FMO DATABASE

FMODB ID: MMY8Z

Calculation Name: 2GIU-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: (9as)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3h-fluoren-3-one

ligand 3-letter code: FBR

PDB ID: 2GIU

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	-2956722.719135
FMO2-HF: Nuclear repulsion	2859027.807081
FMO2-HF: Total energy	-97694.912055
FMO2-MP2: Total energy	-97961.823448

3D Structure

Snapshot

Ligand structure

FBR

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.
-85.1847	-62.2625	59.3945	-26.7028	-55.6139	0.1012

Interactive mode: IFIE and PIEDA for fragment #231(A:600:FBR )

Summations of interaction energy for fragment #231(A:600:FBR )

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.
-85.18	-62.255	59.392	-26.701	-55.613	-0.087

Interaction energy analysis for fragmet #231(A:600:FBR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.090 / q_NPA : -0.085

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	-0.054	-0.045	27.464	0.041	0.041	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.120	0.056	26.410	-0.008	-0.008	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.025	0.021	22.245	-0.018	-0.018	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.031	0.000	21.681	-0.024	-0.024	0.000	0.000	0.000	0.000
5	A	270	LEU	0	0.010	0.001	21.407	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	271	THR	0	-0.014	-0.003	21.318	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.017	-0.014	17.422	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.020	0.001	17.164	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.927	-0.969	17.445	-0.565	-0.565	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.097	-0.035	16.520	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.834	-0.916	12.500	-1.206	-1.206	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.048	-0.020	8.878	0.040	0.040	0.000	0.000	0.000	0.000
13	A	278	PRO	0	0.008	0.012	11.000	0.044	0.044	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.037	0.011	9.458	-0.464	-0.464	0.000	0.000	0.000	0.000
15	A	280	VAL	0	0.012	0.008	6.714	0.319	0.319	0.000	0.000	0.000	0.000
16	A	281	LEU	0	0.052	0.023	8.440	-0.160	-0.160	0.000	0.000	0.000	0.000
17	A	282	ILE	0	0.022	0.023	6.028	0.153	0.153	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.036	-0.026	9.202	0.277	0.277	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.946	0.967	10.157	-0.357	-0.357	0.000	0.000	0.000	0.000
20	A	285	PRO	0	0.082	0.062	13.902	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.086	-0.053	15.345	0.089	0.089	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.055	0.028	15.546	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	288	PRO	0	-0.065	-0.030	13.360	0.026	0.026	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.035	0.019	15.337	-0.092	-0.092	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.065	0.005	12.678	0.150	0.150	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.845	-1.043	10.526	1.427	1.427	0.000	0.000	0.000	0.000
27	A	292	ALA	0	-0.047	-0.037	9.165	0.541	0.541	0.000	0.000	0.000	0.000
28	A	293	SER	0	0.020	0.010	10.220	0.080	0.080	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.077	0.074	3.390	-0.315	0.033	0.016	-0.054	-0.310	0.000
30	A	295	MET	0	0.095	0.061	2.320	-4.536	-3.501	2.379	-0.902	-2.513	0.013
31	A	296	MET	0	-0.071	0.066	5.821	0.680	0.869	-0.001	-0.003	-0.185	0.000
32	A	297	SER	0	-0.120	-0.092	7.560	-0.498	-0.498	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.005	-0.009	2.188	-4.935	-1.854	3.210	-1.157	-5.134	0.008
34	A	299	THR	0	-0.009	-0.038	2.696	-7.047	-3.688	1.609	-1.406	-3.563	-0.015
35	A	300	LYS	1	0.924	0.981	4.227	-1.079	-1.198	0.010	0.308	-0.198	0.000
36	A	301	LEU	0	-0.043	-0.028	2.793	-1.017	0.458	0.352	-0.450	-1.376	0.004
37	A	302	ALA	0	0.064	0.034	2.676	-3.497	-1.658	0.551	-0.715	-1.674	0.001
38	A	303	ASP	-1	-0.803	-0.914	3.703	1.193	1.385	0.017	-0.037	-0.173	0.000
39	A	304	LYS	1	0.819	0.906	6.830	1.612	1.612	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.803	-0.876	1.520	-42.466	-53.882	28.754	-12.305	-5.033	-0.107
41	A	306	LEU	0	0.036	0.016	6.025	0.636	0.636	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.045	0.031	8.249	0.338	0.338	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.032	-0.027	8.932	0.333	0.333	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.033	0.010	7.164	0.317	0.317	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.053	0.027	10.061	0.211	0.211	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.058	-0.042	13.436	0.161	0.161	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.042	-0.021	11.990	0.073	0.073	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.071	0.036	13.923	0.088	0.088	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.893	0.949	15.681	0.441	0.441	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.899	