FMO DATABASE

FMODB ID: 596YZ

Calculation Name: 1U3R-A-Xray165

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-(5-hydroxy-naphthalen-1-yl)-1,3-benzooxazol-6-ol

ligand 3-letter code: 338

PDB ID: 1U3R

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2020-10-14

Reference:

DOI:

Apendix: None

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	338
LigandFragmentNumber	231
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2973989.189952
FMO2-HF: Nuclear repulsion	2878739.134262
FMO2-HF: Total energy	-95250.05569
FMO2-MP2: Total energy	-95517.111921

3D Structure

Snapshot

Ligand structure

338

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.
-117.0781	-107.8503	99.7462	-43.2868	-65.6872	0.1125

Interactive mode: IFIE and PIEDA for fragment #231(A:201:338 )

Summations of interaction energy for fragment #231(A:201:338 )

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.
-117.079	-107.852	99.745	-43.288	-65.686	-0.091

Interaction energy analysis for fragmet #231(A:201:338 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.093 / q_NPA : -0.148

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	-0.092	-0.052	25.420	-0.029	-0.029	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.126	0.031	24.863	0.008	0.008	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.043	0.056	21.794	-0.006	-0.006	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.022	0.020	19.653	0.008	0.008	0.000	0.000	0.000	0.000
5	A	270	LEU	0	-0.004	0.002	20.008	0.019	0.019	0.000	0.000	0.000	0.000
6	A	271	THR	0	-0.023	-0.039	20.671	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.004	-0.009	16.488	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.018	-0.010	15.922	0.026	0.026	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.946	-0.975	16.484	0.169	0.169	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.062	-0.032	15.702	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.854	-0.925	10.921	0.683	0.683	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.052	-0.006	8.279	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.009	-0.003	10.649	0.102	0.102	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.008	-0.003	8.670	-0.166	-0.166	0.000	0.000	0.000	0.000
15	A	280	VAL	0	0.002	0.003	5.880	0.011	0.011	0.000	0.000	0.000	0.000
16	A	281	LEU	0	-0.006	-0.004	7.544	0.127	0.127	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.030	-0.015	7.353	-0.223	-0.223	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.093	-0.050	10.018	0.028	0.028	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.882	0.944	12.276	-0.272	-0.272	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.020	-0.010	14.329	0.063	0.063	0.000	0.000	0.000	0.000
21	A	286	SER	0	0.006	0.002	16.564	0.034	0.034	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.048	0.010	16.996	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.004	0.019	16.746	0.070	0.070	0.000	0.000	0.000	0.000
24	A	289	PHE	0	0.009	0.014	11.307	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.008	0.014	13.271	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.849	-0.948	9.817	-0.621	-0.621	0.000	0.000	0.000	0.000
27	A	292	ALA	0	-0.005	0.005	9.108	0.024	0.024	0.000	0.000	0.000	0.000
28	A	293	SER	0	-0.010	-0.023	9.664	0.090	0.090	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.044	0.039	6.675	0.106	0.106	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.030	0.024	4.107	-0.770	0.425	0.104	-0.382	-0.917	0.002
31	A	296	MET	0	-0.012	0.000	4.820	-0.229	-0.085	-0.001	-0.002	-0.141	0.000
32	A	297	SER	0	-0.030	-0.034	6.858	-0.375	-0.375	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.014	0.011	2.837	-5.057	-1.099	1.584	-1.116	-4.425	0.012
34	A	299	THR	0	-0.005	0.003	2.260	-5.061	-2.541	1.950	-1.532	-2.937	-0.004
35	A	300	LYS	1	0.941	0.979	3.256	0.588	0.496	0.043	0.359	-0.310	0.000
36	A	301	LEU	0	-0.063	-0.027	2.626	-0.893	1.007	0.578	-0.544	-1.934	0.002
37	A	302	ALA	0	0.023	0.009	2.178	-3.479	-1.981	1.777	-0.965	-2.309	0.003
38	A	303	ASP	-1	-0.846	-0.932	3.883	-0.687	-0.276	0.007	-0.101	-0.318	0.000
39	A	304	LYS	1	0.925	0.956	7.005	1.422	1.422	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.779	-0.842	1.465	-39.702	-53.410	36.832	-17.035	-6.090	-0.124
41	A	306	LEU	0	0.047	0.042	5.945	0.883	0.883	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.021	0.019	8.294	0.367	0.367	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.031	-0.026	8.099	0.373	0.373	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.018	0.013	7.146	0.248	0.248	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.057	0.033	9.841	0.184	0.184	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.125	-0.067	13.069	0.077	0.077	0.000	0.000	0.000	0.000
