FMO DATABASE

FMODB ID: 4PK3P

Calculation Name: 1GWR-B-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 1GWR

Chain ID: B

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	-3130168.90254
FMO2-HF: Nuclear repulsion	3031957.349991
FMO2-HF: Total energy	-98211.552549
FMO2-MP2: Total energy	-98488.77015

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.
-116.091	-93.365	79.992	-41.749	-60.971	0.136

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

Summations of interaction energy for fragment #237(B: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.
-116.091	-93.365	79.992	-41.749	-60.971	-0.136

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.135 / 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	B	309	SER	1	0.870	30.623	-0.073	-0.073	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.076	25.816	-0.005	-0.005	0.000	0.000	0.000	0.000
3	B	311	THR	0	-0.001	29.666	0.008	0.008	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.065	27.330	0.004	0.004	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.765	26.243	0.158	0.158	0.000	0.000	0.000	0.000
6	B	314	GLN	0	0.028	26.174	0.006	0.006	0.000	0.000	0.000	0.000
7	B	315	MET	0	0.008	21.819	-0.013	-0.013	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.035	21.374	0.013	0.013	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.024	21.124	0.009	0.009	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.017	21.680	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.032	17.272	-0.011	-0.011	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.008	16.899	0.015	0.015	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.930	16.901	0.075	0.075	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.094	16.027	-0.043	-0.043	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.838	11.441	0.542	0.542	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.049	8.646	-0.080	-0.080	0.000	0.000	0.000	0.000
17	B	325	PRO	0	0.009	9.369	0.146	0.146	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.005	7.318	-0.210	-0.210	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.043	6.024	0.160	0.160	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.026	7.695	0.288	0.288	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.038	7.242	-0.514	-0.514	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.873	8.791	-0.236	-0.236	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.103	12.052	0.088	0.088	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.648	15.291	-0.079	-0.079	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.123	15.925	0.107	0.107	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.074	17.291	0.032	0.032	0.000	0.000	0.000	0.000
27	B	335	ARG	1	1.080	15.982	0.177	0.177	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.122	16.493	0.027	0.027	0.000	0.000	0.000	0.000
29	B	337	PHE	0	-0.078	11.224	-0.021	-0.021	0.000	0.000	0.000	0.000
30	B	338	SER	0	-0.009	12.554	0.001	0.001	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.800	8.807	-0.528	-0.528	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.031	9.041	0.001	0.001	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.023	9.897	0.002	0.002	0.000	0.000	0.000	0.000
34	B	342	MET	0	0.002	6.154	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.028	2.630	-3.766	-1.405	0.769	-1.084	-2.047	0.014
36	B	344	GLY	0	0.026	5.487	-0.098	-0.098	0.000	0.000	0.000	0.000
37	B	345	LEU	0	-0.039	7.312	-0.312	-0.312	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.017	2.443	-3.432	-0.874	1.178	-0.606	-3.130	0.001
39	B	347	THR	0	0.055	2.617	-7.513	-4.110	0.996	-1.590	-2.809	-0.022
40	B	348	ASN	0	0.020	4.208	-0.463	-0.317	0.000	-0.014	-0.132	0.000
41	B	349	LEU	0	-0.048	2.355	-0.785	0.939	0.880	-0.636	-1.968	0.002
42	B	350	ALA	0	-0.002	2.448	-3.097	-0.971	1.830	-1.122	-2.834	0.002
43	B	351	ASP	-1	-0.856	3.493	-0.297	-0.145	0.070	0.103	-0.325	0.001
44	B	352	ARG	1	0.839	6.311	2.427	2.427	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.788	1.413	-41.222	-60.732	47.649	-22.447	-5.692	-0.135
46	B	354	LEU	0	0.051	5.909	0.891	0.891	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.037	8.396	0.333	0.333	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.035	8.231	0.344	0.344	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.037	7.086	0.230	0.230	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.050	9.917	0.153	0.153	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.075	13.344	0.116	0.116	0.000	0.000	0.000	0.000
