FMO DATABASE

FMODB ID: P48NP

Calculation Name: 1U3R-A-Xray11

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: 2017-06-23

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.2017021

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandResidueName	338
LigandFragmentNumber	235
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3089352.610845
FMO2-HF: Nuclear repulsion	2992873.094043
FMO2-HF: Total energy	-96479.516803
FMO2-MP2: Total energy	-96750.28943

3D Structure

Snapshot

Ligand structure

338

Ligand Interaction

Ligand binding energy

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.
-94.715	-74.352	82.680	-30.082	-72.962	0.047

Interactive mode: IFIE and PIEDA for fragment #235(D:201:338)

Summations of interaction energy for fragment #235(D: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.
-94.715	-74.352	82.68	-30.082	-72.962	-0.047

Interaction energy analysis for fragmet #235(D:201:338)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.087

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	D	264	SER	1	0.792	0.861	28.618	-0.112	-0.112	0.000	0.000	0.000	0.000
2	D	265	PRO	0	0.134	0.068	26.356	-0.006	-0.006	0.000	0.000	0.000	0.000
3	D	266	GLU	-1	-0.792	-0.860	23.594	0.151	0.151	0.000	0.000	0.000	0.000
4	D	267	GLN	0	0.000	-0.009	23.467	0.003	0.003	0.000	0.000	0.000	0.000
5	D	268	LEU	0	0.046	0.044	21.568	-0.011	-0.011	0.000	0.000	0.000	0.000
6	D	269	VAL	0	0.008	0.013	18.505	-0.004	-0.004	0.000	0.000	0.000	0.000
7	D	270	LEU	0	-0.019	-0.008	19.043	0.001	0.001	0.000	0.000	0.000	0.000
8	D	271	THR	0	-0.017	-0.027	19.819	-0.016	-0.016	0.000	0.000	0.000	0.000
9	D	272	LEU	0	-0.015	0.003	15.847	-0.014	-0.014	0.000	0.000	0.000	0.000
10	D	273	LEU	0	-0.011	-0.010	15.162	-0.016	-0.016	0.000	0.000	0.000	0.000
11	D	274	GLU	-1	-0.943	-0.974	15.686	-0.019	-0.019	0.000	0.000	0.000	0.000
12	D	275	ALA	0	-0.033	-0.010	15.154	-0.040	-0.040	0.000	0.000	0.000	0.000
13	D	276	GLU	-1	-0.795	-0.873	10.667	0.095	0.095	0.000	0.000	0.000	0.000
14	D	277	PRO	0	-0.027	0.007	6.951	-0.040	-0.040	0.000	0.000	0.000	0.000
15	D	278	PRO	0	0.008	0.006	8.779	0.150	0.150	0.000	0.000	0.000	0.000
16	D	279	HIS	0	0.019	-0.004	7.124	-0.379	-0.379	0.000	0.000	0.000	0.000
17	D	280	VAL	0	-0.016	-0.009	5.611	0.257	0.257	0.000	0.000	0.000	0.000
18	D	281	LEU	0	0.006	0.013	6.666	0.035	0.035	0.000	0.000	0.000	0.000
19	D	282	ILE	0	0.023	0.014	6.661	-0.285	-0.285	0.000	0.000	0.000	0.000
20	D	283	SER	0	-0.103	-0.060	9.172	-0.064	-0.064	0.000	0.000	0.000	0.000
21	D	284	ARG	1	0.790	0.878	12.212	-0.517	-0.517	0.000	0.000	0.000	0.000
