FMO DATABASE

FMODB ID: P9Z2X

Calculation Name: 3OLS-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 3OLS

Chain ID: A

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2017-06-23

Reference:

DOI:

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
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3060677.228517
FMO2-HF: Nuclear repulsion	2964281.211449
FMO2-HF: Total energy	-96396.017069
FMO2-MP2: Total energy	-96666.516013

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.
-86.749	-57.943	59.701	-24.186	-64.322	0.075

Interactive mode: IFIE and PIEDA for fragment #235(C:600:EST)

Summations of interaction energy for fragment #235(C: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.
-86.749	-57.943	59.701	-24.186	-64.322	-0.075

Interaction energy analysis for fragmet #235(C:600:EST)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.073 / q_NPA : -0.065

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	C	264	SER	1	0.706	0.823	25.995	-0.136	-0.136	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.071	0.029	26.164	0.010	0.010	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.712	-0.855	24.629	0.143	0.143	0.000	0.000	0.000	0.000
4	C	267	GLN	0	0.054	0.045	24.581	0.008	0.008	0.000	0.000	0.000	0.000
5	C	268	LEU	0	0.012	0.032	21.151	-0.006	-0.006	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.019	0.003	20.164	0.009	0.009	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.016	0.000	19.753	0.010	0.010	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.018	-0.009	20.205	-0.009	-0.009	0.000	0.000	0.000	0.000
9	C	272	LEU	0	-0.020	-0.018	16.143	-0.005	-0.005	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.029	-0.010	15.533	0.011	0.011	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.924	-0.969	16.068	0.020	0.020	0.000	0.000	0.000	0.000
12	C	275	ALA	0	0.017	0.010	14.994	-0.034	-0.034	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.747	-0.822	10.802	0.257	0.257	0.000	0.000	0.000	0.000
14	C	277	PRO	0	-0.004	0.010	7.623	-0.025	-0.025	0.000	0.000	0.000	0.000
15	C	278	PRO	0	-0.016	-0.012	10.233	0.056	0.056	0.000	0.000	0.000	0.000
16	C	279	HIS	0	-0.033	-0.022	6.461	-0.395	-0.395	0.000	0.000	0.000	0.000
17	C	280	VAL	0	0.006	0.007	5.826	0.462	0.462	0.000	0.000	0.000	0.000
18	C	281	LEU	0	-0.015	-0.012	7.517	0.147	0.147	0.000	0.000	0.000	0.000
19	C	282	ILE	0	-0.027	-0.014	7.422	-0.005	-0.005	0.000	0.000	0.000	0.000
20	C	283	SER	0	0.001	-0.012	10.434	0.057	0.057	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.798	0.846	10.955	-0.138	-0.138	0.000	0.000	0.000	0.000
22	C	285	PRO	0	-0.025	-0.002	11.041	-0.024	-0.024	0.000	0.000	0.000	0.000
23	C	286	SER	0	-0.006	0.006	13.899	0.024	0.024	0.000	0.000	0.000	0.000
24	C	287	ALA	0	-0.007	-0.002	16.253	0.011	0.011	0.000	0.000	0.000	0.000
25	C	288	PRO	0	0.021	0.000	15.484	-0.005	-0.005	0.000	0.000	0.000	0.000
26	C	289	PHE	0	0.000	0.013	9.863	-0.009	-0.009	0.000	0.000	0.000	0.000
27	C	290	THR	0	0.004	-0.013	11.981	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.751	-0.876	8.373	-0.876	-0.876	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.076	0.030	8.483	0.023	0.023	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.024	-0.012	9.433	0.086	0.086	0.000	0.000	0.000	0.000
31	C	294	MET	0	-0.006	0.019	6.239	-0.038	-0.038	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.056	0.029	2.477	-3.798	-2.474	2.641	-0.924	-3.041	0.009
33	C	296	MET	0	-0.012	0.028	5.111	0.199	0.335	-0.001	-0.002	-0.133	0.000
34	C	297	SER	0	-0.020	-0.033	6.994	-0.132	-0.132	0.000	0.000	0.000	0.000
35	C	298	LEU	0	-0.009	-0.003	2.296	-3.030	-0.798	2.153	-0.710	-3.674	0.000
36	C	299	THR	0	0.001	-0.030	2.575	-6.813	-3.244	1.939	-1.837	-3.671	-0.029
37	C	300	LYS	1	0.762	0.867	4.056	-0.090	0.103	0.001	-0.013	-0.182	0.000
38	C	301	LEU	0	-0.003	0.005	2.274	-1.356	-0.024	1.506	-0.549	-2.289	0.003
