FMO DATABASE

FMODB ID: 2LLZR

Calculation Name: 1ERE-A-Xray454

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 1ERE

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2023-12-27

Reference: Koji Okuwaki, Naoki Watanabe, Koichiro Kato, Chiduru Watanabe, Naofumi Nakayama, Akifumi Kato, Yoshio Okiyama, Yuji Mochizuki, Tatsuya Nakano, Teruki Honma, Kaori Fukuzawa, Geometry Optimization using Frozen Domain and Partial Dimer (FDPD) Approach with the Fragment Molecular Orbital Method: Implementation, Benchmark and Application for Ligand Binding Site of Proteins. To be published.

DOI:

Apendix: Link

IFIE MAP

IFIE Diagram

Modeling method

Optimization	ABINIT-MP:FMO/FDD/HF/6-31G*
Restraint	Partial optimization
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	A bridging water among Glu353, Arg394 and ligand.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	243
LigandResidueName	EST
LigandFragmentNumber	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3262226.146186
FMO2-HF: Nuclear repulsion	3162256.476177
FMO2-HF: Total energy	-99969.670009
FMO2-MP2: Total energy	-100252.227529

3D Structure

Snapshot

Ligand structure

EST

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.
-107.736	-73.951	56.976	-29.571	-61.187	0.113

Interactive mode: IFIE and PIEDA for fragment #243(A:600:EST)

Summations of interaction energy for fragment #243(A:600:EST)

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.
-107.736	-73.951	56.976	-29.571	-61.187	-0.113

Interaction energy analysis for fragmet #243(A:600:EST)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.114 / q_NPA : -0.086