22	D	285	PRO	0	0.032	0.009	14.190	0.018	0.018	0.000	0.000	0.000	0.000
23	D	286	SER	0	-0.018	-0.012	13.141	0.087	0.087	0.000	0.000	0.000	0.000
24	D	287	ALA	0	-0.017	-0.007	14.711	-0.057	-0.057	0.000	0.000	0.000	0.000
25	D	288	PRO	0	0.050	0.037	14.840	0.075	0.075	0.000	0.000	0.000	0.000
26	D	289	PHE	0	-0.051	-0.016	10.720	-0.037	-0.037	0.000	0.000	0.000	0.000
27	D	290	THR	0	0.026	0.027	12.274	-0.037	-0.037	0.000	0.000	0.000	0.000
28	D	291	GLU	-1	-0.830	-0.937	9.534	-0.002	-0.002	0.000	0.000	0.000	0.000
29	D	292	ALA	0	0.032	0.016	8.366	0.069	0.069	0.000	0.000	0.000	0.000
30	D	293	SER	0	-0.014	-0.014	8.580	0.070	0.070	0.000	0.000	0.000	0.000
31	D	294	MET	0	0.035	0.022	6.016	0.123	0.123	0.000	0.000	0.000	0.000
32	D	295	MET	0	-0.014	0.007	2.897	-2.840	-0.339	0.738	-0.905	-2.334	0.011
33	D	296	MET	0	-0.012	0.008	4.073	-0.600	-0.334	0.002	-0.036	-0.231	0.000
34	D	297	SER	0	0.014	-0.007	6.576	-0.346	-0.346	0.000	0.000	0.000	0.000
35	D	298	LEU	0	0.002	-0.003	2.563	-4.919	-1.636	4.136	-1.503	-5.917	0.013
36	D	299	THR	0	0.002	-0.015	2.330	-5.443	-3.426	3.024	-1.374	-3.668	-0.014
37	D	300	LYS	1	0.877	0.958	3.331	0.568	0.619	0.038	0.174	-0.263	0.000
38	D	301	LEU	0	-0.066	-0.018	2.510	-1.748	0.349	2.255	-1.099	-3.253	0.009
39	D	302	ALA	0	0.027	0.008	2.501	-3.153	-1.275	0.705	-0.722	-1.860	0.003
40	D	303	ASP	-1	-0.835	-0.909	3.876	-0.672	-0.381	0.006	-0.055	-0.243	0.000
41	D	304	LYS	1	0.863	0.922	7.161	1.042	1.042	0.000	0.000	0.000	0.000
42	D	305	GLU	-1	-0.792	-0.887	1.598	-25.942	-34.646	19.170	-6.632	-3.834	-0.068
43	D	306	LEU	0	0.046	0.035	5.886	0.663	0.663	0.000	0.000	0.000	0.000
44	D	307	VAL	0	0.007	0.016	8.510	0.289	0.289	0.000	0.000	0.000	0.000
45	D	308	HIS	0	-0.026	-0.019	8.112	0.273	0.273	0.000	0.000	0.000	0.000
46	D	309	MET	0	-0.020	0.024	6.671	0.335	0.335	0.000	0.000	0.000	0.000
47	D	310	ILE	0	0.029	0.015	9.759	0.210	0.210	0.000	0.000	0.000	0.000
48	D	311	SER	0	-0.046	-0.038	12.438	0.118	0.118	0.000	0.000	0.000	0.000
49	D	312	TRP	0	-0.006	0.013	11.272	0.076	0.076	0.000	0.000	0.000	0.000
50	D	313	ALA	0	0.073	0.029	13.174	0.065	0.065	0.000	0.000	0.000	0.000
51	D	314	LYS	1	0.844	0.913	14.993	0.117	0.117	0.000	0.000	0.000	0.000
52	D	315	LYS	1	0.821	0.902	14.380	0.207	0.207	0.000	0.000	0.000	0.000
53	D	316	ILE	0	-0.024	0.006	15.176	0.024	0.024	0.000	0.000	0.000	0.000
54	D	317	PRO	0	-0.026	-0.021	19.280	-0.003	-0.003	0.000	0.000	0.000	0.000
55	D	318	GLY	0	0.008	-0.009	22.832	0.019	0.019	0.000	0.000	0.000	0.000
56	D	319	PHE	0	0.010	-0.004	17.043	0.009	0.009	0.000	0.000	0.000	0.000
57	D	320	VAL	0	-0.010	-0.006	20.863	-0.009	-0.009	0.000	0.000	0.000	0.000
