FMO DATABASE

FMODB ID: N3Q8Q

Calculation Name: 2Z4B-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: DC8

PDB ID: 2Z4B

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
LigandResidueName	DC8
LigandFragmentNumber	231
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2975436.180293
FMO2-HF: Nuclear repulsion	2880001.723357
FMO2-HF: Total energy	-95434.456936
FMO2-MP2: Total energy	-95701.713404

3D Structure

Snapshot

Ligand structure

DC8

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.
-95.8454	-77.3821	81.8311	-29.8479	-70.4465	0.0436

Interactive mode: IFIE and PIEDA for fragment #231(A:80:DC8 )

Summations of interaction energy for fragment #231(A:80:DC8 )

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.
-95.851	-77.388	81.831	-29.849	-70.447	-0.043

Interaction energy analysis for fragmet #231(A:80:DC8 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.055

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	-0.042	26.638	0.023	0.023	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.152	0.058	25.774	0.009	0.009	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.010	0.019	21.692	-0.004	-0.004	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.039	0.008	21.063	-0.008	-0.008	0.000	0.000	0.000	0.000
5	A	270	LEU	0	0.017	0.010	20.720	0.000	0.000	0.000	0.000	0.000	0.000
6	A	271	THR	0	-0.009	-0.007	21.193	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.030	-0.022	16.901	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.011	-0.006	16.689	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.938	-0.970	16.994	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.089	-0.031	16.525	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.851	-0.918	12.046	-0.119	-0.119	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.022	-0.012	8.897	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.009	0.013	10.792	0.075	0.075	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.023	0.000	9.119	-0.245	-0.245	0.000	0.000	0.000	0.000
15	A	280	VAL	0	0.007	0.012	6.074	0.141	0.141	0.000	0.000	0.000	0.000
16	A	281	LEU	0	0.038	0.018	7.762	-0.103	-0.103	0.000	0.000	0.000	0.000
17	A	282	ILE	0	0.031	0.016	6.622	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.017	-0.020	9.323	0.113	0.113	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.967	0.979	10.191	-0.193	-0.193	0.000	0.000	0.000	0.000
20	A	285	PRO	0	0.039	0.018	13.600	0.032	0.032	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.028	-0.020	15.564	0.016	0.016	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.059	0.037	16.258	0.060	0.060	0.000	0.000	0.000	0.000
23	A	288	PRO	0	-0.047	-0.016	17.940	0.061	0.061	0.000	0.000	0.000	0.000
24	A	289	PHE	0	-0.024	-0.024	12.034	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.052	0.020	13.600	0.019	0.019	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.762	-0.885	10.615	0.781	0.781	0.000	0.000	0.000	0.000
27	A	292	ALA	0	-0.076	-0.022	7.646	0.310	0.310	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.013	-0.031	8.013	0.041	0.041	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.078	0.055	4.603	-0.526	-0.393	-0.001	-0.005	-0.127	0.000
30	A	295	MET	0	0.014	0.017	2.575	-1.940	-0.582	3.551	-1.083	-3.826	0.013
31	A	296	MET	0	-0.025	0.034	4.202	-1.404	-1.092	0.001	-0.049	-0.262	0.000
32	A	297	SER	0	-0.084	-0.061	6.412	-0.717	-0.717	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.003	0.005	2.476	-6.891	-2.156	1.425	-1.603	-4.556	0.015
34	A	299	THR	0	0.018	0.014	2.777	-7.895	-3.740	0.625	-1.847	-2.932	-0.019
35	A	300	LYS	1	0.848	0.936	3.561	0.270	0.446	0.012	0.038	-0.225	0.000
36	A	301	LEU	0	-0.076	-0.041	2.544	-0.261	1.389	0.878	-0.604	-1.923	0.003
37	A	302	ALA	0	0.045	0.031	2.435	-2.515	-0.884	0.769	-0.680	-1.720	0.003
38	A	303	ASP	-1	-0.874	-0.944	3.771	-0.636	-0.415	0.025	-0.038	-0.207	0.000
39	A	304	LYS	1	0.897	0.948	6.778	1.262	1.262	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.846	-0.932	1.667	-23.943	-36.217	26.994	-8.596	-6.125	-0.085
41	A	306	LEU	0	0.035	0.022	6.148	0.647	0.647	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.044	0.032	8.603	0.217	0.217	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.040	-0.035	8.806	0.292	0.292	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.031	0.017	7.485	0.142	0.142	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.056	0.031	10.284	0.115	0.115	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.084	-0.053	13.534	0.080	0.080	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.023	-0.015	11.978	0.059	0.059	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.070	0.029	14.007	0.049	0.049	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.906	0.958	15.746	0.354	0.354	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.920	0.965	16.328	