FMO DATABASE

FMODB ID: 8XR8X

Calculation Name: 1X7R-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: genistein

ligand 3-letter code: GEN

PDB ID: 1X7R

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2017-02-24

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	BioStationViewer:StructureComplemation (agonist templeate: 1A52)
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	238
LigandResidueName	GEN
LigandFragmentNumber	237
LigandCharge	GEN=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3155575.520233
FMO2-HF: Nuclear repulsion	3057140.588668
FMO2-HF: Total energy	-98434.931565
FMO2-MP2: Total energy	-98712.540025

3D Structure

Snapshot

Ligand structure

GEN

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.
-135.776	-134.875	108.833	-49.083	-60.655	0.126

Interactive mode: IFIE and PIEDA for fragment #237(A:201:GEN)

Summations of interaction energy for fragment #237(A:201:GEN)

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.
-135.776	-134.875	108.833	-49.083	-60.655	-0.126

Interaction energy analysis for fragmet #237(A:201:GEN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.126 / q_NPA : ******

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].	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	309	SER	1	0.860	29.882	-0.039	-0.039	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.105	24.877	0.004	0.004	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.013	28.819	0.013	0.013	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.087	26.506	-0.002	-0.002	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.854	25.302	0.163	0.163	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.023	25.348	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.008	21.990	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.037	20.287	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.060	20.249	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.036	20.881	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.020	16.624	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.045	16.203	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.973	16.550	-0.144	-0.144	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.048	16.056	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.811	11.180	0.217	0.217	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.026	8.443	-0.100	-0.100	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.008	10.611	0.131	0.131	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.005	8.646	-0.302	-0.302	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.028	6.560	0.106	0.106	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.003	7.695	0.084	0.084	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.008	7.179	-0.341	-0.341	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.826	8.276	-1.515	-1.515	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.058	10.966	0.149	0.149	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.801	12.440	-0.298	-0.298	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.035	16.095	0.051	0.051	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.070	17.925	0.065	0.065	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.914	14.198	0.467	0.467	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.017	17.129	0.042	0.042	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.006	12.065	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	338	SER	0	0.017	13.388	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.801	8.236	-0.696	-0.696	0.000	0.000	0.000	0.000
32	A	340	ALA	0	0.057	8.508	0.014	0.014	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.069	9.392	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	342	MET	0	-0.042	7.109	-0.114	-0.114	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.053	2.241	-2.372	-2.125	4.095	-1.099	-3.244	0.012
36	A	344	GLY	0	0.008	5.386	-0.468	-0.468	0.000	0.000	0.000	0.000
37	A	345	LEU	0	-0.015	7.061	-0.570	-0.570	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.018	2.915	-5.343	-1.301	1.916	-1.193	-4.765	0.012
39	A	347	THR	0	0.003	2.583	-11.263	-7.245	1.073	-1.848	-3.242	-0.023
40	A	348	ASN	0	-0.008	4.195	-0.864	-0.635	0.000	-0.015	-0.214	0.000
41	A	349	LEU	0	-0.020	2.231	-0.537	1.008	1.177	-0.626	-2.096	0.001
42	A	350	ALA	0	0.012	2.078	-2.533	-1.151	2.322	-1.223	-2.481	-0.001
43	A	351	ASP	-1	-0.854	4.019	-0.913	-0.559	0.030	-0.128	-0.257	0.000
44	A	352	ARG	1	0.903	6.928	3.313	3.313	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.771	1.522	-43.690	-52.914	30.646	-15.174	-6.247	-0.132
46	A	354	LEU	0	0.013	5.985	1.253	1.253	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.005	8.399	0.620	0.620	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.025	8.604	0.582	0.582	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.018	6.978	0.448	0.448	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.050	9.795	0.348	0.348	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.053	13.154	0.237	0.237	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.033	11.589	0.129	0.129	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.064	13.469	0.116	0.116	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.884	15.112	0.596	0.596	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.866	16.837	0.400	0.400	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.037	15.547	0.053	0.053	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.093	18.474	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.044	22.193	0.029	0.029	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.024	17.554	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.042	21.179	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.907	23.258	-0.057	-0.057	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.029	21.622	0.008	0.008	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.085	25.491	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.019	22.066	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.032	22.615	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.774	22.396	-0.098	-0.098	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.106	19.662	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.012	17.957	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.052	17.303	0.022	0.022	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.029	16.860	0.029	0.029	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.022	12.599	0.056	0.056	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.904	12.918	-0.358	-0.358	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.052	13.181	0.056	0.056	0.000	0.000	0.000	0.000