52	B	360	TRP	0	-0.012	11.735	0.080	0.080	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.063	13.735	0.054	0.054	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.944	15.369	0.156	0.156	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.849	17.178	0.031	0.031	0.000	0.000	0.000	0.000
56	B	364	VAL	0	-0.005	16.478	0.020	0.020	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.026	19.118	-0.019	-0.019	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.017	22.761	0.017	0.017	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.006	18.168	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	368	VAL	0	0.012	21.859	-0.013	-0.013	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.953	23.604	0.029	0.029	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.026	22.021	0.002	0.002	0.000	0.000	0.000	0.000
63	B	371	THR	0	-0.055	25.735	-0.016	-0.016	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.042	22.600	0.004	0.004	0.000	0.000	0.000	0.000
65	B	373	HIS	0	-0.023	22.445	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.792	21.657	0.015	0.015	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.132	20.175	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.029	17.486	0.011	0.011	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.014	16.531	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.065	16.117	0.019	0.019	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.030	12.888	0.035	0.035	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.887	12.227	-0.042	-0.042	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.069	11.504	0.008	0.008	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.002	10.660	0.038	0.038	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.052	3.849	-0.345	0.152	0.002	-0.038	-0.462	0.000
76	B	384	LEU	0	0.029	2.108	-2.058	-0.512	2.569	-0.589	-3.525	-0.005
77	B	385	GLU	-1	-0.823	4.400	0.582	0.760	-0.001	-0.016	-0.161	0.000
78	B	386	ILE	0	-0.037	6.933	0.349	0.349	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.010	2.575	-3.548	-0.075	1.947	-1.344	-4.076	0.011
80	B	388	MET	0	-0.045	2.585	-2.369	1.359	1.322	-1.296	-3.754	-0.010
81	B	389	ILE	0	-0.008	3.793	0.032	0.142	0.006	0.033	-0.149	0.000
82	B	390	GLY	0	0.050	5.725	-0.283	-0.283	0.000	0.000	0.000	0.000
83	B	391	LEU	0	0.004	2.324	-3.049	-0.746	1.542	-0.898	-2.947	0.004
84	B	392	VAL	0	-0.029	4.389	-1.207	-1.075	0.000	-0.024	-0.108	0.000
85	B	393	TRP	0	0.001	7.607	-0.419	-0.419	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.871	2.342	-11.801	-9.536	1.049	-1.375	-1.939	0.019
87	B	395	SER	0	-0.034	7.388	-0.268	-0.268	0.000	0.000	0.000	0.000
88	B	396	MET	0	0.034	10.065	-0.255	-0.255	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.944	12.865	0.708	0.708	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.008	12.952	-0.126	-0.126	0.000	0.000	0.000	0.000
91	B	399	PRO	0	-0.011	14.024	0.091	0.091	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.034	13.978	-0.059	-0.059	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.913	11.561	-0.629	-0.629	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.017	5.267	0.005	0.005	0.000	0.000	0.000	0.000
95	B	403	LEU	0	-0.011	8.402	-0.148	-0.148	0.000	0.000	0.000	0.000
96	B	404	PHE	0	-0.002	2.169	-4.901	-1.616	4.776	-1.522	-6.539	0.016
97	B	405	ALA	0	0.033	4.597	-1.357	-1.220	-0.001	-0.011	-0.124	0.000
98	B	406	PRO	0	0.009	7.338	0.289	0.289	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.052	10.438	0.006	0.006	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.031	6.474	-0.122	-0.122	0.000	0.000	0.000	0.000
101	B	409	LEU	0	-0.009	9.061	0.397	0.397	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.010	7.004	-0.224	-0.224	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.838	10.358	0.642	0.642	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.827	11.200	-0.348	-0.348	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.075	11.905	-0.045	-0.045	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.088	11.364	0.003	0.003	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.072	8.214	-0.053	-0.053	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.893	8.691	-0.288	-0.288	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.071	10.696	-0.034	-0.034	0.000	0.000	0.000	0.000
110	B	418	VAL	0	-0.026	5.373	-0.009	-0.009	0.000	0.000	0.000	0.000
111	B	419	GLU	-1	-0.869	8.354	-0.611	-0.611	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.013	6.956	-0.478	-0.478	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.017	3.256	-2.063	-0.585	0.445	-0.332	-1.591	0.001
114	B	422	VAL	0	-0.015	5.450	0.519	0.519	0.000	0.000	0.000	0.000