0.337	0.337	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.004	0.013	15.611	0.030	0.030	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.020	-0.022	19.704	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.062	0.029	23.498	0.002	0.002	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.001	0.004	18.129	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.010	-0.014	21.695	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.992	-0.989	23.512	-0.146	-0.146	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.044	-0.006	21.613	0.010	0.010	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.009	0.016	25.580	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.046	0.003	23.152	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	325	PHE	0	-0.010	0.000	22.640	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.749	-0.881	21.913	-0.277	-0.277	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.087	-0.049	20.070	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.062	0.029	18.003	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.913	0.966	16.926	0.398	0.398	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.035	-0.019	16.484	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.017	-0.017	13.725	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.881	-0.932	12.308	-0.756	-0.756	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.010	-0.010	11.659	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.064	-0.003	11.279	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.039	0.011	4.135	-0.556	-0.165	0.000	-0.016	-0.375	0.000
71	A	336	MET	0	0.038	0.022	2.321	-3.526	-1.520	3.406	-1.067	-4.346	-0.001
72	A	337	GLU	-1	-0.830	-0.943	4.693	-0.985	-0.831	-0.001	-0.007	-0.147	0.000
73	A	338	VAL	0	-0.021	-0.001	6.615	0.241	0.241	0.000	0.000	0.000	0.000
74	A	339	LEU	0	0.006	0.012	2.475	-2.577	-0.742	4.420	-1.563	-4.692	0.008
75	A	340	MET	0	-0.012	0.006	2.210	-3.079	0.067	3.365	-1.448	-5.063	-0.014
76	A	341	MET	0	-0.005	0.007	3.559	0.685	0.736	0.006	0.072	-0.130	0.000
77	A	342	GLY	0	-0.009	-0.010	5.622	0.049	0.049	0.000	0.000	0.000	0.000
78	A	343	LEU	0	-0.021	-0.009	2.793	-1.840	-0.186	0.198	-0.496	-1.356	0.002
79	A	344	MET	0	-0.031	-0.021	4.765	-0.379	-0.273	-0.001	-0.009	-0.097	0.000
80	A	345	TRP	0	-0.007	-0.004	7.729	-0.082	-0.082	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.869	0.943	2.570	-5.114	-3.569	0.534	-0.820	-1.259	0.009
82	A	347	SER	0	-0.020	-0.010	7.946	0.081	0.081	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.029	0.001	10.459	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.915	-0.956	12.979	0.357	0.357	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.065	-0.034	13.993	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	351	PRO	0	0.009	-0.003	14.055	0.163	0.163	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.024	-0.005	12.891	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.952	0.968	11.259	-0.784	-0.784	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.040	0.026	4.976	-0.077	0.041	-0.001	-0.002	-0.116	0.000
90	A	355	ILE	0	-0.014	-0.003	8.286	0.032	0.032	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.051	0.017	2.332	-4.205	-0.541	1.936	-1.299	-4.300	0.013
92	A	357	ALA	0	-0.005	-0.014	3.935	-2.520	-2.313	0.000	-0.063	-0.144	0.000
93	A	358	PRO	0	-0.048	-0.032	6.526	0.510	0.510	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.944	-0.960	9.584	0.260	0.260	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.055	-0.023	5.861	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.025	-0.019	8.240	0.228	0.228	0.000	0.000	0.000	0.000
97	A	362	LEU	0	0.021	0.023	6.057	0.099	0.099	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.910	-0.963	9.685	1.593	1.593	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.958	0.970	9.069	-0.959	-0.959	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.884	-0.956	9.571	1.446	1.446	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.853	-0.927	9.842	1.686	1.686	0.000	0.000	0.000	0.000
102	A	367	GLY	0	-0.020	-0.018	7.150	0.342	0.342	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.825	0.909	7.922	-1.246	-1.246	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.051	-0.007	9.842	-0.275	-0.275	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.009	0.001	5.927	-0.250	-0.250	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.880	-0.938	8.341	0.248	0.248	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.015	-0.008	7.159	-0.366	-0.366	0.000	0.000	0.000	0.000
108	A	373	ILE	0	0.006	0.006	2.414	-3.138	-1.115	1.434	-1.126	-2.331	0.012
109	A	374	LEU	0	-0.039	-0.002	5.300	0.992	1.053	-0.001	-0.002	-0.059	0.000
110	A	375	GLU	-1	-0.928	-0.969	7.663	-0.438	-0.438	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.030	0.008	2.024	-1.887	-1.390	3.755	-1.219	-3.032	0.003