74	A	382	ALA	0	-0.041	11.554	0.148	0.148	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.063	4.641	-0.066	0.185	-0.001	-0.004	-0.247	0.000
76	A	384	LEU	0	0.019	3.674	-0.799	0.187	0.038	-0.192	-0.832	0.001
77	A	385	GLU	-1	-0.831	5.100	1.644	1.771	-0.001	-0.001	-0.126	0.000
78	A	386	ILE	0	-0.011	6.755	0.367	0.367	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.006	2.537	-2.273	-0.241	3.509	-1.380	-4.161	0.007
80	A	388	MET	0	-0.035	2.550	-1.586	1.163	1.718	-1.349	-3.118	-0.017
81	A	389	ILE	0	0.002	3.563	0.629	0.689	0.003	0.095	-0.159	0.000
82	A	390	GLY	0	0.032	5.222	-0.266	-0.266	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.013	2.481	-2.844	-0.546	1.029	-0.845	-2.482	0.008
84	A	392	VAL	0	-0.027	4.450	-1.123	-0.991	0.000	-0.020	-0.113	0.000
85	A	393	TRP	0	0.025	7.533	-0.441	-0.441	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.824	2.047	-12.173	-11.918	3.923	-1.733	-2.444	0.023
87	A	395	SER	0	-0.052	7.502	-0.284	-0.284	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.025	10.181	-0.199	-0.199	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.926	13.028	0.757	0.757	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.043	12.778	-0.163	-0.163	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.000	14.161	0.221	0.221	0.000	0.000	0.000	0.000
92	A	400	VAL	0	-0.055	14.329	-0.080	-0.080	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.872	12.423	-1.136	-1.136	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.029	6.005	0.091	0.091	0.000	0.000	0.000	0.000
95	A	403	LEU	0	-0.020	8.443	-0.317	-0.317	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.022	2.925	-5.762	-1.340	1.363	-1.553	-4.232	0.024
97	A	405	ALA	0	0.057	4.594	-1.823	-1.688	-0.001	-0.009	-0.125	0.000
98	A	406	PRO	0	-0.006	7.293	0.476	0.476	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.022	10.159	0.042	0.042	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.026	6.122	-0.095	-0.095	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.030	8.848	0.494	0.494	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.027	7.550	-0.281	-0.281	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.805	11.036	1.519	1.519	0.000	0.000	0.000	0.000
104	A	412	ARG	1	1.005	10.428	-1.056	-1.056	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.068	10.710	0.004	0.004	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.021	10.125	-0.199	-0.199	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.088	7.820	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.864	8.261	-1.106	-1.106	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.109	10.044	-0.253	-0.253	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.012	4.868	-0.142	-0.142	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.911	7.784	-0.620	-0.620	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.028	6.386	-0.938	-0.938	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.040	2.860	-1.888	-0.178	1.058	-0.687	-2.080	0.010
114	A	422	VAL	0	-0.039	5.245	1.725	1.765	-0.001	0.000	-0.039	0.000
115	A	423	GLU	-1	-0.826	7.686	0.932	0.932	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.042	2.361	-0.888	-0.911	3.826	-0.913	-2.891	0.012
117	A	425	PHE	0	-0.001	3.467	-0.428	0.410	0.010	-0.197	-0.651	0.001
118	A	426	ASP	-1	-0.845	6.410	1.420	1.420	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.060	7.367	-0.293	-0.293	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.056	3.365	-1.011	-0.405	0.014	-0.107	-0.513	0.000
121	A	429	LEU	0	-0.010	7.972	-0.523	-0.523	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.047	10.777	-0.376	-0.376	0.000	0.000	0.000	0.000
123	A	431	THR	0	0.012	10.282	-0.353	-0.353	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.007	10.251	-0.306	-0.306	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.045	11.859	-0.307	-0.307	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.926	14.925	-1.059	-1.059	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.056	10.433	-0.169	-0.169	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.926	14.651	-1.452	-1.452	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.088	17.005	-0.144	-0.144	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.058	18.229	-0.058	-0.058	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.006	19.250	-0.116	-0.116	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.038	13.522	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.019	17.155	0.000	0.000	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.066	15.418	0.056	0.056	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.892	16.234	0.373	0.373	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.765	17.661	0.551	0.551	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.008	8.738	0.040	0.040	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.041	13.282	0.040	0.040	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.043	14.750	-0.081	-0.081	0.000	0.000	0.000	0.000
140	A	448	LEU	0	0.005	13.438	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.828	9.017	-0.378	-0.378	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.020	12.065	-0.105	-0.105	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.010	15.198	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.031	9.894	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.021	13.408	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.006	14.293	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.007	17.094	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.073	13.937	0.023	0.023	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.085	16.367	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.050	18.473	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.107	18.634	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.050	20.614	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.056	21.298	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.018	24.751	0.012	