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].
37	A	343	MET	0	0.030	0.025	2.595	-4.571	-2.130	0.871	-1.021	-2.291	0.014
38	A	344	GLY	0	0.020	0.013	5.150	-0.242	-0.111	-0.001	-0.001	-0.129	0.000
40	A	346	LEU	0	-0.003	0.003	2.547	-3.491	-0.786	1.019	-0.594	-3.131	0.002
41	A	347	THR	0	0.028	0.006	2.619	-7.149	-3.565	1.102	-1.687	-2.999	-0.023
42	A	348	ASN	0	-0.018	-0.018	3.952	-0.492	-0.326	0.002	0.001	-0.168	0.000
43	A	349	LEU	0	-0.059	-0.018	2.755	-0.630	0.647	0.175	-0.315	-1.137	0.001
44	A	350	ALA	0	0.028	0.002	2.425	-3.442	-1.246	1.296	-1.052	-2.441	0.001
45	A	351	ASP	-1	-0.880	-0.961	3.500	-0.343	-0.217	0.049	0.075	-0.250	0.000
47	A	353	GLU	-1	-0.759	-0.856	1.607	-34.865	-40.466	21.736	-10.365	-5.770	-0.117
77	A	383	TRP	0	0.023	0.015	3.922	-0.235	0.214	0.002	-0.034	-0.417	0.000
78	A	384	LEU	0	0.054	0.023	2.480	-1.922	0.074	0.882	-0.429	-2.449	-0.003
79	A	385	GLU	-1	-0.861	-0.937	4.790	0.727	0.847	-0.001	-0.004	-0.115	0.000
81	A	387	LEU	0	-0.020	-0.003	2.614	-3.438	0.067	1.345	-1.209	-3.641	0.012
82	A	388	MET	0	-0.047	-0.020	2.141	-1.581	1.754	2.741	-1.479	-4.597	-0.008
83	A	389	ILE	0	-0.012	0.002	3.969	-0.024	0.162	0.004	0.014	-0.203	0.000
85	A	391	LEU	0	-0.018	0.013	2.258	-2.778	-1.192	2.941	-1.073	-3.454	0.007
86	A	392	VAL	0	-0.022	-0.017	4.273	-1.238	-1.072	0.000	-0.036	-0.130	0.000
88	A	394	ARG	1	0.807	0.912	2.029	-6.438	-6.825	4.403	-1.682	-2.334	0.018
98	A	404	PHE	0	0.033	0.017	2.478	-5.600	-1.625	2.801	-1.367	-5.409	0.017
99	A	405	ALA	0	0.045	0.019	4.815	-1.101	-0.980	-0.001	-0.005	-0.114	0.000
115	A	421	MET	0	0.005	0.013	3.564	-1.547	-0.240	0.327	-0.269	-1.366	-0.001
116	A	422	VAL	0	-0.044	-0.022	5.161	0.525	0.589	-0.001	0.000	-0.063	0.000
118	A	424	ILE	0	0.035	0.021	2.071	-0.712	-0.250	2.335	-0.496	-2.301	0.001
119	A	425	PHE	0	0.028	-0.009	3.874	0.053	0.551	0.002	-0.051	-0.448	0.000
122	A	428	LEU	0	0.048	0.024	2.635	-0.944	-0.022	0.310	-0.190	-1.041	0.000
215	A	521	GLY	0	0.012	0.005	2.697	-1.341	-0.672	0.400	-0.372	-0.697	0.000
216	A	522	MET	0	0.038	0.021	2.963	-4.330	-2.088	0.235	-1.023	-1.454	-0.013
217	A	523	GLU	-1	-0.929	-0.968	5.076	-0.914	-0.833	-0.001	-0.005	-0.075	0.000
218	A	524	HIS	0	-0.021	0.012	2.168	-13.800	-12.071	5.819	-2.698	-4.850	-0.035
219	A	525	LEU	0	0.026	0.000	2.284	-4.377	-1.528	4.744	-2.070	-5.522	0.006
220	A	526	TYR	0	0.069	0.039	3.038	0.989	0.508	0.219	0.809	-0.547	0.003
222	A	528	MET	0	-0.016	-0.024	3.663	0.315	0.613	0.002	-0.041	-0.259	0.000
234	A	540	LEU	0	-0.019	-0.018	4.327	-0.204	0.043	0.000	-0.013	-0.234	0.000
242		1	MOL	0	-0.023	-0.013	2.502	-1.637	-0.816	1.219	-0.889	-1.151	0.005
1	A	307	ALA	1	0.874	0.917	25.593	-0.050	-0.050	0.000	0.000	0.000	0.000
2	A	308	LEU	0	0.096	0.023	26.811	0.006	0.006	0.000	0.000	0.000	0.000
3	A	309	SER	0	-0.010	0.011	30.027	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	310	LEU	0	-0.027	0.013	25.472	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	311	THR	0	0.034	0.013	29.351	0.005	0.005	0.000	0.000	0.000	0.000
6	A	312	ALA	0	0.033	0.009	26.959	0.002	0.002	0.000	0.000	0.000	0.000
