FMO DATABASE

FMODB ID: GQGR1

Calculation Name: 3OMO-A-Xray165

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: 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	-2966454.593553
FMO2-HF: Nuclear repulsion	2871209.618678
FMO2-HF: Total energy	-95244.974875
FMO2-MP2: Total energy	-95511.73459

3D Structure

Snapshot

Ligand structure

WV7

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.
-73.7373	-56.8347	62.5849	-29.3266	-50.1609	0.0523

Interactive mode: IFIE and PIEDA for fragment #231(A:1:WV7 )

Summations of interaction energy for fragment #231(A: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.
-73.736	-56.834	62.584	-29.33	-50.161	-0.035

Interaction energy analysis for fragmet #231(A:1:WV7 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.069

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	-0.093	-0.049	26.513	0.008	0.008	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.140	0.045	25.515	-0.010	-0.010	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.012	0.027	21.830	-0.016	-0.016	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.042	-0.001	20.653	-0.017	-0.017	0.000	0.000	0.000	0.000
5	A	270	LEU	0	-0.016	0.018	20.468	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.056	0.013	20.425	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.037	-0.013	16.787	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.042	-0.025	16.216	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.966	-0.995	16.807	-0.356	-0.356	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.048	-0.016	15.718	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.836	-0.896	11.242	-0.700	-0.700	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.049	0.006	8.291	0.016	0.016	0.000	0.000	0.000	0.000
13	A	278	PRO	0	0.011	-0.006	10.352	0.057	0.057	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.040	0.013	7.968	-0.458	-0.458	0.000	0.000	0.000	0.000
15	A	280	VAL	0	-0.025	-0.013	6.167	0.366	0.366	0.000	0.000	0.000	0.000
16	A	281	LEU	0	-0.015	-0.011	7.669	-0.152	-0.152	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.053	-0.024	6.443	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	283	SER	0	0.027	0.016	9.562	0.055	0.055	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.809	0.878	11.228	0.074	0.074	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.024	-0.009	11.305	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.014	0.001	14.485	0.017	0.017	0.000	0.000	0.000	0.000
22	A	287	ALA	0	-0.007	0.002	17.878	0.015	0.015	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.030	0.001	16.402	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	289	PHE	0	-0.024	-0.009	9.787	0.015	0.015	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.034	0.019	13.153	0.022	0.022	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.795	-0.909	9.809	1.562	1.562	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.085	0.036	9.384	0.355	0.355	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.044	-0.017	10.237	0.122	0.122	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.027	0.009	6.620	-0.173	-0.173	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.050	0.034	2.540	-2.599	-1.540	0.791	-0.480	-1.371	0.009
31	A	296	MET	0	-0.029	0.008	6.363	-0.134	-0.134	0.000	0.000	0.000	0.000
32	A	297	SER	0	-0.010	-0.008	7.159	-0.524	-0.524	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.001	0.008	2.093	-3.373	-1.918	3.296	-1.215	-3.536	0.003
34	A	299	THR	0	0.035	-0.015	2.506	-7.846	-5.415	1.144	-1.377	-2.198	-0.022
35	A	300	LYS	1	0.871	0.957	5.059	0.789	0.843	-0.001	-0.007	-0.046	0.000
36	A	301	LEU	0	0.000	-0.012	2.356	-1.131	0.355	1.022	-0.534	-1.973	0.003
37	A	302	ALA	0	0.045	0.022	2.694	-2.319	-0.568	0.729	-0.704	-1.775	0.003
38	A	303	ASP	-1	-0.814	-0.908	3.806	-0.632	-0.498	0.030	-0.019	-0.146	0.001
39	A	304	LYS	1	0.906	0.950	6.772	2.107	2.107	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.725	-0.821	1.501	-36.318	-50.812	32.636	-13.034	-5.109	-0.106
41	A	306	LEU	0	0.041	0.035	5.747	0.784	0.784	0.000	0.000	0.000	0.000
42	A	307	VAL	0	-0.018	-0.005	8.015	0.379	0.379	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.061	-0.048	8.622	0.383	0.383	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.004	0.024	6.859	0.313	0.313	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.038	0.020	9.658	0.243	0.243	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.043	-0.028	13.063	0.157	0.157	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.018	-0.010	11.336	0.080	0.080	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.058	0.017	13.364	0.091	0.091	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.895	0.948	15.037	0.483	0.483	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.934	0.972	15.877	0.639	0.639	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.009	0.020	15.012	0.035	0.035	0.000	0.000	0.000	0.000
