FMO DATABASE

FMODB ID: 3NRZL

Calculation Name: 2QTU-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: 3AS

PDB ID: 2QTU

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	-2987678.085641
FMO2-HF: Nuclear repulsion	2892091.666519
FMO2-HF: Total energy	-95586.419123
FMO2-MP2: Total energy	-95854.328494

3D Structure

Snapshot

Ligand structure

3AS

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.
-60.9945	-130.8869	187.4906	-35.2148	-82.3834	0.1217

Interactive mode: IFIE and PIEDA for fragment #231(A:1:3AS )

Summations of interaction energy for fragment #231(A:1:3AS )

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.
-60.991	-130.883	187.486	-35.215	-82.382	-0.123

Interaction energy analysis for fragmet #231(A:1:3AS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.122 / q_NPA : -0.090

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	-0.066	-0.046	26.942	0.012	0.012	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.145	0.057	26.051	0.008	0.008	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.023	0.024	21.774	-0.006	-0.006	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.041	0.018	21.072	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	270	LEU	0	0.017	0.010	20.804	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	271	THR	0	-0.027	-0.018	21.058	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.019	-0.021	16.820	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.024	-0.008	16.672	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.918	-0.962	16.965	-0.108	-0.108	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.105	-0.035	16.184	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.822	-0.889	12.209	-0.128	-0.128	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.043	-0.024	8.893	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.027	0.007	10.714	0.098	0.098	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.032	-0.004	9.562	-0.233	-0.233	0.000	0.000	0.000	0.000
15	A	280	VAL	0	0.004	0.007	6.542	0.072	0.072	0.000	0.000	0.000	0.000
16	A	281	LEU	0	0.036	0.020	8.283	0.015	0.015	0.000	0.000	0.000	0.000
17	A	282	ILE	0	0.042	0.022	7.099	-0.088	-0.088	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.014	-0.014	9.854	0.051	0.051	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.956	0.980	9.997	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	285	PRO	0	0.055	0.030	13.871	0.040	0.040	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.007	-0.006	16.240	0.056	0.056	0.000	0.000	0.000	0.000
22	A	287	ALA	0	-0.002	0.001	15.020	0.009	0.009	0.000	0.000	0.000	0.000
23	A	288	PRO	0	-0.064	-0.015	11.185	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	289	PHE	0	-0.005	-0.025	13.189	0.023	0.023	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.008	0.017	9.954	0.037	0.037	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.697	-0.801	6.388	-0.399	-0.399	0.000	0.000	0.000	0.000
27	A	292	ALA	0	-0.013	-0.022	8.974	0.051	0.051	0.000	0.000	0.000	0.000
28	A	293	SER	0	0.000	-0.029	8.428	0.048	0.048	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.035	0.047	4.540	-0.616	-0.442	-0.001	-0.004	-0.170	0.000
30	A	295	MET	0	0.082	0.044	3.194	-1.313	0.560	0.515	-0.495	-1.893	0.005
31	A	296	MET	0	-0.005	0.006	4.316	-0.669	-0.411	0.000	-0.026	-0.231	0.000
32	A	297	SER	0	-0.088	-0.052	6.116	-0.488	-0.488	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.024	0.016	2.216	-5.186	-1.486	2.127	-1.372	-4.455	0.009
34	A	299	THR	0	0.030	-0.035	1.817	0.247	-12.684	34.667	-15.001	-6.735	-0.002
35	A	300	LYS	1	0.843	0.937	2.551	15.692	-0.193	-0.317	17.005	-0.803	-0.011
36	A	301	LEU	0	-0.048	-0.036	2.891	-0.123	1.079	0.144	-0.279	-1.067	0.001
37	A	302	ALA	0	0.040	0.025	2.017	1.423	-3.742	11.892	-2.906	-3.822	0.000
38	A	303	ASP	-1	-0.882	-0.944	3.653	-0.352	-0.098	0.025	0.007	-0.286	0.000
39	A	304	LYS	1	0.904	0.946	5.493	1.450	1.450	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.875	-0.930	1.617	-35.919	-41.081	19.221	-9.026	-5.033	-0.095
41	A	306	LEU	0	0.042	0.020	4.956	0.798	0.798	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.046	0.036	8.204	0.363	0.363	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.043	-0.037	8.834	0.371	0.371	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.016	0.021	6.949	0.262	0.262	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.064	0.041	9.914	0.195	0.195	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.064	-0.048	13.305	0.110	0.110	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.042	-0.016	11.820	0.078	0.078	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.064	0.019	13.682	0.067	0.067	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.917	0.961	15.404	0.291	0.291	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.910	0.960	16.306	0.322	0.322	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.002	0.019	15.451	0.028	0.028	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.025	-0.025	19.444	0.001	0.001	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.064	0.028	23.256	0.007	0.007	0.000	0.000	0.000	0.000