39	C	302	ALA	0	0.016	0.004	2.281	-3.024	-1.057	2.818	-1.483	-3.303	0.005
40	C	303	ASP	-1	-0.724	-0.857	3.549	-0.004	0.036	0.064	0.198	-0.302	0.001
41	C	304	LYS	1	0.796	0.896	6.592	0.530	0.530	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.755	-0.856	1.721	-24.001	-27.516	11.008	-4.241	-3.251	-0.050
43	C	306	LEU	0	0.031	0.021	5.550	0.692	0.692	0.000	0.000	0.000	0.000
44	C	307	VAL	0	-0.003	-0.003	7.962	0.117	0.117	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.010	-0.010	7.302	0.315	0.315	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.025	0.021	6.971	0.084	0.084	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.013	0.007	9.835	0.076	0.076	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.055	-0.033	12.546	0.016	0.016	0.000	0.000	0.000	0.000
49	C	312	TRP	0	-0.031	-0.024	10.825	0.086	0.086	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.021	-0.001	12.955	0.016	0.016	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.869	0.917	15.174	-0.108	-0.108	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.824	0.932	14.340	0.028	0.028	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.028	0.002	15.440	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	317	PRO	0	0.021	0.001	19.340	0.002	0.002	0.000	0.000	0.000	0.000
55	C	318	GLY	0	0.023	0.007	22.469	0.014	0.014	0.000	0.000	0.000	0.000
56	C	319	PHE	0	0.027	0.006	17.107	0.000	0.000	0.000	0.000	0.000	0.000
57	C	320	VAL	0	-0.035	-0.022	20.755	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.905	-0.955	22.638	0.077	0.077	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.016	0.016	21.645	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	323	SER	0	0.002	-0.029	25.404	-0.008	-0.008	0.000	0.000	0.000	0.000
61	C	324	LEU	0	-0.004	-0.010	23.685	0.011	0.011	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.085	0.030	22.098	0.006	0.006	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.742	-0.818	20.739	0.172	0.172	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.069	-0.031	19.963	0.021	0.021	0.000	0.000	0.000	0.000
65	C	328	VAL	0	-0.020	0.003	16.320	0.008	0.008	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.887	0.941	15.988	-0.119	-0.119	0.000	0.000	0.000	0.000
67	C	330	LEU	0	-0.036	-0.015	16.426	0.020	0.020	0.000	0.000	0.000	0.000
68	C	331	LEU	0	0.009	0.007	12.225	0.063	0.063	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.903	-0.970	11.586	0.404	0.404	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.049	-0.019	11.351	0.054	0.054	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.039	-0.008	10.508	0.019	0.019	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.076	0.016	3.900	-0.272	0.283	0.004	-0.056	-0.504	0.000
73	C	336	MET	0	0.008	0.019	2.521	-1.729	-0.812	3.484	-0.717	-3.684	-0.001
74	C	337	GLU	-1	-0.788	-0.886	4.196	0.794	1.011	0.000	-0.039	-0.178	0.000
75	C	338	VAL	0	-0.007	-0.017	6.575	0.198	0.198	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.029	-0.001	2.671	-4.348	-1.027	2.646	-1.522	-4.445	0.014
77	C	340	MET	0	-0.020	0.000	2.306	-1.353	0.682	2.816	-1.094	-3.756	-0.003
78	C	341	MET	0	-0.016	-0.006	3.467	-0.159	-0.137	0.009	0.149	-0.180	0.000
79	C	342	GLY	0	-0.007	0.003	5.128	-0.600	-0.540	-0.001	-0.007	-0.053	0.000
80	C	343	LEU	0	0.009	0.015	2.422	-4.356	-2.197	3.395	-1.258	-4.296	0.008
81	C	344	MET	0	-0.010	0.002	4.412	-1.342	-1.156	0.000	-0.038	-0.148	0.000
82	C	345	TRP	0	0.001	-0.001	7.265	-0.364	-0.364	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.709	0.803	2.484	3.083	4.104	0.148	-0.462	-0.707	0.001
84	C	347	SER	0	0.014	-0.006	7.508	-0.181	-0.181	0.000	0.000	0.000	0.000
85	C	348	ILE	0	0.001	0.016	10.136	-0.117	-0.117	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.873	-0.944	12.795	0.318	0.318	0.000	0.000	0.000	0.000
87	C	350	HIS	0	-0.039	-0.016	12.589	-0.072	-0.072	0.000	0.000	0.000	0.000