7	A	313	ASP	-1	-0.871	-0.942	25.849	0.132	0.132	0.000	0.000	0.000	0.000
8	A	314	GLN	0	0.010	0.002	25.856	0.002	0.002	0.000	0.000	0.000	0.000
9	A	315	MET	0	-0.035	0.000	21.340	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	316	VAL	0	0.062	0.019	20.978	0.006	0.006	0.000	0.000	0.000	0.000
11	A	317	SER	0	0.017	0.000	20.633	0.015	0.015	0.000	0.000	0.000	0.000
12	A	318	ALA	0	-0.008	0.003	20.907	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	319	LEU	0	-0.021	-0.018	17.294	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	320	LEU	0	-0.045	-0.031	16.609	0.007	0.007	0.000	0.000	0.000	0.000
15	A	321	ASP	-1	-0.920	-0.945	16.947	0.036	0.036	0.000	0.000	0.000	0.000
16	A	322	ALA	0	-0.157	-0.071	15.980	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	323	GLU	-1	-0.880	-0.930	11.280	0.347	0.347	0.000	0.000	0.000	0.000
18	A	324	PRO	0	-0.010	0.007	8.739	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	325	PRO	0	-0.032	-0.007	10.400	0.104	0.104	0.000	0.000	0.000	0.000
20	A	326	ILE	0	0.018	0.005	7.917	-0.167	-0.167	0.000	0.000	0.000	0.000
21	A	327	LEU	0	-0.029	-0.013	6.482	0.201	0.201	0.000	0.000	0.000	0.000
22	A	328	TYR	0	0.001	-0.007	8.172	0.253	0.253	0.000	0.000	0.000	0.000
23	A	329	SER	0	0.018	0.009	7.723	-0.307	-0.307	0.000	0.000	0.000	0.000
24	A	330	GLU	-1	-0.816	-0.925	8.800	-0.788	-0.788	0.000	0.000	0.000	0.000
25	A	331	TYR	0	-0.089	-0.033	11.537	0.129	0.129	0.000	0.000	0.000	0.000
26	A	332	ASP	-1	-0.784	-0.897	12.637	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	333	PRO	0	-0.069	-0.040	14.695	0.029	0.029	0.000	0.000	0.000	0.000
28	A	334	THR	0	-0.059	-0.034	16.498	0.025	0.025	0.000	0.000	0.000	0.000
29	A	335	ARG	1	0.948	0.980	12.127	0.134	0.134	0.000	0.000	0.000	0.000
30	A	336	PRO	0	-0.025	0.000	15.010	0.027	0.027	0.000	0.000	0.000	0.000
31	A	337	PHE	0	0.065	-0.006	10.049	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	338	SER	0	-0.001	0.022	11.862	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	339	GLU	-1	-0.783	-0.899	8.599	-0.414	-0.414	0.000	0.000	0.000	0.000
34	A	340	ALA	0	0.060	0.008	8.572	0.095	0.095	0.000	0.000	0.000	0.000
35	A	341	SER	0	-0.071	-0.034	9.587	0.032	0.032	0.000	0.000	0.000	0.000
36	A	342	MET	0	-0.043	-0.007	6.223	0.028	0.028	0.000	0.000	0.000	0.000
39	A	345	LEU	0	-0.004	-0.008	6.886	-0.291	-0.291	0.000	0.000	0.000	0.000
46	A	352	ARG	1	0.903	0.941	6.638	1.768	1.768	0.000	0.000	0.000	0.000
48	A	354	LEU	0	-0.003	0.006	6.083	0.825	0.825	0.000	0.000	0.000	0.000
49	A	355	VAL	0	0.037	0.028	8.432	0.323	0.323	0.000	0.000	0.000	0.000
50	A	356	HIS	0	-0.058	-0.041	8.568	0.189	0.189	0.000	0.000	0.000	0.000
51	A	357	MET	0	-0.024	0.008	6.998	0.216	0.216	0.000	0.000	0.000	0.000
52	A	358	ILE	0	0.055	0.028	9.943	0.171	0.171	0.000	0.000	0.000	0.000
53	A	359	ASN	0	-0.042	-0.026	13.278	0.140	0.140	0.000	0.000	0.000	0.000
54	A	360	TRP	0	-0.023	-0.016	11.789	0.087	0.087	0.000	0.000	0.000	0.000
55	A	361	ALA	0	0.055	0.030	13.721	0.061	0.061	0.000	0.000	0.000	0.000
56	A	362	LYS	1	0.851	0.932	15.239	0.131	0.131	0.000	0.000	0.000	0.000
57	A	363	ARG	1	0.896	0.949	16.732	0.092	0.092	0.000	0.000	0.000	0.000