112	A	377	PHE	0	0.001	-0.019	2.582	-3.506	-0.459	1.048	-1.635	-2.460	0.019
113	A	378	ASP	-1	-0.855	-0.926	5.126	0.690	0.745	-0.001	-0.001	-0.053	0.000
114	A	379	MET	0	-0.062	-0.015	7.007	-0.464	-0.464	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.004	0.009	2.825	-1.735	-0.440	0.428	-0.587	-1.136	0.004
116	A	381	LEU	0	0.016	0.022	7.027	-0.454	-0.454	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.012	0.003	9.568	-0.278	-0.278	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.030	-0.031	10.422	-0.229	-0.229	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.016	-0.015	9.815	-0.081	-0.081	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.006	-0.025	11.928	-0.109	-0.109	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.950	1.002	14.896	-0.270	-0.270	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.043	-0.003	11.217	-0.073	-0.073	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.919	0.969	14.647	-0.714	-0.714	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.980	-0.987	17.160	0.300	0.300	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.101	-0.038	17.983	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.977	0.989	19.501	-0.237	-0.237	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.046	0.000	13.739	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.017	-0.019	17.762	0.005	0.005	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.078	0.028	15.296	0.023	0.023	0.000	0.000	0.000	0.000
130	A	395	LYS	0	0.023	-0.003	17.155	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.757	-0.867	18.392	0.071	0.071	0.000	0.000	0.000	0.000
132	A	397	TYR	0	0.034	0.018	9.622	0.016	0.016	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.035	-0.007	13.870	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.047	-0.013	15.739	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.050	0.015	12.719	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.851	0.929	9.260	0.002	0.002	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.028	0.015	12.386	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.040	-0.024	15.216	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.026	-0.010	9.989	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	405	LEU	0	-0.002	0.004	13.257	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.027	-0.022	14.047	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.027	-0.010	16.498	0.016	0.016	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.032	0.002	13.825	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	409	SER	0	0.008	0.006	15.499	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.039	0.002	18.424	0.040	0.040	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.037	0.011	19.381	0.011	0.011	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.014	0.000	20.825	0.024	0.024	0.000	0.000	0.000	0.000
148	A	413	LEU	0	-0.020	-0.011	23.437	0.018	0.018	0.000	0.000	0.000	0.000
149	A	414	VAL	0	0.027	0.015	25.696	0.018	0.018	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.015	-0.018	27.961	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	416	ALA	0	-0.069	-0.028	25.683	0.004	0.004	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.060	-0.012	26.002	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	418	GLN	0	0.008	0.018	28.037	0.013	0.013	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.910	-0.947	30.817	-0.177	-0.177	0.000	0.000	0.000	0.000
155	A	420	ALA	0	-0.059	-0.043	32.438	0.012	0.012	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.939	-0.989	31.795	-0.156	-0.156	0.000	0.000	0.000	0.000
157	A	422	SER	0	-0.062	-0.046	26.543	0.001	0.001	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.111	0.081	27.160	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.949	0.965	27.826	0.140	0.140	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.933	0.963	27.403	0.166	0.166	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.075	0.050	20.877	0.007	0.007	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.032	0.013	24.184	0.002	0.002	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.037	-0.015	26.329	0.009	0.009	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.009	-0.003	22.103	0.010	0.010	0.000	0.000	0.000	0.000
165	A	430	LEU	0	-0.003	0.004	19.801	0.009	0.009	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.001	-0.003	22.709	0.010	0.010	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.023	0.025	24.816	0.013	0.013	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.024	-0.017	18.730	0.014	0.014	0.000	0.000	0.000	0.000
169	A	434	THR	0	0.004	0.000	22.049	0.015	0.015	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.887	-0.935	23.193	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.074	-0.031	22.776	0.013	0.013	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.039	0.007	19.355	0.016	0.016	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.024	0.003	22.492	0.017	0.017	0.000	0.000	0.000	0.000
