	0.000	0.000	0.000
121	D	384	THR	0	-0.017	-0.024	8.907	-0.019	-0.019	0.000	0.000	0.000	0.000
122	D	385	SER	0	-0.037	-0.026	11.376	0.016	0.016	0.000	0.000	0.000	0.000
123	D	386	ARG	1	0.803	0.901	14.485	0.101	0.101	0.000	0.000	0.000	0.000
124	D	387	PHE	0	0.045	0.002	10.086	0.016	0.016	0.000	0.000	0.000	0.000
125	D	388	ARG	1	0.843	0.917	14.181	0.230	0.230	0.000	0.000	0.000	0.000
126	D	389	GLU	-1	-0.872	-0.923	17.074	-0.079	-0.079	0.000	0.000	0.000	0.000
127	D	390	LEU	0	-0.016	-0.019	17.564	0.011	0.011	0.000	0.000	0.000	0.000
128	D	391	LYS	1	0.853	0.934	19.366	0.181	0.181	0.000	0.000	0.000	0.000
129	D	392	LEU	0	-0.035	0.008	13.532	-0.001	-0.001	0.000	0.000	0.000	0.000
130	D	393	GLN	0	-0.013	-0.020	17.292	-0.036	-0.036	0.000	0.000	0.000	0.000
131	D	394	HIS	0	0.084	0.039	12.807	0.022	0.022	0.000	0.000	0.000	0.000
132	D	395	LYS	1	0.846	0.900	15.959	0.329	0.329	0.000	0.000	0.000	0.000
133	D	396	GLU	-1	-0.767	-0.865	17.382	-0.271	-0.271	0.000	0.000	0.000	0.000
134	D	397	TYR	0	-0.008	-0.028	8.871	-0.011	-0.011	0.000	0.000	0.000	0.000
135	D	398	LEU	0	-0.005	0.012	13.121	-0.017	-0.017	0.000	0.000	0.000	0.000
136	D	399	CYS	0	-0.048	-0.021	14.752	0.007	0.007	0.000	0.000	0.000	0.000
137	D	400	VAL	0	0.030	0.005	12.795	0.025	0.025	0.000	0.000	0.000	0.000
138	D	401	LYS	1	0.846	0.915	8.267	1.259	1.259	0.000	0.000	0.000	0.000
139	D	402	ALA	0	-0.003	0.007	12.219	0.000	0.000	0.000	0.000	0.000	0.000
140	D	403	MET	0	-0.039	-0.035	15.491	0.040	0.040	0.000	0.000	0.000	0.000
141	D	404	ILE	0	-0.017	-0.006	9.693	0.040	0.040	0.000	0.000	0.000	0.000
142	D	405	LEU	0	-0.002	0.002	13.490	0.047	0.047	0.000	0.000	0.000	0.000
143	D	406	LEU	0	-0.023	-0.003	14.573	0.049	0.049	0.000	0.000	0.000	0.000
144	D	407	ASN	0	-0.040	0.007	15.225	0.063	0.063	0.000	0.000	0.000	0.000
145	D	408	SER	0	0.029	0.005	16.085	0.041	0.041	0.000	0.000	0.000	0.000
146	D	409	SER	0	0.003	0.001	17.326	0.000	0.000	0.000	0.000	0.000	0.000
147	D	410	MET	0	-0.016	-0.005	19.273	0.020	0.020	0.000	0.000	0.000	0.000
148	D	411	TYR	0	-0.008	0.002	20.752	-0.005	-0.005	0.000	0.000	0.000	0.000
149	D	412	PRO	0	0.018	0.012	24.758	-0.006	-0.006	0.000	0.000	0.000	0.000
150	D	413	LEU	0	-0.020	-0.018	23.861	0.017	0.017	0.000	0.000	0.000	0.000
151	D	414	VAL	0	0.013	0.010	28.144	-0.010	-0.010	0.000	0.000	0.000	0.000
152	D	415	THR	0	-0.048	-0.040	28.606	0.006	0.006	0.000	0.000	0.000	0.000
153	D	416	ALA	0	0.035	0.015	31.238	0.005	0.005	0.000	0.000	0.000	0.000
154	D	417	THR	0	-0.031	-0.015	32.378	-0.006	-0.006	0.000	0.000	0.000	0.000
155	D	418	GLN	0	-0.017	-0.016	30.239	-0.009	-0.009	0.000	0.000	0.000	0.000
156	D	419	ASP	-1	-0.795	-0.838	30.129	-0.047	-0.047	0.000	0.000	0.000	0.000
157	D	420	ALA	0	-0.006	-0.009	26.345	-0.014	-0.014	0.000	0.000	0.000	0.000
