FMO DATABASE

FMODB ID: 5P4NP

Calculation Name: 1ERE-D-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 1ERE

Chain ID: D

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
LigandCharge	EST=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3151388.208186
FMO2-HF: Nuclear repulsion	3053174.845449
FMO2-HF: Total energy	-98213.362736
FMO2-MP2: Total energy	-98490.505804

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.
-127.936	-141.441	151.973	-80.080	-58.392	0.192

Interactive mode: IFIE and PIEDA for fragment #237(D:600:EST)

Summations of interaction energy for fragment #237(D: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.
-127.936	-141.441	151.973	-80.08	-58.392	-0.192

Interaction energy analysis for fragmet #237(D:600:EST)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.191 / 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

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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	D	309	SER	1	0.873	30.064	-0.083	-0.083	0.000	0.000	0.000	0.000
2	D	310	LEU	0	0.085	25.565	-0.003	-0.003	0.000	0.000	0.000	0.000
3	D	311	THR	0	0.038	29.460	0.004	0.004	0.000	0.000	0.000	0.000
4	D	312	ALA	0	0.039	27.032	0.005	0.005	0.000	0.000	0.000	0.000
5	D	313	ASP	-1	-0.778	26.022	0.165	0.165	0.000	0.000	0.000	0.000
6	D	314	GLN	0	0.035	26.024	0.004	0.004	0.000	0.000	0.000	0.000
7	D	315	MET	0	-0.040	21.431	-0.005	-0.005	0.000	0.000	0.000	0.000
8	D	316	VAL	0	0.063	21.189	0.011	0.011	0.000	0.000	0.000	0.000
9	D	317	SER	0	0.018	20.807	0.018	0.018	0.000	0.000	0.000	0.000
10	D	318	ALA	0	-0.003	21.071	0.003	0.003	0.000	0.000	0.000	0.000
11	D	319	LEU	0	-0.042	17.462	-0.004	-0.004	0.000	0.000	0.000	0.000
12	D	320	LEU	0	-0.021	16.763	0.024	0.024	0.000	0.000	0.000	0.000
13	D	321	ASP	-1	-0.903	17.149	0.165	0.165	0.000	0.000	0.000	0.000
14	D	322	ALA	0	-0.164	16.030	-0.020	-0.020	0.000	0.000	0.000	0.000
15	D	323	GLU	-1	-0.885	11.543	0.669	0.669	0.000	0.000	0.000	0.000
16	D	324	PRO	0	-0.019	8.797	-0.075	-0.075	0.000	0.000	0.000	0.000
17	D	325	PRO	0	-0.014	10.371	0.091	0.091	0.000	0.000	0.000	0.000
18	D	326	ILE	0	0.007	8.001	-0.032	-0.032	0.000	0.000	0.000	0.000
19	D	327	LEU	0	-0.033	6.495	-0.017	-0.017	0.000	0.000	0.000	0.000
20	D	328	TYR	0	0.018	8.185	0.267	0.267	0.000	0.000	0.000	0.000
21	D	329	SER	0	0.015	7.728	-0.305	-0.305	0.000	0.000	0.000	0.000
22	D	330	GLU	-1	-0.894	8.867	-0.526	-0.526	0.000	0.000	0.000	0.000