52	A	317	PRO	0	0.025	0.008	19.111	0.016	0.016	0.000	0.000	0.000	0.000
53	A	318	GLY	0	-0.017	-0.026	22.962	0.013	0.013	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.045	0.020	17.369	0.014	0.014	0.000	0.000	0.000	0.000
55	A	320	VAL	0	0.006	-0.016	21.132	0.005	0.005	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.935	-0.965	23.036	-0.176	-0.176	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.094	-0.027	21.611	0.022	0.022	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.045	0.033	25.214	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.060	0.011	22.672	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.051	0.007	22.459	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.801	-0.833	22.160	-0.084	-0.084	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.083	-0.057	19.425	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.013	0.005	18.011	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.865	0.923	17.327	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.061	-0.029	16.832	0.021	0.021	0.000	0.000	0.000	0.000
66	A	331	LEU	0	-0.001	-0.002	12.446	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.894	-0.966	12.552	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.074	-0.032	12.393	0.067	0.067	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.038	0.004	11.023	0.004	0.004	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.079	0.024	5.720	-0.186	-0.186	0.000	0.000	0.000	0.000
71	A	336	MET	0	0.050	0.048	2.935	-2.549	-1.372	1.577	-0.646	-2.108	-0.006
72	A	337	GLU	-1	-0.863	-0.958	4.867	-0.526	-0.406	-0.001	-0.004	-0.115	0.000
73	A	338	VAL	0	-0.025	-0.008	6.652	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.039	-0.015	2.527	-3.182	-0.603	3.279	-1.505	-4.353	0.010
75	A	340	MET	0	-0.039	-0.014	2.207	-1.460	1.621	3.070	-1.476	-4.674	-0.005
76	A	341	MET	0	0.012	0.011	3.534	0.353	0.444	0.006	0.087	-0.184	0.000
77	A	342	GLY	0	-0.013	-0.004	5.632	-0.135	-0.135	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.015	0.002	2.876	-3.686	-0.991	0.927	-0.867	-2.756	0.007
79	A	344	MET	0	-0.016	-0.002	4.840	-0.670	-0.551	-0.001	-0.011	-0.107	0.000
80	A	345	TRP	0	-0.002	-0.001	7.662	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.731	0.837	2.907	2.244	2.938	0.056	-0.232	-0.518	0.001
82	A	347	SER	0	-0.005	-0.013	7.914	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.020	0.014	10.583	0.014	0.014	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.925	-0.962	13.099	-0.176	-0.176	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.052	-0.029	13.503	0.025	0.025	0.000	0.000	0.000	0.000
86	A	351	PRO	0	0.021	0.001	13.600	0.011	0.011	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.022	-0.002	13.416	0.003	0.003	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.913	0.962	11.059	0.152	0.152	0.000	0.000	0.000	0.000
89	A	354	LEU	0	-0.009	0.011	4.784	-0.140	-0.036	-0.001	-0.003	-0.101	0.000
90	A	355	ILE	0	-0.019	-0.010	8.032	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.041	0.004	2.246	-4.583	-2.255	6.239	-1.680	-6.887	0.014
92	A	357	ALA	0	0.047	0.025	5.252	-1.250	-1.250	0.000	0.000	0.000	0.000
93	A	358	PRO	0	-0.056	-0.016	7.891	0.304	0.304	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.857	-0.939	11.120	-0.437	-0.437	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.079	-0.034	5.994	0.060	0.060	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.012	-0.005	8.709	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.017	-0.002	6.109	0.073	0.073	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.819	-0.914	9.796	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.833	0.907	10.102	-0.257	-0.257	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.885	-0.963	10.541	0.407	0.407	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.760	-0.860	10.481	0.203	0.203	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.047	0.014	7.582	0.161	0.161	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.866	0.928	8.334	-0.206	-0.206	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.084	-0.021	10.314	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	370	VAL	0	-0.013	0.002	6.108	0.031	0.031	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.926	-0.953	8.365	1.337	1.337	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.020	0.002	7.310	0.365	0.365	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.009	-0.006	2.717	-2.897	-0.314	0.974	-1.300	-2.258	0.012
109	A	374	LEU	0	-0.038	-0.011	5.047	-0.363	-0.305	-0.001	0.000	-0.057	0.000
110	A	375	GLU	-1	-0.887	-0.945	7.783	0.603	0.603	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.034	0.016	2.587	-3.002	-0.641	1.677	-1.488	-2.551	0.014