158	D	421	ASP	-1	-0.784	-0.887	27.664	-0.050	-0.050	0.000	0.000	0.000	0.000
159	D	422	SER	0	0.058	0.014	25.396	-0.021	-0.021	0.000	0.000	0.000	0.000
160	D	423	SER	0	-0.007	-0.008	26.980	-0.015	-0.015	0.000	0.000	0.000	0.000
161	D	424	ARG	1	0.706	0.825	29.269	0.061	0.061	0.000	0.000	0.000	0.000
162	D	425	LYS	1	0.841	0.901	26.468	0.174	0.174	0.000	0.000	0.000	0.000
163	D	426	LEU	0	0.022	0.038	20.821	-0.015	-0.015	0.000	0.000	0.000	0.000
164	D	427	ALA	0	0.035	0.018	24.022	-0.013	-0.013	0.000	0.000	0.000	0.000
165	D	428	HIS	0	-0.008	0.003	26.443	0.006	0.006	0.000	0.000	0.000	0.000
166	D	429	LEU	0	0.014	0.001	21.037	-0.007	-0.007	0.000	0.000	0.000	0.000
167	D	430	LEU	0	0.022	0.018	20.755	-0.018	-0.018	0.000	0.000	0.000	0.000
168	D	431	ASN	0	0.016	0.011	23.113	-0.001	-0.001	0.000	0.000	0.000	0.000
169	D	432	ALA	0	-0.025	-0.004	24.668	-0.004	-0.004	0.000	0.000	0.000	0.000
170	D	433	VAL	0	0.023	-0.005	18.717	-0.014	-0.014	0.000	0.000	0.000	0.000
171	D	434	THR	0	-0.019	-0.012	21.887	-0.004	-0.004	0.000	0.000	0.000	0.000
172	D	435	ASP	-1	-0.812	-0.907	23.894	-0.182	-0.182	0.000	0.000	0.000	0.000
173	D	436	ALA	0	-0.055	-0.024	22.111	0.002	0.002	0.000	0.000	0.000	0.000
174	D	437	LEU	0	0.049	0.021	18.952	-0.003	-0.003	0.000	0.000	0.000	0.000
175	D	438	VAL	0	0.027	0.014	22.066	0.007	0.007	0.000	0.000	0.000	0.000
176	D	439	TRP	0	0.046	0.019	25.450	0.004	0.004	0.000	0.000	0.000	0.000
177	D	440	VAL	0	-0.038	-0.016	21.056	0.003	0.003	0.000	0.000	0.000	0.000
178	D	441	ILE	0	0.010	0.006	21.432	0.007	0.007	0.000	0.000	0.000	0.000
179	D	442	ALA	0	-0.022	0.003	24.780	0.009	0.009	0.000	0.000	0.000	0.000
180	D	443	LYS	1	0.826	0.920	26.778	0.237	0.237	0.000	0.000	0.000	0.000
181	D	444	SER	0	-0.036	-0.017	23.985	-0.002	-0.002	0.000	0.000	0.000	0.000
182	D	445	GLY	0	0.000	-0.004	25.801	0.002	0.002	0.000	0.000	0.000	0.000
183	D	446	ILE	0	-0.038	-0.006	25.206	0.013	0.013	0.000	0.000	0.000	0.000
184	D	447	SER	0	0.046	0.018	29.188	-0.003	-0.003	0.000	0.000	0.000	0.000
185	D	448	SER	0	0.064	0.023	30.604	0.000	0.000	0.000	0.000	0.000	0.000
186	D	449	GLN	0	0.061	0.047	30.613	-0.008	-0.008	0.000	0.000	0.000	0.000
187	D	450	GLN	0	0.025	-0.010	27.873	-0.004	-0.004	0.000	0.000	0.000	0.000
188	D	451	GLN	0	-0.043	-0.015	26.390	-0.004	-0.004	0.000	0.000	0.000	0.000
189	D	452	SER	0	0.017	-0.003	25.737	-0.008	-0.008	0.000	0.000	0.000	0.000
190	D	453	MET	0	-0.024	-0.001	24.855	0.002	0.002	0.000	0.000	0.000	0.000
191	D	454	ARG	1	0.847	0.913	20.517	0.228	0.228	0.000	0.000	0.000	0.000
192	D	455	LEU	0	0.023	0.011	21.265	-0.012	-0.012	0.000	0.000	0.000	0.000
193	D	456	ALA	0	0.026	0.010	21.545	-0.003	-0.003	0.000	0.000	0.000	0.000
194	D	457	ASN	0	-0.019	-0.023	19.461	0.017	0.017	0.000	0.000	0.000	0.000
195	D	458	LEU	0	0.007	0.004	16.175	-0.007	-0.007	0.000	0.000	0.000	0.000