58	D	321	GLU	-1	-0.863	-0.928	22.784	0.028	0.028	0.000	0.000	0.000	0.000
59	D	322	LEU	0	-0.038	0.002	21.147	0.007	0.007	0.000	0.000	0.000	0.000
60	D	323	SER	0	-0.036	-0.044	24.990	-0.018	-0.018	0.000	0.000	0.000	0.000
61	D	324	LEU	0	0.028	-0.001	21.464	0.008	0.008	0.000	0.000	0.000	0.000
62	D	325	PHE	0	0.065	0.030	21.905	0.000	0.000	0.000	0.000	0.000	0.000
63	D	326	ASP	-1	-0.716	-0.806	21.813	0.079	0.079	0.000	0.000	0.000	0.000
64	D	327	GLN	0	-0.019	-0.012	19.279	0.002	0.002	0.000	0.000	0.000	0.000
65	D	328	VAL	0	0.000	0.005	17.104	0.006	0.006	0.000	0.000	0.000	0.000
66	D	329	ARG	1	0.919	0.963	16.798	-0.086	-0.086	0.000	0.000	0.000	0.000
67	D	330	LEU	0	-0.044	-0.013	17.043	0.056	0.056	0.000	0.000	0.000	0.000
68	D	331	LEU	0	0.014	-0.003	11.965	0.094	0.094	0.000	0.000	0.000	0.000
69	D	332	GLU	-1	-0.812	-0.901	12.597	0.245	0.245	0.000	0.000	0.000	0.000
70	D	333	SER	0	-0.035	-0.015	12.796	0.082	0.082	0.000	0.000	0.000	0.000
71	D	334	CYS	0	-0.055	-0.004	11.596	0.140	0.140	0.000	0.000	0.000	0.000
72	D	335	TRP	0	0.047	0.013	4.407	0.171	0.599	0.000	-0.031	-0.397	0.000
73	D	336	MET	0	0.009	0.018	3.216	-1.534	1.798	1.723	-0.816	-4.240	0.009
74	D	337	GLU	-1	-0.791	-0.886	5.090	1.750	2.014	-0.001	-0.007	-0.256	0.000
75	D	338	VAL	0	-0.020	-0.024	6.497	0.058	0.058	0.000	0.000	0.000	0.000
76	D	339	LEU	0	-0.012	0.010	2.491	-4.453	-2.094	6.437	-2.062	-6.733	0.013
77	D	340	MET	0	-0.023	-0.003	2.190	-4.647	-1.934	5.298	-2.067	-5.944	-0.014
78	D	341	MET	0	-0.026	-0.006	3.403	-0.066	-0.415	0.023	0.522	-0.196	0.000
79	D	342	GLY	0	0.002	0.007	4.746	-0.382	-0.324	-0.001	-0.015	-0.041	0.000
80	D	343	LEU	0	0.010	0.013	2.111	-1.818	-1.769	5.365	-1.695	-3.719	0.008
81	D	344	MET	0	-0.018	0.004	3.620	-0.661	-0.451	0.012	-0.048	-0.174	0.000
82	D	345	TRP	0	0.000	0.001	6.661	-0.239	-0.239	0.000	0.000	0.000	0.000
83	D	346	ARG	1	0.762	0.862	2.500	-0.357	0.685	0.708	-0.587	-1.163	0.005
84	D	347	SER	0	0.003	-0.011	6.840	0.000	0.000	0.000	0.000	0.000	0.000
85	D	348	ILE	0	0.024	0.026	9.427	-0.107	-0.107	0.000	0.000	0.000	0.000
86	D	349	ASP	-1	-0.860	-0.929	11.981	0.636	0.636	0.000	0.000	0.000	0.000
87	D	350	HIS	0	-0.034	-0.012	12.239	-0.097	-0.097	0.000	0.000	0.000	0.000
88	D	351	PRO	0	0.005	0.018	13.496	0.093	0.093	0.000	0.000	0.000	0.000
89	D	352	GLY	0	0.023	0.023	14.107	-0.016	-0.016	0.000	0.000	0.000	0.000
90	D	353	LYS	1	0.878	0.914	12.090	-0.715	-0.715	0.000	0.000	0.000	0.000
91	D	354	LEU	0	-0.002	0.009	6.243	-0.017	-0.017	0.000	0.000	0.000	0.000
92	D	355	ILE	0	-0.032	-0.022	7.622	0.070	0.070	0.000	0.000	0.000	0.000
93	D	356	PHE	0	0.035	0.017	2.937	-5.466	-1.173	2.717	-1.382	-5.627	0.015