112	A	377	PHE	0	-0.005	-0.011	3.523	-1.388	-0.613	0.014	-0.148	-0.640	0.001
113	A	378	ASP	-1	-0.800	-0.906	6.228	0.147	0.147	0.000	0.000	0.000	0.000
114	A	379	MET	0	-0.067	0.004	6.946	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.017	0.003	2.793	-1.022	-0.122	0.222	-0.195	-0.928	-0.001
116	A	381	LEU	0	0.034	0.011	7.267	0.070	0.070	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.009	0.005	10.267	0.003	0.003	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.026	-0.023	9.550	0.017	0.017	0.000	0.000	0.000	0.000
119	A	384	THR	0	0.011	0.004	8.916	0.013	0.013	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.061	-0.033	11.470	0.013	0.013	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.939	0.985	14.532	0.035	0.035	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.025	-0.009	11.167	0.006	0.006	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.891	0.933	14.119	0.100	0.100	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.967	-0.982	17.192	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.079	-0.035	17.798	0.004	0.004	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.958	0.980	19.657	0.084	0.084	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.013	0.013	13.771	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.020	-0.020	17.812	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.080	0.035	14.299	0.020	0.020	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.976	0.975	16.497	0.203	0.203	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.745	-0.821	18.358	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	397	TYR	0	-0.025	-0.022	9.415	0.029	0.029	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.014	-0.005	13.831	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.062	-0.013	15.395	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.053	0.019	13.032	0.004	0.004	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.867	0.923	8.692	0.610	0.610	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.016	0.015	12.474	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.043	-0.037	15.316	0.016	0.016	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.020	0.003	10.094	0.020	0.020	0.000	0.000	0.000	0.000
140	A	405	LEU	0	-0.012	-0.002	13.523	0.015	0.015	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.041	-0.031	14.361	0.028	0.028	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.044	-0.015	16.911	0.031	0.031	0.000	0.000	0.000	0.000
143	A	408	SER	0	0.015	0.029	15.662	0.028	0.028	0.000	0.000	0.000	0.000
144	A	409	SER	0	-0.035	-0.019	17.594	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.022	0.010	19.708	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.006	0.005	21.159	0.014	0.014	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.096	0.059	25.251	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.024	0.012	22.973	0.011	0.011	0.000	0.000	0.000	0.000
149	A	414	VAL	0	0.018	0.010	27.035	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	415	THR	0	0.041	0.010	27.423	0.001	0.001	0.000	0.000	0.000	0.000
151	A	416	ALA	0	-0.047	-0.009	30.214	0.001	0.001	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.049	-0.020	30.519	0.000	0.000	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.018	-0.018	31.614	0.000	0.000	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.911	-0.960	32.116	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	420	ALA	0	-0.004	0.014	31.500	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.934	-0.985	31.489	-0.082	-0.082	0.000	0.000	0.000	0.000
157	A	422	SER	0	-0.039	-0.067	26.199	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.048	0.024	26.680	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.959	0.986	27.616	0.072	0.072	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.925	0.970	26.187	0.146	0.146	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.021	0.010	20.799	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	427	ALA	0	-0.009	0.009	24.329	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.005	-0.009	26.082	0.002	0.002	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.011	0.009	21.654	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.053	0.032	19.805	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.055	-0.013	22.575	0.003	0.003	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.059	0.051	24.942	0.000	0.000	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.025	-0.029	18.637	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.013	-0.031	22.115	0.001	0.001	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.905	-0.962	23.109	-0.099	-0.099	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.115	-0.049	22.624	0.000	0.000	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.051	0.010	19.418	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.026	