115	B	423	GLU	-1	-0.907	7.743	-0.282	-0.282	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.045	2.243	-1.044	-0.099	1.461	-0.373	-2.033	0.001
117	B	425	PHE	0	0.034	4.826	0.497	0.497	0.000	0.000	0.000	0.000
118	B	426	ASP	-1	-0.783	6.930	0.564	0.564	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.053	7.727	0.014	0.014	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.074	3.013	-0.739	0.033	0.077	-0.137	-0.712	0.000
121	B	429	LEU	0	-0.007	7.458	-0.021	-0.021	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.019	10.501	-0.088	-0.088	0.000	0.000	0.000	0.000
123	B	431	THR	0	0.001	9.361	-0.134	-0.134	0.000	0.000	0.000	0.000
124	B	432	SER	0	-0.007	9.856	-0.106	-0.106	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.004	11.432	-0.150	-0.150	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.871	14.377	-0.524	-0.524	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.052	10.847	-0.093	-0.093	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.861	13.511	-0.873	-0.873	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.085	17.264	-0.083	-0.083	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.076	18.469	-0.042	-0.042	0.000	0.000	0.000	0.000
131	B	439	ASN	0	-0.016	19.691	-0.010	-0.010	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.040	13.740	-0.030	-0.030	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.018	17.725	-0.017	-0.017	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.030	16.051	0.032	0.032	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.879	16.755	0.325	0.325	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.773	18.108	0.381	0.381	0.000	0.000	0.000	0.000
137	B	445	PHE	0	0.000	9.452	0.026	0.026	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.040	13.963	0.035	0.035	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.037	15.323	-0.052	-0.052	0.000	0.000	0.000	0.000
140	B	448	LEU	0	-0.013	14.081	-0.025	-0.025	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.878	9.299	-0.705	-0.705	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.024	12.577	-0.059	-0.059	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.028	15.732	-0.041	-0.041	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.019	10.244	-0.029	-0.029	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.047	13.715	-0.044	-0.044	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.018	14.518	-0.051	-0.051	0.000	0.000	0.000	0.000
147	B	455	ASN	0	0.005	16.586	-0.058	-0.058	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.107	12.487	-0.029	-0.029	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.051	15.678	-0.020	-0.020	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.080	17.971	-0.024	-0.024	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.073	20.481	-0.024	-0.024	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.020	18.050	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.027	20.349	-0.013	-0.013	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.044	23.344	0.002	0.002	0.000	0.000	0.000	0.000
155	B	463	SER	0	-0.044	26.168	0.000	0.000	0.000	0.000	0.000	0.000
156	B	464	SER	0	-0.019	28.796	0.002	0.002	0.000	0.000	0.000	0.000
157	B	465	THR	0	0.030	31.047	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	466	LEU	0	0.020	32.356	0.004	0.004	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.911	30.443	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	468	SER	0	0.023	28.153	0.003	0.003	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.069	28.645	0.008	0.008	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.821	31.292	0.021	0.021	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.812	26.292	0.029	0.029	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.863	25.414	-0.045	-0.045	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.891	26.750	0.072	0.072	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.060	26.452	0.011	0.011	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.046	21.687	0.009	0.009	0.000	0.000	0.000	0.000
168	B	476	HIS	0	-0.002	24.153	0.023	0.023	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.942	26.189	-0.063	-0.063	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.018	22.585	0.007	0.007	0.000	0.000	0.000	0.000
171	B	479	LEU	0	-0.017	19.821	0.022	0.022	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.876	23.564	0.148	0.148	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.895	25.791	-0.116	-0.116	0.000	0.000	0.000	0.000
174	B	482	ILE	0	-0.015	19.530	0.009	0.009	0.000	0.000	0.000	0.000