174	A	439	TRP	0	-0.032	-0.014	25.361	0.010	0.010	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.074	-0.052	21.881	0.009	0.009	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.029	-0.010	22.596	0.013	0.013	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.029	0.023	25.754	0.008	0.008	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.830	0.932	25.760	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.001	-0.006	26.700	0.009	0.009	0.000	0.000	0.000	0.000
180	A	445	GLY	0	-0.036	-0.007	28.614	0.007	0.007	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.041	0.000	27.666	0.001	0.001	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.038	0.018	31.806	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.099	0.015	32.173	0.001	0.001	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.010	0.011	32.231	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.058	0.017	29.652	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.037	-0.018	28.005	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.027	0.016	27.023	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.021	-0.005	26.864	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.757	0.865	20.787	-0.104	-0.104	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.050	0.029	22.317	0.004	0.004	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.027	0.005	21.998	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.038	-0.034	21.425	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.007	-0.006	17.894	0.010	0.010	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.006	0.001	17.197	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.025	-0.012	18.118	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.015	-0.007	14.529	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.035	0.028	13.493	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	463	SER	0	-0.003	0.001	13.437	-0.107	-0.107	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.024	-0.014	12.518	-0.118	-0.118	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.011	0.009	8.199	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.939	0.981	8.914	0.340	0.340	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.043	-0.019	9.850	-0.373	-0.373	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.038	-0.003	5.734	-0.292	-0.292	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.036	0.001	4.934	-1.527	-1.348	-0.001	-0.008	-0.171	0.000
205	A	470	ASN	0	-0.015	-0.010	5.874	-0.633	-0.633	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.956	0.979	5.654	0.998	0.998	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.021	-0.002	2.590	-2.060	-1.377	0.858	-0.663	-0.879	0.000
208	A	473	MET	0	0.001	0.001	3.022	-3.314	-1.883	0.314	-0.203	-1.543	-0.009
209	A	474	GLU	-1	-0.938	-0.959	5.552	-1.547	-1.547	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.006	-0.003	1.991	-15.215	-17.194	10.922	-3.829	-5.114	-0.039
211	A	476	LEU	0	0.017	-0.004	2.145	-3.257	-3.982	14.262	-5.564	-7.974	0.013
212	A	477	LEU	0	-0.035	-0.013	2.829	8.074	1.751	0.334	6.575	-0.586	0.003
213	A	478	ASN	0	-0.077	-0.018	5.355	1.057	1.057	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.020	-0.003	2.884	-0.416	0.653	0.339	-0.395	-1.013	0.004
215	A	480	LYS	1	0.951	0.972	5.866	0.157	0.157	0.000	0.000	0.000	0.000
216	A	481	CYS	0	0.007	0.014	7.118	0.080	0.080	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.980	0.976	9.138	-0.263	-0.263	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.065	-0.050	10.918	0.044	0.044	0.000	0.000	0.000	0.000
219	A	484	VAL	0	0.013	0.018	5.073	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	485	VAL	0	0.016	-0.008	6.561	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	486	PRO	0	0.037	0.020	6.103	0.070	0.070	0.000	0.000	0.000	0.000
222	A	487	VAL	0	0.027	0.007	4.409	-0.267	-0.091	-0.001	-0.007	-0.168	0.000
223	A	488	TYR	0	-0.048	-0.027	7.657	-0.076	-0.076	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.860	-0.937	10.080	-0.344	-0.344	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.001	0.002	9.678	0.001	0.001	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.051	-0.030	9.879	-0.027	-0.027	0.000	0.000	0.000	0.000
227	A	492	LEU	0	-0.036	-0.032	12.494	0.014	0.014	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.984	-0.974	15.569	-0.291	-0.291	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.134	-0.057	10.550	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-1.005	-0.982	14.413	-0.330	-0.330	0.000	0.000	0.000	0.000
232	A	31	HOH	0	-0.013	-0.004	4.929	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #231(A:80:DC8 )