88	C	351	PRO	0	-0.015	-0.003	13.515	0.051	0.051	0.000	0.000	0.000	0.000
89	C	352	GLY	0	0.002	0.000	13.477	-0.006	-0.006	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.819	0.883	11.183	-0.258	-0.258	0.000	0.000	0.000	0.000
91	C	354	LEU	0	-0.006	0.008	5.025	0.042	0.042	0.000	0.000	0.000	0.000
92	C	355	ILE	0	-0.002	0.003	8.350	-0.057	-0.057	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.028	0.005	2.324	-4.862	-1.160	2.851	-1.230	-5.323	0.012
94	C	357	ALA	0	0.015	0.014	4.924	-1.755	-1.635	-0.001	-0.007	-0.112	0.000
95	C	358	PRO	0	-0.032	-0.025	7.702	0.245	0.245	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.820	-0.891	11.303	-0.019	-0.019	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.039	0.004	6.233	0.050	0.050	0.000	0.000	0.000	0.000
98	C	361	VAL	0	-0.006	-0.005	8.806	0.292	0.292	0.000	0.000	0.000	0.000
99	C	362	LEU	0	-0.015	0.000	6.561	-0.152	-0.152	0.000	0.000	0.000	0.000
100	C	363	ASP	-1	-0.785	-0.882	9.999	0.323	0.323	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.793	0.862	9.480	-0.011	-0.011	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.809	-0.884	10.224	-0.255	-0.255	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.725	-0.828	10.695	0.036	0.036	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.023	0.001	7.887	-0.085	-0.085	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.835	0.898	8.449	0.026	0.026	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.068	-0.022	10.282	0.033	0.033	0.000	0.000	0.000	0.000
107	C	370	VAL	0	-0.001	0.001	4.923	0.040	0.040	0.000	0.000	0.000	0.000
108	C	371	GLU	-1	-0.791	-0.872	7.702	-1.028	-1.028	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.019	0.001	6.683	-0.712	-0.712	0.000	0.000	0.000	0.000
110	C	373	ILE	0	-0.003	0.005	2.275	-1.176	-0.789	3.562	-0.562	-3.386	0.000
111	C	374	LEU	0	0.013	0.009	4.709	0.409	0.512	-0.001	-0.005	-0.097	0.000
112	C	375	GLU	-1	-0.807	-0.893	7.171	-0.663	-0.663	0.000	0.000	0.000	0.000
113	C	376	ILE	0	0.028	0.009	2.333	-1.145	-0.302	2.273	-0.398	-2.717	0.000
114	C	377	PHE	0	-0.009	-0.009	3.260	-0.463	0.525	0.036	-0.140	-0.884	0.000
115	C	378	ASP	-1	-0.800	-0.893	6.537	0.155	0.155	0.000	0.000	0.000	0.000
116	C	379	MET	0	-0.041	-0.010	6.906	0.171	0.171	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.020	0.024	2.724	-0.886	0.073	0.374	-0.204	-1.129	-0.001
118	C	381	LEU	0	0.030	0.034	7.127	0.056	0.056	0.000	0.000	0.000	0.000
119	C	382	ALA	0	-0.016	0.012	10.252	-0.029	-0.029	0.000	0.000	0.000	0.000
120	C	383	THR	0	-0.015	-0.028	8.932	-0.042	-0.042	0.000	0.000	0.000	0.000
121	C	384	THR	0	-0.025	-0.036	8.563	0.068	0.068	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.059	-0.042	10.938	-0.081	-0.081	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.836	0.893	13.884	-0.281	-0.281	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.043	-0.001	10.163	-0.064	-0.064	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.862	0.937	13.237	-0.506	-0.506	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.845	-0.901	16.871	0.184	0.184	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.012	-0.001	17.359	-0.035	-0.035	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.827	0.914	18.638	-0.250	-0.250	0.000	0.000	0.000	0.000
129	C	392	LEU	0	-0.005	0.020	13.288	-0.029	-0.029	0.000	0.000	0.000	0.000
130	C	393	GLN	0	0.004	-0.013	16.937	-0.003	-0.003	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.026	0.014	13.112	-0.008	-0.008	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.903	0.923	16.161	-0.126	-0.126	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.745	-0.829	17.528	0.264	0.264	0.000	0.000	0.000	0.000
134	C	397	TYR	0	-0.023	-0.038	9.042	0.061	0.061	0.000	0.000	0.000	0.000