54	A	319	PHE	0	-0.002	0.013	17.958	0.002	0.002	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.011	-0.016	21.357	0.001	0.001	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.992	-0.987	23.056	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.046	-0.006	21.694	0.009	0.009	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.053	0.037	25.470	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.035	0.001	21.546	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	325	PHE	0	-0.017	-0.002	21.348	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.738	-0.878	21.075	-0.085	-0.085	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.084	-0.053	19.648	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.072	0.034	16.394	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.901	0.962	16.025	0.112	0.112	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.062	-0.037	16.562	0.006	0.006	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.005	-0.019	13.397	0.006	0.006	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.867	-0.915	11.902	0.052	0.052	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.017	-0.013	11.452	0.066	0.066	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.012	0.004	10.681	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.002	-0.003	3.629	-0.747	-0.024	0.004	-0.075	-0.652	0.000
71	A	336	MET	0	0.034	0.031	2.118	-3.467	-1.969	4.855	-1.303	-5.050	-0.002
72	A	337	GLU	-1	-0.800	-0.919	4.756	-0.244	-0.055	-0.001	-0.005	-0.183	0.000
73	A	338	VAL	0	-0.045	-0.017	6.251	0.153	0.153	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.005	0.014	2.555	-3.008	-0.894	4.895	-1.861	-5.149	0.010
75	A	340	MET	0	-0.010	0.005	2.170	-2.577	0.639	3.078	-1.486	-4.808	-0.011
76	A	341	MET	0	-0.035	-0.010	3.384	0.678	0.622	0.008	0.199	-0.150	0.000
77	A	342	GLY	0	0.010	-0.002	5.539	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	343	LEU	0	0.001	0.004	2.790	-1.813	-0.232	0.208	-0.470	-1.318	0.002
79	A	344	MET	0	-0.023	-0.033	4.791	-0.569	-0.454	-0.001	-0.009	-0.106	0.000
80	A	345	TRP	0	-0.009	-0.006	7.627	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.862	0.944	2.892	-2.834	-1.802	0.111	-0.423	-0.720	0.004
82	A	347	SER	0	-0.021	-0.002	7.876	0.001	0.001	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.042	-0.002	10.429	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.913	-0.955	12.941	0.406	0.406	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.067	-0.039	13.954	-0.056	-0.056	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.001	-0.001	13.861	0.160	0.160	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.007	-0.004	12.899	-0.058	-0.058	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.941	0.964	10.991	-0.805	-0.805	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.036	0.019	4.894	-0.095	0.029	-0.001	-0.002	-0.121	0.000
90	A	355	ILE	0	-0.004	-0.001	8.320	0.122	0.122	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.037	0.017	2.268	-4.406	-0.670	1.707	-1.320	-4.123	0.011
92	A	357	ALA	0	0.020	-0.003	4.905	-1.262	-1.178	-0.001	-0.006	-0.078	0.000
93	A	358	PRO	0	-0.056	-0.035	7.355	0.321	0.321	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.952	-0.967	10.320	0.213	0.213	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.054	-0.024	6.529	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.010	-0.010	8.875	0.349	0.349	0.000	0.000	0.000	0.000
97	A	362	LEU	0	0.006	0.019	5.995	0.025	0.025	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.905	-0.965	9.393	1.480	1.480	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.913	0.952	8.961	-0.746	-0.746	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.890	-0.951	9.453	1.081	1.081	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.861	-0.926	9.419	1.371	1.371	0.000	0.000	0.000	0.000
102	A	367	GLY	0	-0.028	-0.019	6.804	0.251	0.251	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.842	0.912	7.573	-1.057	-1.057	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.067	-0.020	9.468	-0.288	-0.288	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.024	0.013	5.987	-0.166	-0.166	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.883	-0.940	8.120	-0.379	-0.379	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.008	-0.008	6.915	-0.680	-0.680	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.005	-0.001	2.401	-2.771	-1.489	2.637	-1.137	-2.782	0.011
109	A	374	LEU	0	-0.031	-0.011	5.224	1.289	1.366	-0.001	-0.002	-0.074	0.000
110	A	375	GLU	-1	-0.937	-0.963	7.513	-0.894	-0.894	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.017	0.007	2.028	-1.761	-0.987	3.532	-1.091	-3.215	0.002