23	D	331	TYR	0	-0.064	11.054	0.057	0.057	0.000	0.000	0.000	0.000
24	D	332	ASP	-1	-0.784	12.663	-0.027	-0.027	0.000	0.000	0.000	0.000
25	D	333	PRO	0	-0.035	16.043	-0.002	-0.002	0.000	0.000	0.000	0.000
26	D	334	THR	0	-0.077	17.263	0.014	0.014	0.000	0.000	0.000	0.000
27	D	335	ARG	1	0.933	14.222	0.209	0.209	0.000	0.000	0.000	0.000
28	D	336	PRO	0	0.013	15.414	0.011	0.011	0.000	0.000	0.000	0.000
29	D	337	PHE	0	0.030	10.359	-0.027	-0.027	0.000	0.000	0.000	0.000
30	D	338	SER	0	0.011	11.891	-0.010	-0.010	0.000	0.000	0.000	0.000
31	D	339	GLU	-1	-0.734	8.632	-0.673	-0.673	0.000	0.000	0.000	0.000
32	D	340	ALA	0	0.032	8.617	0.027	0.027	0.000	0.000	0.000	0.000
33	D	341	SER	0	-0.096	9.645	0.004	0.004	0.000	0.000	0.000	0.000
34	D	342	MET	0	-0.003	6.209	0.034	0.034	0.000	0.000	0.000	0.000
35	D	343	MET	0	0.032	2.873	-4.018	-1.566	0.465	-0.900	-2.016	0.009
36	D	344	GLY	0	0.026	5.204	-0.125	-0.125	0.000	0.000	0.000	0.000
37	D	345	LEU	0	0.001	6.933	-0.280	-0.280	0.000	0.000	0.000	0.000
38	D	346	LEU	0	-0.012	2.547	-3.320	-0.580	0.833	-0.568	-3.005	0.001
39	D	347	THR	0	0.039	2.583	-7.592	-3.937	1.175	-1.684	-3.146	-0.022
40	D	348	ASN	0	-0.026	3.937	-0.339	-0.173	0.002	-0.009	-0.159	0.000
41	D	349	LEU	0	-0.047	2.837	-0.778	0.611	0.185	-0.344	-1.231	0.002
42	D	350	ALA	0	0.022	2.500	-2.899	-0.700	1.177	-0.942	-2.435	0.000
43	D	351	ASP	-1	-0.873	3.506	0.038	0.193	0.051	0.061	-0.267	0.001
44	D	352	ARG	1	0.923	6.469	1.480	1.480	0.000	0.000	0.000	0.000
45	D	353	GLU	-1	-0.733	1.217	-47.354	-88.074	97.346	-55.884	-0.743	-0.172
46	D	354	LEU	0	0.024	5.853	0.686	0.686	0.000	0.000	0.000	0.000
47	D	355	VAL	0	0.021	8.205	0.261	0.261	0.000	0.000	0.000	0.000
48	D	356	HIS	0	-0.052	8.419	0.234	0.234	0.000	0.000	0.000	0.000
49	D	357	MET	0	-0.022	6.908	0.121	0.121	0.000	0.000	0.000	0.000
50	D	358	ILE	0	0.065	9.854	0.104	0.104	0.000	0.000	0.000	0.000
51	D	359	ASN	0	-0.052	13.220	0.074	0.074	0.000	0.000	0.000	0.000
52	D	360	TRP	0	-0.029	11.800	0.056	0.056	0.000	0.000	0.000	0.000
53	D	361	ALA	0	0.045	13.669	0.027	0.027	0.000	0.000	0.000	0.000
54	D	362	LYS	1	0.857	15.226	0.022	0.022	0.000	0.000	0.000	0.000
55	D	363	ARG	1	0.893	16.748	-0.084	-0.084	0.000	0.000	0.000	0.000
56	D	364	VAL	0	0.005	15.935	0.016	0.016	0.000	0.000	0.000	0.000
57	D	365	PRO	0	-0.034	18.852	-0.022	-0.022	0.000	0.000	0.000	0.000
58	D	366	GLY	0	0.013	22.444	0.011	0.011	0.000	0.000	0.000	0.000