0.956	16.935	0.714	0.714	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.006	0.012	15.918	0.017	0.017	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.022	-0.021	19.912	0.034	0.034	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.045	0.018	23.720	0.003	0.003	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.000	-0.001	17.871	0.020	0.020	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.016	-0.023	21.615	0.019	0.019	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.954	-0.964	23.446	-0.149	-0.149	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.081	-0.025	22.319	0.022	0.022	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.070	0.042	25.924	0.008	0.008	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.056	0.014	23.294	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	325	PHE	0	-0.005	-0.005	23.053	0.020	0.020	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.807	-0.902	23.199	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.067	-0.046	19.937	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.059	0.024	18.406	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.944	0.982	17.998	-0.117	-0.117	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.001	0.007	17.146	0.025	0.025	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.015	-0.010	13.043	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.925	-0.949	13.072	0.503	0.503	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.031	-0.035	12.362	0.101	0.101	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.019	0.000	11.300	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.035	0.021	4.831	-0.903	-0.404	0.002	-0.033	-0.468	0.000
71	A	336	MET	0	0.065	0.026	2.416	-4.799	-2.769	3.455	-0.955	-4.530	-0.003
72	A	337	GLU	-1	-0.872	-0.962	5.256	-1.025	-1.025	0.000	0.000	0.000	0.000
73	A	338	VAL	0	-0.035	-0.012	7.424	-0.103	-0.103	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.042	-0.007	2.496	-2.606	-0.416	1.609	-1.109	-2.690	0.013
75	A	340	MET	0	-0.039	-0.006	2.356	-1.218	1.505	1.142	-0.842	-3.023	-0.002
76	A	341	MET	0	0.003	0.012	4.097	0.009	0.155	0.000	-0.010	-0.136	0.000
77	A	342	GLY	0	-0.007	-0.002	6.538	0.042	0.042	0.000	0.000	0.000	0.000
78	A	343	LEU	0	0.007	0.013	2.993	-1.472	-0.210	0.091	-0.296	-1.056	0.001
79	A	344	MET	0	-0.005	0.000	5.564	0.009	0.009	0.000	0.000	0.000	0.000
80	A	345	TRP	0	-0.006	-0.009	8.298	0.152	0.152	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.828	0.914	3.727	2.505	2.780	0.001	-0.070	-0.207	0.000
82	A	347	SER	0	-0.011	-0.014	8.370	0.029	0.029	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.011	0.027	10.985	0.079	0.079	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.889	-0.944	13.450	-0.578	-0.578	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.076	-0.057	12.807	0.082	0.082	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.023	-0.017	12.016	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.002	0.012	11.156	0.049	0.049	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.925	0.967	9.272	0.652	0.652	0.000	0.000	0.000	0.000
89	A	354	LEU	0	-0.014	-0.001	3.316	-0.491	-0.111	0.024	-0.068	-0.336	0.000
90	A	355	ILE	0	-0.022	-0.013	7.407	0.076	0.076	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.033	0.014	2.407	-3.376	-0.207	0.946	-0.853	-3.261	0.003
92	A	357	ALA	0	-0.003	-0.016	5.091	-1.385	-1.297	-0.001	-0.005	-0.082	0.000
93	A	358	PRO	0	-0.019	-0.001	7.771	0.312	0.312	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.950	-0.973	11.564	-0.571	-0.571	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.070	-0.032	6.472	0.087	0.087	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.001	-0.005	9.089	-0.233	-0.233	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.002	0.000	4.368	-0.043	0.088	-0.001	-0.005	-0.125	0.000
98	A	363	ASP	-1	-0.851	-0.936	8.328	-0.615	-0.615	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.856	0.876	6.978	0.489	0.489	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.924	-0.991	7.795	-0.362	-0.362	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.876	-0.934	8.342	-0.251	-0.251	0.000	0.000	0.000	0.000
102	A	367	GLY	0	-0.061	-0.018	5.254	0.099	0.099	0.000	0.000	0.000	0.000
103	A	368	LYS	0	-0.025	0.013	6.016	0.002	0.002	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.056	-0.036	8.941	0.143	0.143	0.000	0.000	0.000	0.000
105	A	370	VAL	0	-0.048	0.108	8.648	0.185	0.185	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.951	-0.937	7.657	0.733	0.733	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.052	0.019	7.874	0.406	0.406	0.000	0.000	0.000	0.000
108	A	373	ILE	0	0.009	-0.026	2.106	-1.428	-2.009	5.078	-0.792	-3.706	-0.005
109	A	374	LEU	0	0.001	0.008	3.021	-2.084	-0.922	0.216	-0.606	-0.771	-0.006
110	A	375	GLU	-1	-0.922	-0.956	5.336	-0.430	-0.321	-0.001	-0.004	-0.105	0.000