47	A	312	TRP	0	0.018	0.005	11.562	0.082	0.082	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.066	0.019	13.576	0.043	0.043	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.920	0.953	15.326	0.037	0.037	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.902	0.976	16.312	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.015	0.014	15.257	0.018	0.018	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.024	-0.023	19.337	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.066	0.031	23.164	0.019	0.019	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.008	0.006	17.760	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.010	-0.015	21.542	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.958	-0.981	23.291	0.091	0.091	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.077	-0.016	21.823	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.000	-0.003	25.523	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.052	0.006	22.860	0.014	0.014	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.013	0.007	23.085	0.007	0.007	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.757	-0.855	22.775	0.173	0.173	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.081	-0.039	19.800	0.027	0.027	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.025	0.017	18.181	0.033	0.033	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.968	0.963	17.529	-0.191	-0.191	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.095	-0.052	17.369	0.057	0.057	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.020	-0.005	12.801	0.113	0.113	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.892	-0.951	13.125	0.255	0.255	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.067	-0.022	13.180	0.075	0.075	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.065	-0.021	11.748	0.135	0.135	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.066	0.019	4.720	0.391	0.727	-0.001	-0.015	-0.321	0.000
71	A	336	MET	0	0.051	0.037	3.373	-1.006	1.564	0.307	-0.548	-2.329	0.006
72	A	337	GLU	-1	-0.876	-0.956	5.201	2.316	2.316	0.000	0.000	0.000	0.000
73	A	338	VAL	0	-0.030	-0.018	6.673	0.090	0.090	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.012	0.012	2.709	-3.182	-0.409	3.081	-1.382	-4.473	0.011
75	A	340	MET	0	-0.010	-0.010	2.202	-3.038	-0.530	4.526	-1.994	-5.041	-0.015
76	A	341	MET	0	-0.007	-0.006	3.341	-0.027	-0.380	0.017	0.484	-0.148	0.000
77	A	342	GLY	0	-0.008	0.002	4.711	-0.594	-0.544	-0.001	-0.014	-0.035	0.000
78	A	343	LEU	0	-0.003	0.006	1.974	-2.131	-1.656	4.839	-1.624	-3.690	0.012
79	A	344	MET	0	-0.041	0.011	3.707	-1.112	-0.932	0.009	-0.056	-0.133	0.000
80	A	345	TRP	0	-0.011	-0.004	6.907	-0.349	-0.349	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.800	0.903	2.024	-12.075	-12.617	4.804	-1.754	-2.507	0.023
82	A	347	SER	0	-0.003	-0.017	6.780	-0.225	-0.225	0.000	0.000	0.000	0.000
83	A	348	ILE	0	0.032	0.027	9.418	-0.244	-0.244	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.959	-0.955	12.157	0.631	0.631	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.065	-0.039	12.593	-0.125	-0.125	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.017	-0.031	13.384	0.123	0.123	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.018	-0.009	14.447	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.957	1.000	11.978	-0.868	-0.868	0.000	0.000	0.000	0.000
89	A	354	LEU	0	-0.004	0.010	6.267	0.055	0.055	0.000	0.000	0.000	0.000
90	A	355	ILE	0	-0.014	-0.018	7.796	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.018	0.002	3.068	-4.074	-0.074	1.305	-1.093	-4.212	0.014
92	A	357	ALA	0	0.038	0.006	4.150	-1.495	-1.213	0.001	-0.039	-0.243	0.000
93	A	358	PRO	0	-0.018	0.002	6.825	0.218	0.218	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.797	-0.904	10.151	-0.083	-0.083	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.048	-0.031	5.863	-0.168	-0.168	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.032	-0.017	8.416	0.559	0.559	0.000	0.000	0.000	0.000
97	A	362	LEU	0	-0.011	0.001	7.468	-0.106	-0.106	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.879	-0.945	11.353	0.855	0.855	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.924	0.937	10.852	-0.158	-0.158	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.972	-1.001	11.601	0.090	0.090	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.805	-0.905	11.489	0.661	0.661	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.036	0.012	8.637	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.875	0.945	8.780	-0.380	-0.380	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.097	-0.031	11.170	-0.160	-0.160	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.067	0.034	5.209	-0.089	-0.089	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.904	-0.952	7.768	-1.563	-1.563	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.023	0.003	6.626	-0.903	-0.903	0.000	0.000	0.000	0.000
108	A	373	ILE	0	0.008	-0.002	2.782	-2.349	-0.641	1.079	-0.605	-2.183	0.007
109	A	374	LEU	0	-0.031	-0.005	5.006	0.824	0.941	-0.001	-0.002	-0.114	0.000