135	C	398	LEU	0	-0.003	0.012	13.340	0.053	0.053	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.045	-0.020	14.998	-0.003	-0.003	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.032	0.000	12.984	-0.004	-0.004	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.854	0.924	8.679	-0.542	-0.542	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.006	0.009	12.336	0.004	0.004	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.048	-0.031	15.537	-0.025	-0.025	0.000	0.000	0.000	0.000
141	C	404	ILE	0	-0.012	-0.008	9.982	-0.023	-0.023	0.000	0.000	0.000	0.000
142	C	405	LEU	0	-0.027	-0.014	13.159	-0.005	-0.005	0.000	0.000	0.000	0.000
143	C	406	LEU	0	-0.001	-0.010	14.225	-0.045	-0.045	0.000	0.000	0.000	0.000
144	C	407	ASN	0	-0.036	-0.013	16.329	-0.051	-0.051	0.000	0.000	0.000	0.000
145	C	408	SER	0	0.030	0.030	16.398	0.013	0.013	0.000	0.000	0.000	0.000
146	C	409	SER	0	-0.016	-0.014	17.797	-0.028	-0.028	0.000	0.000	0.000	0.000
147	C	410	MET	0	-0.025	-0.004	20.254	0.000	0.000	0.000	0.000	0.000	0.000
148	C	411	TYR	0	0.017	0.017	22.052	-0.010	-0.010	0.000	0.000	0.000	0.000
149	C	412	PRO	0	-0.007	-0.014	25.739	0.008	0.008	0.000	0.000	0.000	0.000
150	C	413	LEU	0	0.017	0.020	23.526	0.000	0.000	0.000	0.000	0.000	0.000
151	C	414	VAL	0	-0.016	-0.019	27.941	-0.007	-0.007	0.000	0.000	0.000	0.000
152	C	415	THR	0	-0.049	-0.053	26.418	-0.002	-0.002	0.000	0.000	0.000	0.000
153	C	416	ALA	0	-0.023	-0.002	29.392	-0.003	-0.003	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.022	-0.012	30.088	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	418	GLN	0	0.013	0.005	32.765	-0.001	-0.001	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.727	-0.850	29.192	0.097	0.097	0.000	0.000	0.000	0.000
157	C	420	ALA	0	-0.021	-0.012	29.979	0.007	0.007	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.833	-0.910	31.450	0.091	0.091	0.000	0.000	0.000	0.000
159	C	422	SER	0	0.004	-0.020	25.956	0.007	0.007	0.000	0.000	0.000	0.000
160	C	423	SER	0	0.060	0.028	26.136	0.009	0.009	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.869	0.926	26.999	-0.090	-0.090	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.754	0.884	26.745	-0.092	-0.092	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.049	0.033	20.482	0.003	0.003	0.000	0.000	0.000	0.000
164	C	427	ALA	0	0.012	0.009	23.813	0.011	0.011	0.000	0.000	0.000	0.000
165	C	428	HIS	0	-0.026	0.005	25.977	0.002	0.002	0.000	0.000	0.000	0.000
166	C	429	LEU	0	0.014	0.010	20.978	0.000	0.000	0.000	0.000	0.000	0.000
167	C	430	LEU	0	0.046	0.024	19.573	0.008	0.008	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.043	-0.025	22.474	0.002	0.002	0.000	0.000	0.000	0.000
169	C	432	ALA	0	-0.009	0.003	24.963	0.000	0.000	0.000	0.000	0.000	0.000
170	C	433	VAL	0	0.016	-0.012	18.583	-0.006	-0.006	0.000	0.000	0.000	0.000
171	C	434	THR	0	-0.011	-0.010	21.895	0.012	0.012	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.813	-0.895	23.483	0.128	0.128	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.040	-0.008	22.215	-0.005	-0.005	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.032	0.013	18.822	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.025	0.009	21.919	-0.003	-0.003	0.000	0.000	0.000	0.000
176	C	439	TRP	0	0.048	0.012	25.353	-0.006	-0.006	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.045	-0.041	21.108	-0.010	-0.010	0.000	0.000	0.000	0.000
178	C	441	ILE	0	0.008	0.018	21.444	-0.004	-0.004	0.000	0.000	0.000	0.000
179	C	442	ALA	0	-0.014	0.010	24.669	-0.008	-0.008	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.764	0.890	25.804	-0.144	-0.144	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.047	-0.028	24.742	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	445	GLY	0	-0.014	-0.005	26.744	-0.003	-0.003	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.019	0.004	26.313	-0.009	-0.009	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.055	0.022	30.408	0.001	0.001	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.065	0.026	31.289	0.008	0.008	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.021	0.020	30.780	0.001	0.001	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.037	0.006	28.743	0.002	0.002	0.000	0.000	0.000	0.000