94	D	357	ALA	0	0.053	0.022	4.065	-1.040	-0.687	0.003	-0.059	-0.298	0.000
95	D	358	PRO	0	-0.009	-0.011	6.645	0.209	0.209	0.000	0.000	0.000	0.000
96	D	359	ASP	-1	-0.725	-0.862	9.826	0.067	0.067	0.000	0.000	0.000	0.000
97	D	360	LEU	0	-0.014	-0.005	5.078	-0.145	-0.145	0.000	0.000	0.000	0.000
98	D	361	VAL	0	-0.017	0.000	7.997	0.701	0.701	0.000	0.000	0.000	0.000
99	D	362	LEU	0	0.004	0.007	7.419	-0.114	-0.114	0.000	0.000	0.000	0.000
100	D	363	ASP	-1	-0.841	-0.935	10.966	0.898	0.898	0.000	0.000	0.000	0.000
101	D	364	ARG	1	0.795	0.869	10.503	-0.317	-0.317	0.000	0.000	0.000	0.000
102	D	365	ASP	-1	-0.813	-0.896	10.718	0.200	0.200	0.000	0.000	0.000	0.000
103	D	366	GLU	-1	-0.774	-0.894	11.445	0.899	0.899	0.000	0.000	0.000	0.000
104	D	367	GLY	0	0.051	0.027	7.884	-0.075	-0.075	0.000	0.000	0.000	0.000
105	D	368	LYS	1	0.787	0.870	8.307	-0.679	-0.679	0.000	0.000	0.000	0.000
106	D	369	CYS	0	-0.085	-0.022	9.275	-0.265	-0.265	0.000	0.000	0.000	0.000
107	D	370	VAL	0	0.040	0.009	5.200	-0.064	-0.064	0.000	0.000	0.000	0.000
108	D	371	GLU	-1	-0.808	-0.885	6.157	-2.795	-2.795	0.000	0.000	0.000	0.000
109	D	372	GLY	0	0.044	0.021	6.923	-0.636	-0.636	0.000	0.000	0.000	0.000
110	D	373	ILE	0	0.008	0.023	2.624	-1.159	-0.545	4.000	-0.854	-3.759	0.009
111	D	374	LEU	0	-0.010	-0.005	4.968	0.901	1.025	-0.001	-0.002	-0.122	0.000
112	D	375	GLU	-1	-0.837	-0.909	7.493	-0.338	-0.338	0.000	0.000	0.000	0.000
113	D	376	ILE	0	0.006	0.000	2.336	-0.994	-0.040	1.307	-0.351	-1.909	-0.001
114	D	377	PHE	0	0.013	0.001	4.232	0.222	0.695	0.001	-0.073	-0.401	0.000
115	D	378	ASP	-1	-0.791	-0.888	7.139	0.573	0.573	0.000	0.000	0.000	0.000
116	D	379	MET	0	-0.026	0.001	7.223	0.106	0.106	0.000	0.000	0.000	0.000
117	D	380	LEU	0	0.036	0.023	3.926	-0.371	0.010	0.001	-0.051	-0.331	0.000
118	D	381	LEU	0	0.022	0.030	7.752	-0.158	-0.158	0.000	0.000	0.000	0.000
119	D	382	ALA	0	-0.022	0.011	10.779	-0.136	-0.136	0.000	0.000	0.000	0.000
120	D	383	THR	0	-0.019	-0.028	9.347	-0.133	-0.133	0.000	0.000	0.000	0.000
121	D	384	THR	0	-0.037	-0.042	9.022	-0.032	-0.032	0.000	0.000	0.000	0.000
122	D	385	SER	0	-0.057	-0.045	11.284	-0.139	-0.139	0.000	0.000	0.000	0.000
123	D	386	ARG	1	0.770	0.855	14.235	-0.538	-0.538	0.000	0.000	0.000	0.000
124	D	387	PHE	0	0.066	0.011	9.406	-0.099	-0.099	0.000	0.000	0.000	0.000
125	D	388	ARG	1	0.851	0.931	13.156	-0.907	-0.907	0.000	0.000	0.000	0.000
126	D	389	GLU	-1	-0.866	-0.893	16.792	0.352	0.352	0.000	0.000	0.000	0.000
127	D	390	LEU	0	0.015	0.008	17.545	-0.044	-0.044	0.000	0.000	0.000	0.000
128	D	391	LYS	1	0.823	0.916	17.919	-0.427	-0.427	0.000	0.000	0.000	0.000