58	A	364	VAL	0	0.009	0.024	15.772	0.024	0.024	0.000	0.000	0.000	0.000
59	A	365	PRO	0	-0.042	-0.044	18.820	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	366	GLY	0	0.004	-0.012	22.334	0.016	0.016	0.000	0.000	0.000	0.000
61	A	367	PHE	0	0.024	0.033	17.796	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	368	VAL	0	-0.023	-0.021	21.582	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	369	ASP	-1	-0.933	-0.954	23.493	0.006	0.006	0.000	0.000	0.000	0.000
64	A	370	LEU	0	-0.031	-0.001	22.146	0.001	0.001	0.000	0.000	0.000	0.000
65	A	371	THR	0	-0.069	-0.040	25.692	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	372	LEU	0	-0.005	-0.019	23.924	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	373	HIS	0	-0.009	-0.010	22.627	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	374	ASP	-1	-0.804	-0.888	21.322	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	375	GLN	0	-0.089	-0.042	19.782	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	376	VAL	0	0.023	0.005	17.244	0.004	0.004	0.000	0.000	0.000	0.000
71	A	377	HIS	0	0.049	0.044	16.564	0.016	0.016	0.000	0.000	0.000	0.000
72	A	378	LEU	0	-0.029	-0.022	16.063	0.011	0.011	0.000	0.000	0.000	0.000
73	A	379	LEU	0	-0.065	-0.031	12.650	0.029	0.029	0.000	0.000	0.000	0.000
74	A	380	GLU	-1	-0.889	-0.964	12.357	-0.080	-0.080	0.000	0.000	0.000	0.000
75	A	381	CYS	0	-0.039	-0.016	11.565	0.016	0.016	0.000	0.000	0.000	0.000
76	A	382	ALA	0	0.009	0.003	11.062	0.026	0.026	0.000	0.000	0.000	0.000
80	A	386	ILE	0	-0.019	-0.013	6.685	0.406	0.406	0.000	0.000	0.000	0.000
84	A	390	GLY	0	0.024	0.004	5.569	-0.252	-0.252	0.000	0.000	0.000	0.000
87	A	393	TRP	0	-0.003	-0.005	7.228	-0.377	-0.377	0.000	0.000	0.000	0.000
89	A	395	SER	0	-0.021	-0.007	7.130	-0.234	-0.234	0.000	0.000	0.000	0.000
90	A	396	MET	0	-0.028	0.013	9.723	-0.186	-0.186	0.000	0.000	0.000	0.000
91	A	397	GLU	-1	-0.926	-0.958	12.729	0.700	0.700	0.000	0.000	0.000	0.000
92	A	398	HIS	0	-0.047	-0.022	12.785	-0.139	-0.139	0.000	0.000	0.000	0.000
93	A	399	PRO	0	0.002	-0.020	13.365	0.114	0.114	0.000	0.000	0.000	0.000
94	A	400	GLY	0	-0.065	-0.026	13.851	-0.058	-0.058	0.000	0.000	0.000	0.000
95	A	401	LYS	1	0.887	0.933	11.400	-0.744	-0.744	0.000	0.000	0.000	0.000
96	A	402	LEU	0	0.026	0.021	4.969	0.028	0.028	0.000	0.000	0.000	0.000
97	A	403	LEU	0	-0.020	-0.012	8.463	-0.117	-0.117	0.000	0.000	0.000	0.000
100	A	406	PRO	0	0.017	0.016	7.505	0.270	0.270	0.000	0.000	0.000	0.000
101	A	407	ASN	0	-0.016	-0.014	10.778	0.014	0.014	0.000	0.000	0.000	0.000
102	A	408	LEU	0	-0.011	-0.011	6.991	-0.102	-0.102	0.000	0.000	0.000	0.000
103	A	409	LEU	0	-0.036	-0.005	9.386	0.321	0.321	0.000	0.000	0.000	0.000
104	A	410	LEU	0	0.009	0.021	6.632	-0.213	-0.213	0.000	0.000	0.000	0.000
105	A	411	ASP	-1	-0.816	-0.926	10.199	0.688	0.688	0.000	0.000	0.000	0.000
106	A	412	ARG	1	0.924	0.948	10.356	-0.371	-0.371	0.000	0.000	0.000	0.000
107	A	413	ASN	0	-0.094	-0.052	11.062	-0.128	-0.128	0.000	0.000	0.000	0.000
108	A	414	GLN	0	0.053	0.006	10.717	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	415	GLY	0	0.071	0.045	8.141	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	416	LYS	1	0.835	0.904	8.566	-0.374	-0.374	0.000	0.000	0.000	0.000