175	B	483	THR	0	0.005	22.947	0.024	0.024	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.923	24.321	0.146	0.146	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.070	23.371	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.027	19.557	0.008	0.008	0.000	0.000	0.000	0.000
179	B	487	ILE	0	-0.018	23.377	0.005	0.005	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.051	26.764	-0.009	-0.009	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.027	21.829	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.007	22.811	-0.012	-0.012	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.019	26.940	-0.009	-0.009	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.833	27.506	-0.176	-0.176	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.039	26.984	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	494	GLY	0	0.000	29.112	0.000	0.000	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.086	26.575	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.021	31.116	-0.013	-0.013	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.093	32.068	0.010	0.010	0.000	0.000	0.000	0.000
190	B	498	GLN	0	-0.006	31.968	0.013	0.013	0.000	0.000	0.000	0.000
191	B	499	GLN	0	0.030	29.940	0.002	0.002	0.000	0.000	0.000	0.000
192	B	500	GLN	0	-0.003	27.872	0.016	0.016	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.059	26.887	0.025	0.025	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.023	26.661	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.744	20.794	-0.354	-0.354	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.051	22.268	0.030	0.030	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.026	21.935	0.021	0.021	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.031	20.937	0.025	0.025	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.010	17.306	0.039	0.039	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.034	16.791	0.048	0.048	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.024	17.844	0.004	0.004	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.030	12.786	0.000	0.000	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.044	12.911	0.068	0.068	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.037	13.090	0.010	0.010	0.000	0.000	0.000	0.000
205	B	513	HIS	0	0.017	12.370	-0.027	-0.027	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.037	8.091	0.047	0.047	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.916	9.179	-0.245	-0.245	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.074	9.807	-0.082	-0.082	0.000	0.000	0.000	0.000
209	B	517	MET	0	0.004	6.035	-0.028	-0.028	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.043	5.283	-0.112	-0.112	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.047	6.046	-0.226	-0.226	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.948	6.623	0.079	0.079	0.000	0.000	0.000	0.000
213	B	521	GLY	0	-0.013	2.501	-0.958	-0.409	0.893	-0.591	-0.852	0.002
214	B	522	MET	0	0.061	2.719	-3.666	-1.401	0.558	-0.904	-1.919	-0.020
215	B	523	GLU	-1	-0.989	5.011	-0.383	-0.291	-0.001	-0.003	-0.088	0.000
216	B	524	HIS	0	-0.027	2.181	-12.561	-10.445	4.466	-2.491	-4.090	-0.033
217	B	525	LEU	0	0.029	2.128	-3.577	-0.971	3.782	-1.532	-4.856	0.007
218	B	526	TYR	0	0.074	3.445	-0.623	-0.314	0.072	0.019	-0.401	0.002
219	B	527	SER	0	-0.029	6.215	0.220	0.220	0.000	0.000	0.000	0.000
220	B	528	MET	0	0.005	3.873	0.093	0.308	0.000	-0.026	-0.190	0.000
221	B	529	LYS	1	0.986	6.459	0.212	0.212	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.083	8.662	-0.032	-0.032	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.831	8.541	0.726	0.726	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.071	11.552	0.008	0.008	0.000	0.000	0.000	0.000
225	B	533	VAL	0	0.004	8.312	-0.009	-0.009	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.045	5.940	0.037	0.037	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.020	7.978	-0.029	-0.029	0.000	0.000	0.000	0.000
228	B	536	LEU	0	-0.020	9.733	0.018	0.018	0.000	0.000	0.000	0.000
229	B	537	TYR	0	-0.005	8.124	-0.079	-0.079	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.876	11.054	-0.344	-0.344	0.000	0.000	0.000	0.000
231	B	539	LEU	0	0.029	11.236	0.045	0.045	0.000	0.000	0.000	0.000
232	B	540	LEU	0	0.010	4.781	-0.139	0.048	-0.001	-0.004	-0.182	0.000
233	B	541	LEU	0	-0.085	7.976	0.161	0.161	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.978	9.802	-0.193	-0.193	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.040	8.820	0.038	0.038	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.998	6.131	0.029	0.029	0.000	0.000	0.000	0.000
238	B	2009	HOH	0	-0.008	2.534	-1.464	-0.886	1.657	-0.899	-1.336	0.006

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