129	D	392	LEU	0	0.013	0.033	12.497	-0.048	-0.048	0.000	0.000	0.000	0.000
130	D	393	GLN	0	-0.013	-0.020	16.343	-0.010	-0.010	0.000	0.000	0.000	0.000
131	D	394	HIS	0	0.020	0.013	13.423	-0.026	-0.026	0.000	0.000	0.000	0.000
132	D	395	LYS	1	0.923	0.934	15.623	-0.182	-0.182	0.000	0.000	0.000	0.000
133	D	396	GLU	-1	-0.721	-0.825	16.899	0.363	0.363	0.000	0.000	0.000	0.000
134	D	397	TYR	0	-0.023	-0.028	8.346	0.055	0.055	0.000	0.000	0.000	0.000
135	D	398	LEU	0	-0.012	0.008	12.648	0.033	0.033	0.000	0.000	0.000	0.000
136	D	399	CYS	0	-0.018	-0.008	14.477	-0.020	-0.020	0.000	0.000	0.000	0.000
137	D	400	VAL	0	0.026	0.002	12.312	-0.007	-0.007	0.000	0.000	0.000	0.000
138	D	401	LYS	1	0.828	0.909	8.261	-0.184	-0.184	0.000	0.000	0.000	0.000
139	D	402	ALA	0	0.029	0.013	11.822	-0.007	-0.007	0.000	0.000	0.000	0.000
140	D	403	MET	0	-0.046	-0.035	15.135	-0.013	-0.013	0.000	0.000	0.000	0.000
141	D	404	ILE	0	-0.004	-0.001	9.901	-0.021	-0.021	0.000	0.000	0.000	0.000
142	D	405	LEU	0	0.016	0.008	13.508	-0.012	-0.012	0.000	0.000	0.000	0.000
143	D	406	LEU	0	-0.028	-0.008	14.489	-0.032	-0.032	0.000	0.000	0.000	0.000
144	D	407	ASN	0	-0.041	-0.030	17.352	-0.049	-0.049	0.000	0.000	0.000	0.000
145	D	408	SER	0	-0.058	-0.018	14.692	-0.020	-0.020	0.000	0.000	0.000	0.000
146	D	409	SER	0	0.023	0.000	16.289	0.014	0.014	0.000	0.000	0.000	0.000
147	D	410	MET	0	-0.040	-0.017	18.871	-0.044	-0.044	0.000	0.000	0.000	0.000
148	D	411	TYR	0	-0.045	-0.026	19.034	0.011	0.011	0.000	0.000	0.000	0.000
149	D	412	PRO	0	0.035	0.008	21.001	-0.004	-0.004	0.000	0.000	0.000	0.000
150	D	413	LEU	0	0.041	0.019	23.797	-0.014	-0.014	0.000	0.000	0.000	0.000
151	D	414	VAL	0	-0.024	-0.012	27.270	-0.002	-0.002	0.000	0.000	0.000	0.000
152	D	415	THR	0	-0.054	-0.036	25.126	-0.009	-0.009	0.000	0.000	0.000	0.000
153	D	416	ALA	0	0.019	0.022	26.287	0.010	0.010	0.000	0.000	0.000	0.000
154	D	417	THR	0	-0.018	-0.031	26.898	-0.017	-0.017	0.000	0.000	0.000	0.000
155	D	418	GLN	0	-0.046	-0.006	26.663	0.008	0.008	0.000	0.000	0.000	0.000
156	D	419	ASP	-1	-0.858	-0.922	27.692	0.070	0.070	0.000	0.000	0.000	0.000
157	D	420	ALA	0	0.037	-0.014	30.167	0.002	0.002	0.000	0.000	0.000	0.000
158	D	421	ASP	-1	-0.789	-0.887	31.454	0.054	0.054	0.000	0.000	0.000	0.000
159	D	422	SER	0	-0.037	-0.013	26.072	0.005	0.005	0.000	0.000	0.000	0.000
160	D	423	SER	0	0.047	0.008	26.392	0.013	0.013	0.000	0.000	0.000	0.000
161	D	424	ARG	1	0.830	0.909	27.259	-0.046	-0.046	0.000	0.000	0.000	0.000
162	D	425	LYS	1	0.827	0.905	26.910	-0.039	-0.039	0.000	0.000	0.000	0.000
163	D	426	LEU	0	0.040	0.038	20.622	0.003	0.003	0.000	0.000	0.000	0.000