111	A	417	CYS	0	-0.080	-0.012	9.960	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	418	VAL	0	-0.025	-0.010	5.018	0.003	0.003	0.000	0.000	0.000	0.000
113	A	419	GLU	-1	-0.895	-0.943	7.944	-0.722	-0.722	0.000	0.000	0.000	0.000
114	A	420	GLY	0	0.001	-0.010	6.570	-0.587	-0.587	0.000	0.000	0.000	0.000
117	A	423	GLU	-1	-0.846	-0.930	7.939	-0.315	-0.315	0.000	0.000	0.000	0.000
120	A	426	ASP	-1	-0.799	-0.880	6.724	0.588	0.588	0.000	0.000	0.000	0.000
121	A	427	MET	0	-0.062	-0.021	6.855	0.058	0.058	0.000	0.000	0.000	0.000
123	A	429	LEU	0	-0.029	-0.011	7.167	-0.078	-0.078	0.000	0.000	0.000	0.000
124	A	430	ALA	0	-0.026	-0.013	10.073	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	431	THR	0	0.004	-0.012	9.079	-0.157	-0.157	0.000	0.000	0.000	0.000
126	A	432	SER	0	-0.008	0.007	9.110	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	433	SER	0	-0.002	-0.015	10.910	-0.141	-0.141	0.000	0.000	0.000	0.000
128	A	434	ARG	1	0.928	0.969	13.996	-0.507	-0.507	0.000	0.000	0.000	0.000
129	A	435	PHE	0	0.077	0.009	10.454	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	436	ARG	1	0.919	0.967	13.903	-0.835	-0.835	0.000	0.000	0.000	0.000
131	A	437	MET	0	-0.078	-0.041	16.862	-0.083	-0.083	0.000	0.000	0.000	0.000
132	A	438	MET	0	-0.091	-0.023	18.231	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	439	ASN	0	-0.012	0.012	19.153	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	440	LEU	0	-0.016	-0.012	13.624	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	441	GLN	0	0.021	0.017	17.177	0.016	0.016	0.000	0.000	0.000	0.000
136	A	442	GLY	0	0.065	0.023	15.771	0.045	0.045	0.000	0.000	0.000	0.000
137	A	443	GLU	-1	-0.885	-0.970	16.498	0.301	0.301	0.000	0.000	0.000	0.000
138	A	444	GLU	-1	-0.762	-0.852	17.974	0.365	0.365	0.000	0.000	0.000	0.000
139	A	445	PHE	0	-0.014	-0.007	8.960	0.029	0.029	0.000	0.000	0.000	0.000
140	A	446	VAL	0	0.046	0.020	13.813	0.028	0.028	0.000	0.000	0.000	0.000
141	A	447	CYS	0	-0.034	-0.014	15.131	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	448	LEU	0	0.003	0.004	13.946	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	449	LYS	1	0.906	0.972	9.324	-0.511	-0.511	0.000	0.000	0.000	0.000
144	A	450	SER	0	0.019	-0.001	12.637	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	451	ILE	0	-0.054	-0.028	15.787	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	452	ILE	0	-0.010	-0.010	10.614	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	453	LEU	0	0.001	0.008	14.007	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	454	LEU	0	-0.019	-0.019	14.830	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	455	ASN	0	-0.052	-0.030	17.231	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	456	SER	0	-0.023	-0.007	12.848	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	457	GLY	0	0.043	0.002	15.958	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	458	VAL	0	0.020	0.039	18.009	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	459	TYR	0	-0.069	-0.045	20.619	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	460	THR	0	-0.007	-0.016	18.929	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	461	PHE	0	0.050	0.040	21.485	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	462	LEU	0	0.010	-0.005	23.191	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	463	SER	0	-0.046	-0.021	24.858	0.005	0.005	0.000	0.000	0.000	0.000