59	D	367	PHE	0	0.022	17.752	-0.011	-0.011	0.000	0.000	0.000	0.000
60	D	368	VAL	0	-0.016	21.564	-0.016	-0.016	0.000	0.000	0.000	0.000
61	D	369	ASP	-1	-0.921	23.448	0.046	0.046	0.000	0.000	0.000	0.000
62	D	370	LEU	0	-0.026	22.125	-0.002	-0.002	0.000	0.000	0.000	0.000
63	D	371	THR	0	-0.069	25.599	-0.010	-0.010	0.000	0.000	0.000	0.000
64	D	372	LEU	0	-0.005	23.830	0.000	0.000	0.000	0.000	0.000	0.000
65	D	373	HIS	0	-0.006	22.572	-0.006	-0.006	0.000	0.000	0.000	0.000
66	D	374	ASP	-1	-0.784	21.282	-0.008	-0.008	0.000	0.000	0.000	0.000
67	D	375	GLN	0	-0.100	19.712	0.001	0.001	0.000	0.000	0.000	0.000
68	D	376	VAL	0	0.024	17.197	0.007	0.007	0.000	0.000	0.000	0.000
69	D	377	HIS	0	0.036	16.488	-0.010	-0.010	0.000	0.000	0.000	0.000
70	D	378	LEU	0	-0.051	16.055	0.004	0.004	0.000	0.000	0.000	0.000
71	D	379	LEU	0	-0.045	12.535	0.028	0.028	0.000	0.000	0.000	0.000
72	D	380	GLU	-1	-0.882	12.281	-0.080	-0.080	0.000	0.000	0.000	0.000
73	D	381	CYS	0	-0.088	11.534	-0.008	-0.008	0.000	0.000	0.000	0.000
74	D	382	ALA	0	0.005	11.267	-0.005	-0.005	0.000	0.000	0.000	0.000
75	D	383	TRP	0	0.039	3.932	-0.401	0.055	0.002	-0.037	-0.421	0.000
76	D	384	LEU	0	0.043	2.372	-2.017	-0.035	1.060	-0.446	-2.596	-0.003
77	D	385	GLU	-1	-0.847	4.965	0.352	0.479	-0.001	-0.002	-0.124	0.000
78	D	386	ILE	0	-0.032	6.810	0.276	0.276	0.000	0.000	0.000	0.000
79	D	387	LEU	0	-0.011	2.514	-3.526	-0.071	2.232	-1.507	-4.180	0.005
80	D	388	MET	0	-0.060	2.170	-2.760	0.810	2.151	-1.345	-4.376	-0.009
81	D	389	ILE	0	-0.014	3.827	0.145	0.323	0.005	0.021	-0.204	0.000
82	D	390	GLY	0	0.029	5.578	-0.192	-0.192	0.000	0.000	0.000	0.000
83	D	391	LEU	0	-0.007	2.150	-1.997	-1.287	3.468	-0.910	-3.269	0.000
84	D	392	VAL	0	-0.006	4.395	-0.897	-0.762	0.000	-0.026	-0.109	0.000
85	D	393	TRP	0	-0.020	7.373	-0.294	-0.294	0.000	0.000	0.000	0.000
86	D	394	ARG	1	0.833	2.155	-11.760	-10.245	2.332	-1.566	-2.280	0.017
87	D	395	SER	0	-0.034	7.359	-0.225	-0.225	0.000	0.000	0.000	0.000
88	D	396	MET	0	0.006	9.858	-0.168	-0.168	0.000	0.000	0.000	0.000
89	D	397	GLU	-1	-0.946	12.874	0.653	0.653	0.000	0.000	0.000	0.000
90	D	398	HIS	0	0.004	12.621	-0.041	-0.041	0.000	0.000	0.000	0.000
91	D	399	PRO	0	0.011	13.144	0.067	0.067	0.000	0.000	0.000	0.000
92	D	400	GLY	0	-0.065	13.779	-0.040	-0.040	0.000	0.000	0.000	0.000
93	D	401	LYS	1	0.871	11.420	-0.587	-0.587	0.000	0.000	0.000	0.000
94	D	402	LEU	0	0.039	5.085	0.019	0.019	0.000	0.000	0.000	0.000
95	D	403	LEU	0	-0.021	8.149	-0.118	-0.118	0.000	0.000	0.000	0.000