112	A	377	PHE	0	0.004	-0.019	2.278	-2.826	-0.737	2.616	-1.863	-2.842	0.025
113	A	378	ASP	-1	-0.818	-0.911	5.177	0.597	0.645	-0.001	-0.001	-0.046	0.000
114	A	379	MET	0	-0.045	0.001	7.081	-0.370	-0.370	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.028	0.036	3.018	-1.456	-0.272	0.214	-0.439	-0.959	0.003
116	A	381	LEU	0	0.008	0.046	7.155	-0.375	-0.375	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.010	0.005	9.612	-0.236	-0.236	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.052	-0.063	10.223	-0.198	-0.198	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.022	-0.053	9.622	-0.073	-0.073	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.026	-0.028	11.683	-0.096	-0.096	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.943	1.003	15.017	-0.322	-0.322	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.040	-0.001	10.984	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.904	0.965	14.599	-0.734	-0.734	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.967	-0.983	17.024	0.273	0.273	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.083	-0.028	18.017	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.978	0.997	19.457	-0.264	-0.264	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.026	0.009	13.583	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.019	-0.032	17.706	0.001	0.001	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.072	0.029	15.589	0.029	0.029	0.000	0.000	0.000	0.000
130	A	395	LYS	0	0.010	-0.001	17.222	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.734	-0.854	18.341	0.150	0.150	0.000	0.000	0.000	0.000
132	A	397	TYR	0	0.049	0.026	9.878	0.020	0.020	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.030	-0.005	14.153	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.042	-0.015	15.786	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.036	0.012	12.653	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.839	0.895	9.514	0.041	0.041	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.009	0.004	12.448	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.026	-0.025	15.417	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.028	0.002	9.860	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.024	0.006	13.306	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.039	-0.023	14.118	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.009	-0.002	16.564	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.040	-0.005	13.891	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	409	SER	0	0.003	0.007	15.444	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.039	0.009	18.192	0.003	0.003	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.096	-0.003	19.555	0.004	0.004	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.026	0.019	20.712	0.005	0.005	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.010	0.006	23.340	0.004	0.004	0.000	0.000	0.000	0.000
149	A	414	VAL	0	0.048	0.055	25.707	0.004	0.004	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.207	-0.099	25.242	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	416	ALA	0	-0.006	0.009	26.786	0.000	0.000	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.049	-0.030	28.494	0.003	0.003	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.045	-0.022	26.752	0.003	0.003	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.818	-0.907	31.176	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	420	ALA	0	-0.108	-0.097	32.513	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.927	-0.946	31.060	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	422	SER	0	0.028	-0.010	26.646	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.046	0.044	27.198	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.920	0.973	27.829	0.052	0.052	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.922	0.960	27.668	0.074	0.074	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.074	0.047	20.883	0.002	0.002	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.017	0.008	24.255	0.004	0.004	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.050	-0.031	26.267	0.007	0.007	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.026	0.010	22.191	0.005	0.005	0.000	0.000	0.000	0.000
165	A	430	LEU	0	-0.005	0.007	19.631	0.006	0.006	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.006	-0.015	22.752	0.012	0.012	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.021	0.025	24.623	0.007	0.007	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.019	-0.013	18.781	0.007	0.007	0.000	0.000	0.000	0.000
169	A	434	THR	0	0.007	0.005	22.136	0.015	0.015	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.882	-0.929	23.216	0.007	0.007	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.069	-0.027	22.702	0.007	0.007	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.031	0.006	19.367	0.011	0.011	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.006	-0.008	22.586	0.011	0.011	0.000	0.000	0.000	0.000