0.024	22.525	0.005	0.005	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.015	0.003	25.317	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.058	-0.047	21.838	0.000	0.000	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.004	-0.006	22.369	0.004	0.004	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.001	0.002	25.546	0.006	0.006	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.859	0.938	26.345	0.155	0.155	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.053	-0.018	26.885	0.004	0.004	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.009	0.011	28.903	0.004	0.004	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.038	-0.007	27.804	0.007	0.007	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.049	0.020	31.962	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.078	0.030	32.107	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.046	0.011	31.918	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.004	-0.012	29.198	0.006	0.006	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.010	0.001	27.793	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.014	0.012	26.886	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.014	-0.006	26.096	0.001	0.001	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.732	0.826	20.767	0.113	0.113	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.043	0.031	22.230	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.016	0.007	21.893	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.017	-0.023	20.939	0.011	0.011	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.014	-0.011	17.322	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.027	0.005	17.071	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.037	-0.019	17.895	0.010	0.010	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.013	0.001	13.913	0.017	0.017	0.000	0.000	0.000	0.000
197	A	462	LEU	0	-0.010	-0.006	13.229	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	463	SER	0	0.018	0.023	13.174	0.002	0.002	0.000	0.000	0.000	0.000
199	A	464	HIS	0	0.003	0.003	12.062	0.031	0.031	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.023	0.014	7.948	0.001	0.001	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.948	0.976	8.841	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.060	-0.031	10.088	0.103	0.103	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.076	0.010	6.297	0.149	0.149	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.017	0.004	5.361	0.269	0.310	-0.001	-0.003	-0.037	0.000
205	A	470	ASN	0	0.009	0.009	6.167	0.265	0.265	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.976	0.977	6.171	-0.538	-0.538	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.019	0.004	2.681	-0.112	0.619	1.163	-0.982	-0.912	0.006
208	A	473	MET	0	-0.018	-0.009	3.222	1.042	0.494	0.019	0.956	-0.428	0.001
209	A	474	GLU	-1	-0.901	-0.938	6.350	1.214	1.214	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.069	-0.032	3.035	0.414	1.363	0.091	-0.297	-0.743	0.002
211	A	476	LEU	0	0.040	0.006	2.557	-1.870	-0.311	1.511	-0.875	-2.196	0.010
212	A	477	LEU	0	-0.037	-0.012	5.757	-0.503	-0.503	0.000	0.000	0.000	0.000
213	A	478	ASN	0	0.011	-0.006	8.482	-0.402	-0.402	0.000	0.000	0.000	0.000
214	A	479	MET	0	0.001	-0.011	5.935	-0.364	-0.364	0.000	0.000	0.000	0.000
215	A	480	LYS	1	0.930	0.960	9.016	-0.974	-0.974	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.079	-0.030	11.204	-0.285	-0.285	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.939	0.976	12.091	-1.201	-1.201	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.032	-0.019	13.710	-0.061	-0.061	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.035	0.001	10.021	-0.149	-0.149	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.055	-0.034	7.777	0.398	0.398	0.000	0.000	0.000	0.000
221	A	486	PRO	0	-0.037	0.012	10.937	0.026	0.026	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.041	0.014	8.480	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.032	-0.029	11.101	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.895	-0.947	12.049	-0.454	-0.454	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.049	0.030	11.241	0.075	0.075	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.007	-0.006	6.240	0.096	0.096	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.071	-0.043	9.980	0.237	0.237	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.983	-0.990	12.437	-0.123	-0.123	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.085	-0.042	10.948	0.007	0.007	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.963	-0.973	8.034	0.604	0.604	0.000	0.000	0.000	0.000
232	A	504	HOH	0	-0.024	-0.020	2.197	-2.879	-2.250	2.117	-1.291	-1.454	0.008

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Interactive mode: IFIE and PIEDA for fragment #231(A:1:WV7 )