96	D	404	PHE	0	0.017	2.550	-5.448	-1.234	2.345	-1.297	-5.262	0.015
97	D	405	ALA	0	0.041	4.999	-0.247	-0.192	-0.001	-0.007	-0.048	0.000
98	D	406	PRO	0	0.019	7.600	0.072	0.072	0.000	0.000	0.000	0.000
99	D	407	ASN	0	0.007	10.876	0.007	0.007	0.000	0.000	0.000	0.000
100	D	408	LEU	0	-0.019	6.831	-0.148	-0.148	0.000	0.000	0.000	0.000
101	D	409	LEU	0	-0.024	9.393	0.308	0.308	0.000	0.000	0.000	0.000
102	D	410	LEU	0	-0.015	6.712	-0.216	-0.216	0.000	0.000	0.000	0.000
103	D	411	ASP	-1	-0.805	10.238	0.480	0.480	0.000	0.000	0.000	0.000
104	D	412	ARG	1	0.880	10.400	-0.213	-0.213	0.000	0.000	0.000	0.000
105	D	413	ASN	0	-0.081	11.020	-0.128	-0.128	0.000	0.000	0.000	0.000
106	D	414	GLN	0	0.043	10.640	-0.023	-0.023	0.000	0.000	0.000	0.000
107	D	415	GLY	0	0.057	7.697	-0.050	-0.050	0.000	0.000	0.000	0.000
108	D	416	LYS	1	0.857	8.265	-0.212	-0.212	0.000	0.000	0.000	0.000
109	D	417	CYS	0	-0.082	10.062	-0.032	-0.032	0.000	0.000	0.000	0.000
110	D	418	VAL	0	-0.004	5.027	0.000	0.000	0.000	0.000	0.000	0.000
111	D	419	GLU	-1	-0.838	7.820	-0.796	-0.796	0.000	0.000	0.000	0.000
112	D	420	GLY	0	0.009	6.668	-0.595	-0.595	0.000	0.000	0.000	0.000
113	D	421	MET	0	-0.007	3.035	-1.800	-0.607	1.178	-0.464	-1.908	-0.001
114	D	422	VAL	0	-0.030	5.064	0.485	0.559	-0.001	0.000	-0.072	0.000
115	D	423	GLU	-1	-0.831	8.173	-0.408	-0.408	0.000	0.000	0.000	0.000
116	D	424	ILE	0	0.021	2.089	-0.912	-0.388	2.354	-0.531	-2.347	0.002
117	D	425	PHE	0	0.026	3.866	-0.100	0.411	0.002	-0.048	-0.464	0.000
118	D	426	ASP	-1	-0.797	6.904	0.334	0.334	0.000	0.000	0.000	0.000
119	D	427	MET	0	-0.058	6.846	0.050	0.050	0.000	0.000	0.000	0.000
120	D	428	LEU	0	0.058	2.645	-0.960	0.003	0.305	-0.188	-1.080	0.000
121	D	429	LEU	0	-0.010	7.183	-0.018	-0.018	0.000	0.000	0.000	0.000
122	D	430	ALA	0	-0.020	10.001	-0.043	-0.043	0.000	0.000	0.000	0.000
123	D	431	THR	0	-0.012	9.253	-0.095	-0.095	0.000	0.000	0.000	0.000
124	D	432	SER	0	-0.015	9.049	-0.079	-0.079	0.000	0.000	0.000	0.000
125	D	433	SER	0	-0.034	10.938	-0.079	-0.079	0.000	0.000	0.000	0.000
126	D	434	ARG	1	0.938	14.237	-0.372	-0.372	0.000	0.000	0.000	0.000
127	D	435	PHE	0	0.077	10.490	-0.072	-0.072	0.000	0.000	0.000	0.000
128	D	436	ARG	1	0.920	13.705	-0.662	-0.662	0.000	0.000	0.000	0.000
129	D	437	MET	0	-0.081	16.887	-0.064	-0.064	0.000	0.000	0.000	0.000
130	D	438	MET	0	-0.105	18.494	-0.036	-0.036	0.000	0.000	0.000	0.000
131	D	439	ASN	0	0.029	19.293	0.011	0.011	0.000	0.000	0.000	0.000