174	A	439	TRP	0	-0.040	-0.021	25.496	0.006	0.006	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.064	-0.044	21.863	0.004	0.004	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.022	-0.014	22.500	0.008	0.008	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.041	0.033	25.675	0.004	0.004	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.829	0.934	26.022	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.021	-0.017	26.713	0.004	0.004	0.000	0.000	0.000	0.000
180	A	445	GLY	0	-0.013	-0.003	28.619	0.004	0.004	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.050	-0.002	27.591	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.031	0.011	31.747	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.101	0.017	32.083	0.003	0.003	0.000	0.000	0.000	0.000
184	A	449	GLN	0	-0.001	0.008	32.057	0.003	0.003	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.067	0.024	29.538	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.037	-0.021	27.938	0.004	0.004	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.029	0.019	26.970	0.000	0.000	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.022	-0.007	26.709	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.756	0.856	20.959	-0.164	-0.164	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.054	0.033	22.310	0.011	0.011	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.019	-0.001	21.953	0.001	0.001	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.038	-0.036	21.229	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.008	-0.002	17.724	0.018	0.018	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.001	-0.003	17.057	0.006	0.006	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.026	-0.009	18.028	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	461	LEU	0	0.002	0.001	14.296	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.031	0.026	13.347	0.005	0.005	0.000	0.000	0.000	0.000
198	A	463	SER	0	0.002	0.006	13.323	-0.058	-0.058	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.021	-0.013	12.859	-0.086	-0.086	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.002	-0.002	7.995	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.902	0.963	8.738	0.022	0.022	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.034	-0.019	9.667	-0.172	-0.172	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.057	0.005	6.238	-0.242	-0.242	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.044	-0.006	5.128	-1.187	-0.998	-0.001	-0.006	-0.183	0.000
205	A	470	ASN	0	-0.022	-0.018	5.739	-0.231	-0.231	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.949	0.989	5.832	1.063	1.063	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.024	-0.001	2.290	-2.629	-2.097	1.894	-1.283	-1.143	0.002
208	A	473	MET	0	0.015	0.017	2.945	-0.055	0.388	0.609	0.837	-1.889	-0.008
209	A	474	GLU	-1	-0.943	-0.970	5.732	-1.020	-1.020	0.000	0.000	0.000	0.000
210	A	475	HIS	0	0.020	0.065	1.513	-26.698	-51.075	49.170	-18.094	-6.698	-0.076
211	A	476	LEU	0	0.057	-0.010	2.050	0.401	-5.187	26.605	-10.339	-10.678	0.010
212	A	477	LEU	0	-0.072	-0.041	2.626	17.355	-1.596	0.615	19.084	-0.748	-0.005
213	A	478	ASN	0	-0.079	-0.018	5.282	0.696	0.696	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.021	0.015	3.331	-0.457	0.350	0.061	-0.222	-0.646	0.001
215	A	480	LYS	1	0.922	0.950	6.046	0.305	0.305	0.000	0.000	0.000	0.000
216	A	481	CYS	0	0.016	-0.020	6.582	0.015	0.015	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.900	0.935	8.731	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.027	-0.028	10.072	0.038	0.038	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.001	0.003	10.451	0.002	0.002	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.003	-0.017	5.044	-0.086	-0.086	0.000	0.000	0.000	0.000
221	A	486	PRO	0	-0.014	0.008	4.806	0.031	0.117	-0.001	-0.003	-0.082	0.000
222	A	487	VAL	0	0.072	0.036	1.980	5.925	-5.377	16.403	-1.772	-3.330	-0.009
223	A	488	TYR	0	-0.068	-0.043	4.611	-0.337	-0.196	-0.001	-0.026	-0.114	0.000
224	A	489	ASP	-1	-0.858	-0.943	7.127	0.041	0.041	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.015	0.012	6.769	-0.079	-0.079	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.045	-0.030	7.425	-0.100	-0.100	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.030	-0.031	9.187	-0.047	-0.047	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.996	-0.981	11.978	-0.178	-0.178	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.138	-0.059	8.209	-0.061	-0.061	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-1.003	-0.979	12.343	-0.164	-0.164	0.000	0.000	0.000	0.000
232	A	506	HOH	0	0.032	0.027	14.001	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #231(A:1:3AS )