158	A	464	SER	0	0.031	0.057	26.926	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	465	THR	0	-0.011	-0.039	29.746	0.001	0.001	0.000	0.000	0.000	0.000
160	A	466	LEU	0	0.006	0.011	31.954	0.002	0.002	0.000	0.000	0.000	0.000
161	A	467	LYS	1	1.051	1.037	30.578	0.033	0.033	0.000	0.000	0.000	0.000
162	A	468	SER	0	0.041	0.014	27.740	0.001	0.001	0.000	0.000	0.000	0.000
163	A	469	LEU	0	-0.048	-0.026	29.013	0.006	0.006	0.000	0.000	0.000	0.000
164	A	470	GLU	-1	-0.876	-0.930	31.015	0.003	0.003	0.000	0.000	0.000	0.000
165	A	471	GLU	-1	-0.795	-0.922	26.286	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	472	LYS	1	0.836	0.902	25.504	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	473	ASP	-1	-0.886	-0.940	27.016	0.041	0.041	0.000	0.000	0.000	0.000
168	A	474	HIS	0	-0.083	-0.030	26.093	0.011	0.011	0.000	0.000	0.000	0.000
169	A	475	ILE	0	0.068	0.030	21.752	0.010	0.010	0.000	0.000	0.000	0.000
170	A	476	HIS	0	-0.031	-0.026	24.459	0.008	0.008	0.000	0.000	0.000	0.000
171	A	477	ARG	1	0.946	0.979	26.304	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	478	VAL	0	-0.028	-0.017	22.850	0.006	0.006	0.000	0.000	0.000	0.000
173	A	479	LEU	0	-0.010	-0.003	19.978	0.018	0.018	0.000	0.000	0.000	0.000
174	A	480	ASP	-1	-0.888	-0.930	23.582	0.115	0.115	0.000	0.000	0.000	0.000
175	A	481	LYS	1	0.902	0.961	25.868	-0.094	-0.094	0.000	0.000	0.000	0.000
176	A	482	ILE	0	0.008	-0.003	19.688	0.008	0.008	0.000	0.000	0.000	0.000
177	A	483	THR	0	0.004	-0.001	23.153	0.023	0.023	0.000	0.000	0.000	0.000
178	A	484	ASP	-1	-0.917	-0.958	24.402	0.124	0.124	0.000	0.000	0.000	0.000
179	A	485	THR	0	-0.114	-0.068	23.275	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	486	LEU	0	0.011	-0.002	19.635	0.008	0.008	0.000	0.000	0.000	0.000
181	A	487	ILE	0	0.009	0.009	23.539	0.005	0.005	0.000	0.000	0.000	0.000
182	A	488	HIS	0	-0.065	-0.029	26.906	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	489	LEU	0	0.019	0.000	21.741	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	490	MET	0	-0.027	-0.005	22.699	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	491	ALA	0	-0.017	-0.003	26.708	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	492	LYS	1	0.989	1.003	28.290	-0.149	-0.149	0.000	0.000	0.000	0.000
187	A	493	ALA	0	-0.039	-0.006	26.702	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	494	GLY	0	-0.038	-0.022	28.848	0.000	0.000	0.000	0.000	0.000	0.000
189	A	495	LEU	0	0.005	0.013	26.038	0.002	0.002	0.000	0.000	0.000	0.000
190	A	496	THR	0	-0.035	-0.021	30.739	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	497	LEU	0	0.072	0.021	31.764	0.008	0.008	0.000	0.000	0.000	0.000
192	A	498	GLN	0	-0.001	-0.008	32.074	0.004	0.004	0.000	0.000	0.000	0.000
193	A	499	GLN	0	0.050	0.020	29.210	0.006	0.006	0.000	0.000	0.000	0.000