132	D	440	LEU	0	-0.041	13.728	-0.032	-0.032	0.000	0.000	0.000	0.000
133	D	441	GLN	0	0.038	17.309	0.020	0.020	0.000	0.000	0.000	0.000
134	D	442	GLY	0	0.064	15.873	0.039	0.039	0.000	0.000	0.000	0.000
135	D	443	GLU	-1	-0.881	16.624	0.345	0.345	0.000	0.000	0.000	0.000
136	D	444	GLU	-1	-0.746	17.997	0.337	0.337	0.000	0.000	0.000	0.000
137	D	445	PHE	0	-0.016	9.138	0.012	0.012	0.000	0.000	0.000	0.000
138	D	446	VAL	0	0.036	13.820	0.023	0.023	0.000	0.000	0.000	0.000
139	D	447	CYS	0	-0.042	15.272	-0.045	-0.045	0.000	0.000	0.000	0.000
140	D	448	LEU	0	0.013	13.903	-0.032	-0.032	0.000	0.000	0.000	0.000
141	D	449	LYS	1	0.901	9.387	-0.805	-0.805	0.000	0.000	0.000	0.000
142	D	450	SER	0	0.048	12.641	-0.042	-0.042	0.000	0.000	0.000	0.000
143	D	451	ILE	0	-0.062	15.725	-0.042	-0.042	0.000	0.000	0.000	0.000
144	D	452	ILE	0	-0.027	10.564	-0.037	-0.037	0.000	0.000	0.000	0.000
145	D	453	LEU	0	-0.011	13.889	-0.040	-0.040	0.000	0.000	0.000	0.000
146	D	454	LEU	0	0.003	14.758	-0.047	-0.047	0.000	0.000	0.000	0.000
147	D	455	ASN	0	-0.005	17.052	-0.047	-0.047	0.000	0.000	0.000	0.000
148	D	456	SER	0	-0.091	12.987	-0.017	-0.017	0.000	0.000	0.000	0.000
149	D	457	GLY	0	0.051	16.078	-0.028	-0.028	0.000	0.000	0.000	0.000
150	D	458	VAL	0	0.051	18.036	-0.016	-0.016	0.000	0.000	0.000	0.000
151	D	459	TYR	0	-0.097	20.566	-0.013	-0.013	0.000	0.000	0.000	0.000
152	D	460	THR	0	0.008	18.700	-0.005	-0.005	0.000	0.000	0.000	0.000
153	D	461	PHE	0	0.033	21.286	-0.008	-0.008	0.000	0.000	0.000	0.000
154	D	462	LEU	0	0.070	24.498	0.002	0.002	0.000	0.000	0.000	0.000
155	D	463	SER	0	-0.032	27.148	0.001	0.001	0.000	0.000	0.000	0.000
156	D	464	SER	0	-0.026	30.072	0.001	0.001	0.000	0.000	0.000	0.000
157	D	465	THR	0	-0.023	30.749	0.002	0.002	0.000	0.000	0.000	0.000
158	D	466	LEU	0	0.068	32.430	0.002	0.002	0.000	0.000	0.000	0.000
159	D	467	LYS	1	1.016	30.551	0.011	0.011	0.000	0.000	0.000	0.000
160	D	468	SER	0	0.014	28.272	0.004	0.004	0.000	0.000	0.000	0.000
161	D	469	LEU	0	-0.038	29.009	0.005	0.005	0.000	0.000	0.000	0.000
162	D	470	GLU	-1	-0.885	31.248	0.020	0.020	0.000	0.000	0.000	0.000
163	D	471	GLU	-1	-0.802	26.222	0.024	0.024	0.000	0.000	0.000	0.000
164	D	472	LYS	1	0.837	25.447	-0.006	-0.006	0.000	0.000	0.000	0.000
165	D	473	ASP	-1	-0.906	27.138	0.048	0.048	0.000	0.000	0.000	0.000
166	D	474	HIS	0	-0.083	26.112	0.009	0.009	0.000	0.000	0.000	0.000
167	D	475	ILE	0	0.048	21.926	0.011	0.011	0.000	0.000	0.000	0.000