164	D	427	ALA	0	0.029	0.014	23.468	0.019	0.019	0.000	0.000	0.000	0.000
165	D	428	HIS	0	-0.017	-0.009	25.656	0.011	0.011	0.000	0.000	0.000	0.000
166	D	429	LEU	0	-0.006	0.001	20.550	0.008	0.008	0.000	0.000	0.000	0.000
167	D	430	LEU	0	0.021	0.020	19.393	0.011	0.011	0.000	0.000	0.000	0.000
168	D	431	ASN	0	-0.009	0.010	22.093	0.018	0.018	0.000	0.000	0.000	0.000
169	D	432	ALA	0	0.006	-0.001	24.714	0.004	0.004	0.000	0.000	0.000	0.000
170	D	433	VAL	0	-0.005	-0.008	18.158	0.000	0.000	0.000	0.000	0.000	0.000
171	D	434	THR	0	-0.023	-0.020	21.338	0.027	0.027	0.000	0.000	0.000	0.000
172	D	435	ASP	-1	-0.934	-0.969	22.892	0.149	0.149	0.000	0.000	0.000	0.000
173	D	436	ALA	0	-0.008	-0.016	22.206	0.001	0.001	0.000	0.000	0.000	0.000
174	D	437	LEU	0	0.006	0.002	18.481	0.005	0.005	0.000	0.000	0.000	0.000
175	D	438	VAL	0	0.018	0.007	21.770	0.004	0.004	0.000	0.000	0.000	0.000
176	D	439	TRP	0	0.016	0.001	25.201	-0.006	-0.006	0.000	0.000	0.000	0.000
177	D	440	VAL	0	-0.030	-0.026	20.560	-0.007	-0.007	0.000	0.000	0.000	0.000
178	D	441	ILE	0	-0.002	0.013	21.458	0.001	0.001	0.000	0.000	0.000	0.000
179	D	442	ALA	0	0.007	0.022	24.441	-0.006	-0.006	0.000	0.000	0.000	0.000
180	D	443	LYS	1	0.816	0.908	26.234	-0.174	-0.174	0.000	0.000	0.000	0.000
181	D	444	SER	0	-0.026	-0.023	25.229	-0.005	-0.005	0.000	0.000	0.000	0.000
182	D	445	GLY	0	-0.009	-0.003	27.233	-0.003	-0.003	0.000	0.000	0.000	0.000
183	D	446	ILE	0	-0.037	0.001	26.282	-0.009	-0.009	0.000	0.000	0.000	0.000
184	D	447	SER	0	0.060	0.023	30.471	-0.006	-0.006	0.000	0.000	0.000	0.000
185	D	448	SER	0	0.062	0.027	31.059	0.014	0.014	0.000	0.000	0.000	0.000
186	D	449	GLN	0	0.045	0.021	30.825	0.017	0.017	0.000	0.000	0.000	0.000
187	D	450	GLN	0	0.030	0.009	28.577	0.002	0.002	0.000	0.000	0.000	0.000
188	D	451	GLN	0	-0.020	-0.019	26.694	0.019	0.019	0.000	0.000	0.000	0.000
189	D	452	SER	0	0.014	0.004	25.872	0.015	0.015	0.000	0.000	0.000	0.000
190	D	453	MET	0	0.002	0.005	25.638	0.020	0.020	0.000	0.000	0.000	0.000
191	D	454	ARG	1	0.757	0.842	19.784	-0.333	-0.333	0.000	0.000	0.000	0.000
192	D	455	LEU	0	0.043	0.015	21.417	0.033	0.033	0.000	0.000	0.000	0.000
193	D	456	ALA	0	0.026	0.009	21.382	0.026	0.026	0.000	0.000	0.000	0.000
194	D	457	ASN	0	-0.028	-0.029	20.069	0.035	0.035	0.000	0.000	0.000	0.000
195	D	458	LEU	0	0.023	0.009	16.104	0.049	0.049	0.000	0.000	0.000	0.000
196	D	459	LEU	0	-0.009	-0.001	16.783	0.044	0.044	0.000	0.000	0.000	0.000
197	D	460	MET	0	-0.019	-0.012	17.863	0.021	0.021	0.000	0.000	0.000	0.000
198	D	461	LEU	0	-0.021	0.002	12.996	0.037	0.037	0.000	0.000	0.000	0.000
199	D	462	LEU	0	0.022	0.023	12.950	0.125	0.125	0.000	0.000	0.000	0.000