0.012	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.019	28.074	0.014	0.014	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.042	30.809	0.004	0.004	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.042	32.142	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.020	33.190	0.005	0.005	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.048	30.912	0.099	0.099	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.010	28.538	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.022	28.934	0.010	0.010	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.893	30.633	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.800	26.456	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.883	25.843	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.926	26.677	0.072	0.072	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.103	26.177	0.026	0.026	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.020	21.623	0.013	0.013	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.015	23.900	0.038	0.038	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.977	25.787	-0.049	-0.049	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.044	22.524	0.012	0.012	0.000	0.000	0.000	0.000
171	A	479	LEU	0	0.006	19.403	0.025	0.025	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.883	23.001	0.197	0.197	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.867	25.481	-0.097	-0.097	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.018	19.093	0.012	0.012	0.000	0.000	0.000	0.000
175	A	483	THR	0	0.018	22.601	0.046	0.046	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.917	24.008	0.191	0.191	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.085	22.696	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.016	18.876	0.012	0.012	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.013	23.001	0.013	0.013	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.023	26.436	0.009	0.009	0.000	0.000	0.000	0.000
181	A	489	LEU	0	0.011	21.393	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.019	23.308	0.012	0.012	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.014	26.196	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.908	26.077	-0.225	-0.225	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.046	26.203	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.016	28.305	0.008	0.008	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.033	25.827	0.001	0.001	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.032	30.365	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.056	31.292	0.013	0.013	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.013	31.340	0.010	0.010	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.048	28.739	0.007	0.007	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.006	27.066	0.027	0.027	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.030	26.212	0.034	0.034	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.035	26.275	0.038	0.038	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.778	20.242	-0.546	-0.546	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.043	21.649	0.056	0.056	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.015	21.465	0.032	0.032	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.038	20.714	0.056	0.056	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.007	16.673	0.088	0.088	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.038	16.654	0.085	0.085	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.031	17.862	0.022	0.022	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.029	13.119	0.049	0.049	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.014	12.864	0.173	0.173	0.000	0.000	0.000	0.000
204	A	512	SER	0	0.014	13.683	0.033	0.033	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.034	13.390	0.074	0.074	0.000	0.000	0.000	0.000
206	A	514	ILE	0	-0.004	8.256	0.207	0.207	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.914	9.520	-0.443	-0.443	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.033	11.544	-0.093	-0.093	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.002	7.059	0.063	0.063	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.074	6.763	0.453	0.453	0.000	0.000	0.000	0.000
211	A	519	ASN	0	-0.014	8.025	-0.266	-0.266	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.820	7.578	-0.680	-0.680	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.024	3.811	-1.071	-0.736	0.009	-0.101	-0.243	0.000
214	A	522	MET	0	0.022	4.199	-2.132	-1.619	0.010	-0.081	-0.442	0.000
215	A	523	GLU	-1	-0.894	6.307	-0.491	-0.491	0.000	0.000	0.000	0.000
216	A	524	HIS	0	0.003	1.544	-30.051	-51.527	44.104	-16.472	-6.156	-0.078
217	A	525	LEU	0	0.071	1.982	-2.773	-0.690	3.734	-1.431	-4.385	0.002
218	A	526	TYR	0	-0.055	3.380	-0.194	-0.446	0.130	0.600	-0.479	0.003
219	A	527	SER	0	-0.068	5.110	0.180	0.180	0.000	0.000	0.000	0.000
220	A	528	MET	0	0.022	3.389	0.093	0.581	0.016	-0.121	-0.383	0.000
221	A	529	LYS	1	0.967	6.159	0.849	0.849	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.083	8.078	0.066	0.066	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.869	8.608	0.880	0.880	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.070	10.812	0.040	0.040	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.014	7.964	0.030	0.030	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.022	5.109	0.063	0.063	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.037	7.551	0.046	0.046	0.000	0.000	0.000	0.000
228	A	536	LEU	0	-0.003	9.530	-0.078	-0.078	0.000	0.000	0.000	0.000
229	A	537	TYR	0	-0.030	7.711	0.024	0.024	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.848	10.645	-0.990	-0.990	0.000	0.000	0.000	0.000
231	A	539	LEU	0	0.032	10.645	0.093	0.093	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.017	4.719	-0.190	-0.017	-0.001	-0.006	-0.166	0.000
233	A	541	LEU	0	-0.109	8.385	0.285	0.285	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.976	10.418	-0.651	-0.651	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.062	9.056	0.132	0.132	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.859	6.603	-0.291	-0.291	0.000	0.000	0.000	0.000
238	A	7	HOH	0	-0.019	2.241	-1.237	-1.411	3.085	-1.270	-1.642	0.009

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Interactive mode: IFIE and PIEDA for fragment #237(A:201:GEN)