168	D	476	HIS	0	0.014	24.430	0.021	0.021	0.000	0.000	0.000	0.000
169	D	477	ARG	1	0.926	26.322	-0.050	-0.050	0.000	0.000	0.000	0.000
170	D	478	VAL	0	-0.026	22.836	0.007	0.007	0.000	0.000	0.000	0.000
171	D	479	LEU	0	-0.012	19.990	0.020	0.020	0.000	0.000	0.000	0.000
172	D	480	ASP	-1	-0.890	23.556	0.115	0.115	0.000	0.000	0.000	0.000
173	D	481	LYS	1	0.885	25.803	-0.119	-0.119	0.000	0.000	0.000	0.000
174	D	482	ILE	0	0.025	19.679	0.008	0.008	0.000	0.000	0.000	0.000
175	D	483	THR	0	-0.007	23.129	0.022	0.022	0.000	0.000	0.000	0.000
176	D	484	ASP	-1	-0.943	24.407	0.127	0.127	0.000	0.000	0.000	0.000
177	D	485	THR	0	-0.119	23.289	-0.003	-0.003	0.000	0.000	0.000	0.000
178	D	486	LEU	0	0.035	19.630	0.007	0.007	0.000	0.000	0.000	0.000
179	D	487	ILE	0	-0.002	23.530	0.004	0.004	0.000	0.000	0.000	0.000
180	D	488	HIS	0	-0.050	26.926	-0.006	-0.006	0.000	0.000	0.000	0.000
181	D	489	LEU	0	-0.025	21.810	-0.006	-0.006	0.000	0.000	0.000	0.000
182	D	490	MET	0	-0.015	22.656	-0.008	-0.008	0.000	0.000	0.000	0.000
183	D	491	ALA	0	-0.003	26.708	-0.006	-0.006	0.000	0.000	0.000	0.000
184	D	492	LYS	1	0.856	26.754	-0.185	-0.185	0.000	0.000	0.000	0.000
185	D	493	ALA	0	-0.016	26.781	-0.003	-0.003	0.000	0.000	0.000	0.000
186	D	494	GLY	0	-0.044	28.891	-0.003	-0.003	0.000	0.000	0.000	0.000
187	D	495	LEU	0	-0.004	26.113	0.001	0.001	0.000	0.000	0.000	0.000
188	D	496	THR	0	-0.035	30.804	-0.005	-0.005	0.000	0.000	0.000	0.000
189	D	497	LEU	0	0.088	31.824	0.007	0.007	0.000	0.000	0.000	0.000
190	D	498	GLN	0	0.009	32.023	0.002	0.002	0.000	0.000	0.000	0.000
191	D	499	GLN	0	0.022	29.233	0.006	0.006	0.000	0.000	0.000	0.000
192	D	500	GLN	0	-0.016	27.702	0.010	0.010	0.000	0.000	0.000	0.000
193	D	501	HIS	0	0.062	26.884	0.005	0.005	0.000	0.000	0.000	0.000
194	D	502	GLN	0	-0.082	26.925	0.010	0.010	0.000	0.000	0.000	0.000
195	D	503	ARG	1	0.767	20.222	-0.310	-0.310	0.000	0.000	0.000	0.000
196	D	504	LEU	0	0.042	22.237	0.022	0.022	0.000	0.000	0.000	0.000
197	D	505	ALA	0	0.035	21.804	0.015	0.015	0.000	0.000	0.000	0.000
198	D	506	GLN	0	-0.084	21.240	0.025	0.025	0.000	0.000	0.000	0.000
199	D	507	LEU	0	-0.021	17.253	0.021	0.021	0.000	0.000	0.000	0.000
200	D	508	LEU	0	0.063	16.971	0.030	0.030	0.000	0.000	0.000	0.000
201	D	509	LEU	0	-0.012	17.485	-0.003	-0.003	0.000	0.000	0.000	0.000
202	D	510	ILE	0	-0.042	12.766	-0.011	-0.011	0.000	0.000	0.000	0.000
203	D	511	LEU	0	0.034	12.975	0.027	0.027	0.000	0.000	0.000	0.000