196	D	459	LEU	0	-0.010	-0.011	16.792	-0.012	-0.012	0.000	0.000	0.000	0.000
197	D	460	MET	0	-0.028	-0.008	18.089	0.020	0.020	0.000	0.000	0.000	0.000
198	D	461	LEU	0	0.010	0.011	13.540	0.024	0.024	0.000	0.000	0.000	0.000
199	D	462	LEU	0	0.007	0.013	12.809	-0.039	-0.039	0.000	0.000	0.000	0.000
200	D	463	SER	0	-0.026	-0.021	13.033	0.010	0.010	0.000	0.000	0.000	0.000
201	D	464	HIS	0	-0.006	0.005	11.298	0.067	0.067	0.000	0.000	0.000	0.000
202	D	465	VAL	0	0.000	0.002	7.386	-0.010	-0.010	0.000	0.000	0.000	0.000
203	D	466	ARG	1	0.802	0.879	8.385	0.032	0.032	0.000	0.000	0.000	0.000
204	D	467	HIS	0	-0.001	-0.015	9.647	0.164	0.164	0.000	0.000	0.000	0.000
205	D	468	ALA	0	0.036	0.015	5.728	0.243	0.243	0.000	0.000	0.000	0.000
206	D	469	SER	0	0.043	0.000	4.848	0.492	0.546	-0.001	-0.004	-0.050	0.000
207	D	470	ASN	0	-0.024	-0.023	6.178	0.335	0.335	0.000	0.000	0.000	0.000
208	D	471	LYS	1	0.820	0.907	5.837	-1.050	-1.050	0.000	0.000	0.000	0.000
209	D	472	GLY	0	0.022	0.007	2.833	-0.018	1.003	0.519	-0.765	-0.774	0.006
210	D	473	MET	0	-0.029	-0.009	3.503	0.447	0.652	0.024	0.101	-0.330	0.001
211	D	474	GLU	-1	-0.882	-0.938	7.041	1.503	1.503	0.000	0.000	0.000	0.000
212	D	475	HIS	0	-0.030	-0.015	2.745	0.327	1.646	0.363	-0.506	-1.176	0.003
213	D	476	LEU	0	0.017	-0.004	2.475	-2.120	-0.718	2.106	-1.017	-2.492	0.013
214	D	477	LEU	0	0.023	0.024	5.728	-0.660	-0.660	0.000	0.000	0.000	0.000
215	D	478	ASN	0	-0.046	-0.031	8.247	-0.502	-0.502	0.000	0.000	0.000	0.000
216	D	479	MET	0	-0.050	-0.014	6.344	-0.480	-0.480	0.000	0.000	0.000	0.000
217	D	480	LYS	1	0.832	0.919	8.967	-1.142	-1.142	0.000	0.000	0.000	0.000
218	D	481	CYS	0	-0.071	-0.031	11.344	-0.314	-0.314	0.000	0.000	0.000	0.000
219	D	482	LYS	1	0.775	0.857	10.241	-2.002	-2.002	0.000	0.000	0.000	0.000
220	D	483	ASN	0	-0.072	-0.032	13.642	-0.187	-0.187	0.000	0.000	0.000	0.000
221	D	484	VAL	0	-0.022	0.001	10.572	-0.100	-0.100	0.000	0.000	0.000	0.000
222	D	485	VAL	0	-0.033	-0.021	7.547	0.015	0.015	0.000	0.000	0.000	0.000
223	D	486	PRO	0	-0.037	0.000	10.695	-0.047	-0.047	0.000	0.000	0.000	0.000
224	D	487	VAL	0	0.018	0.006	8.235	-0.026	-0.026	0.000	0.000	0.000	0.000
225	D	488	TYR	0	-0.006	-0.007	9.416	-0.200	-0.200	0.000	0.000	0.000	0.000
226	D	489	ASP	-1	-0.823	-0.929	11.512	-0.569	-0.569	0.000	0.000	0.000	0.000
227	D	490	LEU	0	0.013	0.024	11.732	0.067	0.067	0.000	0.000	0.000	0.000
228	D	491	LEU	0	-0.025	-0.026	6.108	0.159	0.159	0.000	0.000	0.000	0.000
229	D	492	LEU	0	-0.032	-0.018	10.302	0.305	0.305	0.000	0.000	0.000	0.000
230	D	493	GLU	-1	-0.969	-0.983	13.153	0.075	0.075	0.000	0.000	0.000	0.000
231	D	494	MET	0	-0.075	-0.031	10.963	-0.005	-0.005	0.000	0.000	0.000	0.000
232	D	495	LEU	-1	-0.862	-0.922	7.887	1.086	1.086	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #233(D:1:WV7)