111	A	376	ILE	0	-0.002	-0.005	2.224	-1.573	-1.626	4.475	-0.803	-3.619	0.000
112	A	377	PHE	0	0.016	0.006	2.475	-1.582	-0.105	1.536	-0.668	-2.345	-0.003
113	A	378	ASP	-1	-0.779	-0.875	3.341	-0.237	-0.638	0.087	0.496	-0.182	0.000
114	A	379	MET	0	-0.061	-0.014	5.999	0.076	0.076	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.019	0.005	2.378	-0.899	-0.075	0.957	-0.279	-1.502	0.000
116	A	381	LEU	0	0.037	0.065	6.250	0.192	0.192	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.014	0.008	8.238	0.123	0.123	0.000	0.000	0.000	0.000
118	A	383	THR	0	0.020	-0.016	9.804	0.129	0.129	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.009	-0.044	8.678	0.064	0.064	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.041	-0.034	11.503	0.097	0.097	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.905	0.983	14.020	0.491	0.491	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.053	0.002	12.006	0.069	0.069	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.910	0.958	13.108	0.719	0.719	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.944	-0.967	17.485	-0.404	-0.404	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.080	-0.034	18.441	0.042	0.042	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.940	0.964	20.165	0.413	0.413	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.024	0.006	14.660	0.025	0.025	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.027	-0.016	18.647	0.002	0.002	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.098	0.038	17.445	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.906	0.953	17.921	0.372	0.372	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.777	-0.864	19.220	-0.427	-0.427	0.000	0.000	0.000	0.000
132	A	397	TYR	0	0.029	0.017	10.260	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.016	-0.008	15.006	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.041	-0.019	16.363	0.012	0.012	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.034	0.011	13.790	0.020	0.020	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.885	0.945	9.596	1.302	1.302	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.024	0.008	13.369	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.029	-0.011	16.081	0.046	0.046	0.000	0.000	0.000	0.000
139	A	404	ILE	0	0.002	0.006	10.868	0.044	0.044	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.048	0.029	13.362	0.048	0.048	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.042	-0.019	14.943	0.079	0.079	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.056	-0.032	17.501	0.078	0.078	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.035	-0.005	14.568	0.052	0.052	0.000	0.000	0.000	0.000
144	A	409	SER	0	-0.002	-0.009	16.001	0.073	0.073	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.029	0.003	18.798	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	411	TYR	0	-0.016	-0.018	19.791	0.004	0.004	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.045	0.026	20.960	0.004	0.004	0.000	0.000	0.000	0.000
148	A	413	LEU	0	-0.044	0.000	24.143	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	414	VAL	0	0.049	0.059	25.927	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.113	-0.081	28.122	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	416	ALA	0	0.006	0.019	27.394	0.017	0.017	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.028	-0.007	29.170	0.005	0.005	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.035	-0.030	31.534	0.006	0.006	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.943	-0.957	29.976	0.002	0.002	0.000	0.000	0.000	0.000
155	A	420	ALA	0	0.018	0.001	32.651	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.928	-0.966	32.877	-0.077	-0.077	0.000	0.000	0.000	0.000
157	A	422	SER	0	-0.063	-0.063	26.884	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.082	0.043	27.701	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.987	0.980	28.935	0.064	0.064	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.916	0.968	27.768	0.103	0.103	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.056	0.028	22.013	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.035	0.005	25.321	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.045	-0.015	27.218	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	429	LEU	0	-0.010	-0.001	22.554	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.032	0.016	20.790	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	431	ASN	0	0.003	-0.004	23.818	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.048	0.035	25.833	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.033	-0.010	19.865	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.018	-0.022	23.201	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.888	-0.940	24.350	-0.217	-0.217	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.093	-0.046	23.761	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.026	0.001	20.593	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.029	0.011	23.715	0.002	0.002	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.001	-0.001	26.395	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.071	-0.052	23.263	0.006	0.006	0.000	0.000	0.000	0.000