204	D	512	SER	0	0.014	13.091	-0.028	-0.028	0.000	0.000	0.000	0.000
205	D	513	HIS	0	-0.028	12.212	-0.048	-0.048	0.000	0.000	0.000	0.000
206	D	514	ILE	0	0.018	7.912	-0.020	-0.020	0.000	0.000	0.000	0.000
207	D	515	ARG	1	0.969	8.932	-0.129	-0.129	0.000	0.000	0.000	0.000
208	D	516	HIS	0	-0.055	9.998	-0.134	-0.134	0.000	0.000	0.000	0.000
209	D	517	MET	0	-0.025	6.202	-0.049	-0.049	0.000	0.000	0.000	0.000
210	D	518	SER	0	0.047	5.451	-0.199	-0.199	0.000	0.000	0.000	0.000
211	D	519	ASN	0	0.034	6.065	-0.213	-0.213	0.000	0.000	0.000	0.000
212	D	520	LYS	1	0.874	6.424	0.346	0.346	0.000	0.000	0.000	0.000
213	D	521	GLY	0	0.029	2.775	-1.200	-0.487	0.430	-0.412	-0.731	0.000
214	D	522	MET	0	0.047	3.360	-1.919	-0.483	0.068	-0.512	-0.993	-0.006
215	D	523	GLU	-1	-0.957	5.073	-0.502	-0.420	-0.001	-0.003	-0.078	0.000
216	D	524	HIS	0	-0.017	1.738	-17.446	-26.956	23.329	-7.389	-6.431	-0.051
217	D	525	LEU	0	0.021	2.392	-3.580	-0.396	3.580	-1.652	-5.112	0.005
218	D	526	TYR	0	0.058	3.304	-0.479	-0.690	0.190	0.607	-0.586	0.003
219	D	527	SER	0	0.007	6.231	-0.071	-0.071	0.000	0.000	0.000	0.000
220	D	528	MET	0	-0.011	3.616	0.277	0.571	0.001	-0.046	-0.250	0.000
221	D	529	LYS	1	0.992	6.130	0.226	0.226	0.000	0.000	0.000	0.000
222	D	530	CYS	0	-0.092	8.506	-0.032	-0.032	0.000	0.000	0.000	0.000
223	D	531	LYS	1	0.727	8.310	0.713	0.713	0.000	0.000	0.000	0.000
224	D	532	ASN	0	-0.056	11.136	0.027	0.027	0.000	0.000	0.000	0.000
225	D	533	VAL	0	-0.015	8.159	-0.020	-0.020	0.000	0.000	0.000	0.000
226	D	534	VAL	0	-0.046	5.541	0.028	0.028	0.000	0.000	0.000	0.000
227	D	535	PRO	0	-0.035	7.521	-0.050	-0.050	0.000	0.000	0.000	0.000
228	D	536	LEU	0	0.025	9.511	0.030	0.030	0.000	0.000	0.000	0.000
229	D	537	TYR	0	-0.059	7.700	-0.047	-0.047	0.000	0.000	0.000	0.000
230	D	538	ASP	-1	-0.825	10.759	-0.247	-0.247	0.000	0.000	0.000	0.000
231	D	539	LEU	0	-0.007	11.183	0.039	0.039	0.000	0.000	0.000	0.000
232	D	540	LEU	0	-0.013	4.360	-0.243	0.003	0.000	-0.014	-0.232	0.000
233	D	541	LEU	0	-0.092	7.999	0.138	0.138	0.000	0.000	0.000	0.000
234	D	542	GLU	-1	-0.969	9.824	-0.184	-0.184	0.000	0.000	0.000	0.000
235	D	543	MET	0	-0.051	8.541	0.045	0.045	0.000	0.000	0.000	0.000
236	D	544	LEU	-1	-0.954	6.171	-0.054	-0.054	0.000	0.000	0.000	0.000
238	D	60	HOH	0	-0.017	2.013	-3.009	-4.446	5.711	-2.036	-2.237	0.012

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Interactive mode: IFIE and PIEDA for fragment #237(D:600:EST)