188	C	451	GLN	0	-0.031	-0.019	27.003	0.014	0.014	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.014	-0.003	26.193	0.013	0.013	0.000	0.000	0.000	0.000
190	C	453	MET	0	-0.006	0.002	25.522	0.011	0.011	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.770	0.853	20.446	-0.225	-0.225	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.033	0.013	21.661	0.024	0.024	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.023	0.010	21.717	0.017	0.017	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.048	-0.033	19.981	0.013	0.013	0.000	0.000	0.000	0.000
195	C	458	LEU	0	0.015	0.004	16.360	0.026	0.026	0.000	0.000	0.000	0.000
196	C	459	LEU	0	-0.010	-0.005	16.995	0.035	0.035	0.000	0.000	0.000	0.000
197	C	460	MET	0	-0.008	-0.007	18.058	0.002	0.002	0.000	0.000	0.000	0.000
198	C	461	LEU	0	0.004	0.009	12.867	-0.008	-0.008	0.000	0.000	0.000	0.000
199	C	462	LEU	0	0.005	0.018	13.392	0.048	0.048	0.000	0.000	0.000	0.000
200	C	463	SER	0	-0.015	-0.020	13.014	0.020	0.020	0.000	0.000	0.000	0.000
201	C	464	HIS	0	-0.040	-0.012	12.171	-0.040	-0.040	0.000	0.000	0.000	0.000
202	C	465	VAL	0	0.009	0.010	7.674	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.850	0.901	8.525	-0.419	-0.419	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.025	-0.012	10.117	-0.039	-0.039	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.051	0.009	5.979	-0.124	-0.124	0.000	0.000	0.000	0.000
206	C	469	SER	0	-0.022	-0.002	5.255	-0.192	-0.192	0.000	0.000	0.000	0.000
207	C	470	ASN	0	0.013	-0.004	6.340	-0.046	-0.046	0.000	0.000	0.000	0.000
208	C	471	LYS	1	0.782	0.878	6.459	0.891	0.891	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.040	0.016	2.385	-1.539	-0.833	0.934	-0.623	-1.016	0.000
210	C	473	MET	0	-0.021	-0.008	3.128	-0.993	0.712	0.195	-0.594	-1.306	-0.011
211	C	474	GLU	-1	-0.877	-0.924	5.493	-0.800	-0.800	0.000	0.000	0.000	0.000
212	C	475	HIS	0	0.000	0.005	1.924	-16.264	-18.681	12.218	-4.125	-5.677	-0.043
213	C	476	LEU	0	0.033	0.011	2.243	-4.048	-1.043	2.584	-1.492	-4.097	0.009
214	C	477	LEU	0	0.036	0.006	3.692	-0.874	-0.457	0.040	-0.114	-0.345	0.001
215	C	478	ASN	0	-0.027	-0.008	6.172	0.351	0.351	0.000	0.000	0.000	0.000
216	C	479	MET	0	-0.045	-0.016	3.347	-0.019	0.340	0.007	-0.083	-0.283	0.000
217	C	480	LYS	1	0.843	0.916	6.171	-0.221	-0.221	0.000	0.000	0.000	0.000
218	C	481	CYS	0	-0.051	-0.031	8.797	-0.047	-0.047	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.763	0.874	9.101	0.782	0.782	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.073	-0.043	10.919	0.033	0.033	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.017	0.005	7.567	0.009	0.009	0.000	0.000	0.000	0.000
222	C	485	VAL	0	-0.026	-0.025	5.861	0.002	0.002	0.000	0.000	0.000	0.000
223	C	486	PRO	0	-0.001	0.014	9.063	0.105	0.105	0.000	0.000	0.000	0.000
224	C	487	VAL	0	0.013	0.000	6.718	-0.046	-0.046	0.000	0.000	0.000	0.000
225	C	488	TYR	0	0.017	0.002	9.346	-0.078	-0.078	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.822	-0.906	10.843	-0.174	-0.174	0.000	0.000	0.000	0.000
227	C	490	LEU	0	0.065	0.035	11.855	0.060	0.060	0.000	0.000	0.000	0.000
228	C	491	LEU	0	0.005	-0.005	4.786	-0.087	0.071	-0.001	-0.004	-0.153	0.000
229	C	492	LEU	0	-0.032	-0.013	8.895	0.173	0.173	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.938	-0.953	11.097	0.200	0.200	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.005	-0.013	9.367	-0.021	-0.021	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.040	-0.013	5.469	0.132	0.132	0.000	0.000	0.000	0.000
233	C	496	ASN	0	-0.135	-0.067	9.229	-0.088	-0.088	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.880	-0.913	12.950	0.163	0.163	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #235(C:600:EST)