200	D	463	SER	0	0.018	0.002	13.090	0.099	0.099	0.000	0.000	0.000	0.000
201	D	464	HIS	0	-0.064	-0.030	11.775	-0.020	-0.020	0.000	0.000	0.000	0.000
202	D	465	VAL	0	0.000	0.000	7.255	0.131	0.131	0.000	0.000	0.000	0.000
203	D	466	ARG	1	0.816	0.895	8.625	-0.427	-0.427	0.000	0.000	0.000	0.000
204	D	467	HIS	0	-0.040	-0.022	10.314	-0.013	-0.013	0.000	0.000	0.000	0.000
205	D	468	ALA	0	0.024	0.005	6.569	-0.110	-0.110	0.000	0.000	0.000	0.000
206	D	469	SER	0	0.023	0.002	5.686	0.531	0.531	0.000	0.000	0.000	0.000
207	D	470	ASN	0	0.022	-0.003	6.830	0.224	0.224	0.000	0.000	0.000	0.000
208	D	471	LYS	1	0.786	0.883	5.974	0.820	0.820	0.000	0.000	0.000	0.000
209	D	472	GLY	0	0.018	0.003	2.602	-2.276	-1.559	1.199	-0.893	-1.022	0.003
210	D	473	MET	0	-0.018	-0.014	3.519	-0.395	-0.077	0.102	0.503	-0.923	-0.001
211	D	474	GLU	-1	-0.858	-0.910	6.627	-1.951	-1.951	0.000	0.000	0.000	0.000
212	D	475	HIS	0	0.012	0.019	1.803	-23.477	-29.209	18.076	-6.100	-6.245	-0.059
213	D	476	LEU	0	0.031	0.017	2.138	-4.577	-1.911	5.577	-1.653	-6.590	0.011
214	D	477	LEU	0	0.020	0.015	3.728	-0.576	-0.122	0.048	-0.062	-0.441	0.001
215	D	478	ASN	0	-0.013	-0.011	6.175	0.401	0.401	0.000	0.000	0.000	0.000
216	D	479	MET	0	-0.036	-0.026	3.311	0.667	1.126	0.008	-0.076	-0.392	0.000
217	D	480	LYS	1	0.777	0.883	6.124	0.624	0.624	0.000	0.000	0.000	0.000
218	D	481	CYS	0	-0.044	-0.019	8.615	0.152	0.152	0.000	0.000	0.000	0.000
219	D	482	LYS	1	0.768	0.856	7.651	1.906	1.906	0.000	0.000	0.000	0.000
220	D	483	ASN	0	-0.061	-0.024	10.704	0.143	0.143	0.000	0.000	0.000	0.000
221	D	484	VAL	0	-0.028	-0.005	8.322	0.070	0.070	0.000	0.000	0.000	0.000
222	D	485	VAL	0	-0.020	-0.014	4.367	-0.067	0.080	-0.001	-0.008	-0.138	0.000
223	D	486	PRO	0	-0.004	-0.003	7.149	0.024	0.024	0.000	0.000	0.000	0.000
224	D	487	VAL	0	0.000	0.014	5.272	-0.308	-0.308	0.000	0.000	0.000	0.000
225	D	488	TYR	0	-0.053	-0.031	6.633	0.205	0.205	0.000	0.000	0.000	0.000
226	D	489	ASP	-1	-0.846	-0.934	9.261	-0.475	-0.475	0.000	0.000	0.000	0.000
227	D	490	LEU	0	0.010	0.012	11.029	0.061	0.061	0.000	0.000	0.000	0.000
228	D	491	LEU	0	-0.034	-0.035	3.590	-0.368	-0.012	0.005	-0.063	-0.298	0.000
229	D	492	LEU	0	-0.040	-0.013	8.294	0.182	0.182	0.000	0.000	0.000	0.000
230	D	493	GLU	-1	-0.918	-0.946	10.096	-0.189	-0.189	0.000	0.000	0.000	0.000
231	D	494	MET	0	-0.034	-0.019	9.503	0.063	0.063	0.000	0.000	0.000	0.000
232	D	495	LEU	0	-0.068	-0.020	6.135	0.253	0.253	0.000	0.000	0.000	0.000
233	D	496	ASN	0	-0.037	-0.047	9.217	-0.153	-0.153	0.000	0.000	0.000	0.000
234	D	497	ALA	-1	-0.813	-0.869	11.405	-0.077	-0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(D:201:338)