110	A	375	GLU	-1	-0.905	-0.946	7.457	-0.743	-0.743	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.020	-0.001	2.152	-0.933	0.067	1.613	-0.481	-2.132	0.001
112	A	377	PHE	0	0.018	-0.004	4.052	0.380	0.848	0.001	-0.070	-0.399	0.000
113	A	378	ASP	-1	-0.809	-0.908	6.618	0.531	0.531	0.000	0.000	0.000	0.000
114	A	379	MET	0	-0.091	-0.017	7.045	0.266	0.266	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.026	0.012	3.842	-0.361	0.095	0.002	-0.053	-0.406	0.000
116	A	381	LEU	0	0.018	0.011	7.579	0.010	0.010	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.023	0.003	10.418	-0.085	-0.085	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.011	-0.018	9.467	-0.104	-0.104	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.002	-0.016	8.605	0.033	0.033	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.043	-0.024	10.889	-0.111	-0.111	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.904	0.975	14.219	-0.620	-0.620	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.055	-0.004	10.481	-0.095	-0.095	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.892	0.950	12.793	-1.038	-1.038	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.969	-0.975	15.747	0.428	0.428	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.064	-0.024	16.957	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.943	0.975	18.155	-0.474	-0.474	0.000	0.000	0.000	0.000
127	A	392	LEU	0	0.000	0.011	12.168	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.033	-0.022	16.253	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.052	0.021	13.365	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	395	LYS	1	1.002	0.982	15.435	-0.305	-0.305	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.733	-0.824	16.607	0.530	0.530	0.000	0.000	0.000	0.000
132	A	397	TYR	0	-0.002	-0.002	8.415	0.119	0.119	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.014	0.005	12.679	0.061	0.061	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.030	-0.005	14.571	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.040	0.014	12.094	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.885	0.953	8.694	-0.914	-0.914	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.011	0.006	11.817	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.048	-0.036	14.973	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.010	0.005	9.942	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.012	0.004	13.446	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.035	-0.030	14.489	-0.067	-0.067	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.033	-0.021	16.970	-0.107	-0.107	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.046	0.006	14.566	-0.029	-0.029	0.000	0.000	0.000	0.000
144	A	409	SER	0	0.054	0.049	16.411	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.034	0.051	18.887	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	411	TYR	0	-0.072	-0.054	22.092	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	412	PRO	0	-0.048	-0.010	22.726	0.014	0.014	0.000	0.000	0.000	0.000
148	A	413	LEU	0	-0.017	-0.041	26.242	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	414	VAL	0	0.007	0.017	27.963	0.010	0.010	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.066	-0.049	30.634	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	416	ALA	0	0.042	0.013	34.414	0.000	0.000	0.000	0.000	0.000	0.000
152	A	417	THR	0	0.014	-0.003	35.987	0.004	0.004	0.000	0.000	0.000	0.000
153	A	418	GLN	0	-0.015	-0.022	33.460	0.001	0.001	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.834	-0.902	31.954	0.081	0.081	0.000	0.000	0.000	0.000
155	A	420	ALA	0	0.055	0.038	31.314	0.012	0.012	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.974	-0.998	32.303	0.097	0.097	0.000	0.000	0.000	0.000
157	A	422	SER	0	-0.002	-0.038	26.696	0.009	0.009	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.027	0.022	27.621	0.022	0.022	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.952	0.975	27.784	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.899	0.971	27.593	-0.105	-0.105	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.067	0.041	21.170	0.008	0.008	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.007	0.017	24.220	0.024	0.024	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.017	-0.014	26.041	0.014	0.014	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.006	-0.001	21.643	0.010	0.010	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.009	0.002	19.748	0.020	0.020	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.045	-0.026	22.421	0.013	0.013	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.062	0.033	24.448	0.005	0.005	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.001	-0.007	18.119	0.004	0.004	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.041	-0.019	21.138	0.034	0.034	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.952	-0.970	22.475	0.246	0.246	0.000	0.000	0.000	0.000