176	A	441	ILE	0	0.020	0.013	23.636	0.004	0.004	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.008	0.034	26.923	0.009	0.009	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.875	0.948	28.505	0.309	0.309	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.078	-0.059	28.077	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	445	GLY	0	-0.006	0.017	29.966	0.006	0.006	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.020	0.002	28.581	0.009	0.009	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.060	0.032	32.950	0.005	0.005	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.101	0.038	33.125	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	449	GLN	0	-0.006	-0.015	32.774	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.044	-0.001	30.626	0.002	0.002	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.047	-0.034	28.860	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.040	0.025	27.833	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	453	MET	0	0.001	0.011	27.721	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.754	0.874	21.836	0.376	0.376	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.032	0.008	23.317	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.004	0.000	23.070	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.025	-0.023	22.021	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.029	-0.008	18.404	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.012	-0.004	18.002	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.005	-0.007	18.754	0.002	0.002	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.004	0.002	14.793	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.015	0.000	14.026	-0.087	-0.087	0.000	0.000	0.000	0.000
198	A	463	SER	0	-0.015	0.011	13.505	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.006	0.001	12.752	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.012	0.016	9.103	-0.114	-0.114	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.969	0.980	8.935	0.083	0.083	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.061	-0.020	10.166	0.076	0.076	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.083	0.023	6.270	0.076	0.076	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.016	0.008	5.493	-0.388	-0.388	0.000	0.000	0.000	0.000
205	A	470	ASN	0	-0.015	-0.013	6.036	0.307	0.307	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.983	1.001	6.194	0.582	0.582	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.001	-0.009	2.819	-0.296	0.125	0.403	-0.368	-0.456	0.000
208	A	473	MET	0	0.006	-0.011	3.273	1.431	2.640	0.042	-0.371	-0.880	-0.006
209	A	474	GLU	-1	-0.955	-0.969	5.886	1.599	1.599	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.044	-0.046	2.866	-3.089	-1.078	0.327	-0.811	-1.527	0.006
211	A	476	LEU	0	-0.006	0.003	2.566	-1.095	0.943	1.403	-0.651	-2.789	0.006
212	A	477	LEU	0	0.030	0.018	4.683	-0.987	-0.867	0.000	-0.011	-0.108	0.000
213	A	478	ASN	0	-0.063	-0.003	8.285	-0.530	-0.530	0.000	0.000	0.000	0.000
214	A	479	MET	0	0.056	0.009	5.567	0.302	0.302	0.000	0.000	0.000	0.000
215	A	480	LYS	1	0.863	0.941	8.807	-2.539	-2.539	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.001	0.003	9.298	-0.433	-0.433	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.934	0.960	10.748	-1.242	-1.242	0.000	0.000	0.000	0.000
218	A	483	ASN	0	0.005	-0.063	10.927	-0.333	-0.333	0.000	0.000	0.000	0.000
219	A	484	VAL	0	0.032	0.018	5.910	-0.213	-0.213	0.000	0.000	0.000	0.000
220	A	485	VAL	0	0.001	0.007	6.599	-0.875	-0.873	-0.001	-0.002	0.001	0.000
221	A	486	PRO	0	0.019	0.028	6.993	1.084	1.093	-0.001	0.000	-0.008	0.000
222	A	487	VAL	0	0.018	-0.007	3.781	-0.774	-0.222	0.053	-0.109	-0.495	-0.001
223	A	488	TYR	0	-0.063	-0.040	7.167	-0.664	-0.592	-0.001	-0.001	-0.070	0.000
224	A	489	ASP	-1	-0.920	-0.955	9.297	1.065	1.065	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.068	0.031	10.656	-0.257	-0.257	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.041	-0.036	10.073	-0.273	-0.273	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.031	-0.028	12.115	-0.201	-0.201	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.922	-0.962	14.855	0.561	0.561	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.181	-0.065	10.225	-0.224	-0.224	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-1.030	-0.981	14.530	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	1006	HOH	0	-0.034	-0.029	2.532	-1.232	-0.154	0.654	-0.754	-0.978	0.006

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Interactive mode: IFIE and PIEDA for fragment #231(A:600:FBR )