194	A	500	GLN	0	-0.011	-0.005	27.691	0.012	0.012	0.000	0.000	0.000	0.000
195	A	501	HIS	0	0.052	0.016	26.838	0.013	0.013	0.000	0.000	0.000	0.000
196	A	502	GLN	0	-0.056	-0.019	26.958	0.014	0.014	0.000	0.000	0.000	0.000
197	A	503	ARG	1	0.776	0.851	20.191	-0.341	-0.341	0.000	0.000	0.000	0.000
198	A	504	LEU	0	0.040	0.021	22.253	0.027	0.027	0.000	0.000	0.000	0.000
199	A	505	ALA	0	0.033	0.017	21.868	0.021	0.021	0.000	0.000	0.000	0.000
200	A	506	GLN	0	-0.069	-0.048	21.086	0.033	0.033	0.000	0.000	0.000	0.000
201	A	507	LEU	0	-0.028	-0.005	17.210	0.037	0.037	0.000	0.000	0.000	0.000
202	A	508	LEU	0	0.041	0.011	17.045	0.047	0.047	0.000	0.000	0.000	0.000
203	A	509	LEU	0	-0.010	-0.013	17.729	0.001	0.001	0.000	0.000	0.000	0.000
204	A	510	ILE	0	-0.057	-0.019	12.687	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	511	LEU	0	0.050	0.020	13.134	0.053	0.053	0.000	0.000	0.000	0.000
206	A	512	SER	0	-0.009	0.017	13.148	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	513	HIS	0	-0.010	-0.014	12.252	-0.080	-0.080	0.000	0.000	0.000	0.000
208	A	514	ILE	0	0.021	0.016	8.035	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	515	ARG	1	0.982	1.002	8.992	-0.173	-0.173	0.000	0.000	0.000	0.000
210	A	516	HIS	0	-0.082	-0.041	9.985	-0.146	-0.146	0.000	0.000	0.000	0.000
211	A	517	MET	0	0.004	-0.023	6.281	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	518	SER	0	0.034	0.029	5.579	-0.288	-0.288	0.000	0.000	0.000	0.000
213	A	519	ASN	0	0.034	0.018	6.195	-0.320	-0.320	0.000	0.000	0.000	0.000
214	A	520	LYS	1	0.886	0.942	6.541	0.316	0.316	0.000	0.000	0.000	0.000
221	A	527	SER	0	-0.052	-0.027	5.818	0.238	0.238	0.000	0.000	0.000	0.000
223	A	529	LYS	1	1.007	0.995	6.057	0.348	0.348	0.000	0.000	0.000	0.000
224	A	530	CYS	0	-0.079	-0.031	8.288	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	531	LYS	1	0.878	0.945	9.366	0.617	0.617	0.000	0.000	0.000	0.000
226	A	532	ASN	0	-0.062	-0.007	11.052	0.038	0.038	0.000	0.000	0.000	0.000
227	A	533	VAL	0	0.009	0.008	8.127	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	534	VAL	0	-0.057	-0.027	5.517	0.093	0.093	0.000	0.000	0.000	0.000
229	A	535	PRO	0	-0.008	-0.012	7.437	-0.112	-0.112	0.000	0.000	0.000	0.000
230	A	536	LEU	0	-0.006	-0.005	9.444	0.049	0.049	0.000	0.000	0.000	0.000
231	A	537	TYR	0	-0.051	-0.006	7.652	-0.088	-0.088	0.000	0.000	0.000	0.000
232	A	538	ASP	-1	-0.818	-0.917	10.701	-0.230	-0.230	0.000	0.000	0.000	0.000
233	A	539	LEU	0	0.002	0.017	11.189	0.038	0.038	0.000	0.000	0.000	0.000
235	A	541	LEU	0	-0.047	-0.032	8.084	0.153	0.153	0.000	0.000	0.000	0.000
236	A	542	GLU	-1	-0.926	-0.934	9.804	-0.235	-0.235	0.000	0.000	0.000	0.000
237	A	543	MET	0	-0.009	-0.032	8.527	0.041	0.041	0.000	0.000	0.000	0.000
238	A	544	LEU	0	-0.072	-0.054	6.131	0.044	0.044	0.000	0.000	0.000	0.000
239	A	545	ASP	-1	-0.945	-0.972	8.374	-0.178	-0.178	0.000	0.000	0.000	0.000
240	A	546	ALA	0	-0.080	-0.018	12.029	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	547	HIS	-1	-1.006	-0.999	10.023	-0.174	-0.174	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #243(A:600:EST)