171	A	436	ALA	0	0.000	-0.006	21.744	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.018	-0.004	18.332	0.006	0.006	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.014	0.007	21.421	0.000	0.000	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.024	0.014	23.774	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.039	-0.034	20.405	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.005	0.006	21.403	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.020	0.033	24.323	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.830	0.919	26.057	-0.259	-0.259	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.083	-0.049	24.812	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.010	0.007	26.741	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.015	0.018	26.075	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.045	0.020	30.159	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.088	0.035	30.587	0.017	0.017	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.040	0.008	30.675	0.020	0.020	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.020	-0.009	28.296	0.002	0.002	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.029	-0.019	26.583	0.027	0.027	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.011	0.011	25.784	0.019	0.019	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.012	-0.014	25.786	0.017	0.017	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.726	0.835	19.429	-0.465	-0.465	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.043	0.023	21.231	0.042	0.042	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.024	0.006	21.007	0.035	0.035	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.017	-0.025	20.238	0.023	0.023	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.015	0.000	16.084	0.051	0.051	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.018	0.003	16.169	0.071	0.071	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.027	-0.013	17.312	0.019	0.019	0.000	0.000	0.000	0.000
196	A	461	LEU	0	-0.015	-0.002	13.526	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.015	0.012	12.889	0.121	0.121	0.000	0.000	0.000	0.000
198	A	463	SER	0	0.002	0.006	12.725	0.092	0.092	0.000	0.000	0.000	0.000
199	A	464	HIS	0	0.014	0.000	12.233	0.010	0.010	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.008	0.012	7.286	0.092	0.092	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.933	0.972	8.582	-0.499	-0.499	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.051	-0.030	10.224	-0.060	-0.060	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.030	-0.004	6.731	-0.176	-0.176	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.018	0.006	5.964	0.361	0.361	0.000	0.000	0.000	0.000
205	A	470	ASN	0	0.022	0.004	7.392	0.237	0.237	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.946	0.975	6.517	0.098	0.098	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.021	-0.003	3.253	-2.195	-1.456	0.216	-0.420	-0.534	0.003
208	A	473	MET	0	0.012	0.001	3.851	-0.887	0.036	0.114	-0.132	-0.906	0.000
209	A	474	GLU	-1	-0.932	-0.947	6.472	-1.177	-1.177	0.000	0.000	0.000	0.000
210	A	475	HIS	0	-0.022	0.021	1.700	-24.429	-33.239	23.971	-8.716	-6.445	-0.067
211	A	476	LEU	0	0.045	0.027	2.128	-4.057	-2.367	6.618	-2.009	-6.299	0.009
212	A	477	LEU	0	0.021	0.007	3.452	-0.629	-0.549	0.111	0.388	-0.580	0.003
213	A	478	ASN	0	-0.022	-0.010	5.971	0.661	0.661	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.025	-0.017	3.145	-0.450	0.497	0.087	-0.286	-0.748	0.002
215	A	480	LYS	1	1.005	1.012	6.033	0.879	0.879	0.000	0.000	0.000	0.000
216	A	481	CYS	0	-0.077	-0.032	7.849	0.165	0.165	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.900	0.958	8.791	1.404	1.404	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.070	-0.037	10.368	0.106	0.106	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.017	0.002	8.292	0.080	0.080	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.034	-0.020	4.530	-0.047	0.097	-0.001	-0.004	-0.139	0.000
221	A	486	PRO	0	-0.017	-0.015	7.583	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	487	VAL	0	-0.034	-0.002	5.770	-0.176	-0.176	0.000	0.000	0.000	0.000
223	A	488	TYR	0	-0.005	-0.005	6.772	0.176	0.176	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.847	-0.923	9.235	-0.467	-0.467	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.033	0.023	10.303	0.057	0.057	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.018	-0.026	3.037	-0.653	-0.056	0.048	-0.123	-0.522	-0.001
227	A	492	LEU	0	-0.057	-0.049	7.642	0.211	0.211	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.996	-0.991	9.190	-0.105	-0.105	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.053	-0.019	9.122	0.072	0.072	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.965	-0.976	6.416	0.184	0.184	0.000	0.000	0.000	0.000
232	A	108	HOH	0	-0.012	-0.026	2.155	-1.038	-1.975	4.126	-1.422	-1.766	0.010

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Interactive mode: IFIE and PIEDA for fragment #231(A:201:338 )