FMO DATABASE

FMODB ID: XQGYX

Calculation Name: 4J24-C-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: estradiol

ligand 3-letter code: EST

PDB ID: 4J24

Chain ID: C

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	-3051632.178228
FMO2-HF: Nuclear repulsion	2955236.348194
FMO2-HF: Total energy	-96395.830034
FMO2-MP2: Total energy	-96666.287196

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.
-83.289	-63.767	76.441	-27.702	-68.262	0.091

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

Summations of interaction energy for fragment #235(J: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.
-83.289	-63.767	76.441	-27.702	-68.262	-0.091

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.089 / q_NPA : -0.082

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	J	264	SER	1	0.843	0.904	30.207	-0.009	-0.009	0.000	0.000	0.000	0.000
2	J	265	PRO	0	0.161	0.063	27.023	-0.003	-0.003	0.000	0.000	0.000	0.000
3	J	266	GLU	-1	-0.778	-0.870	25.505	0.050	0.050	0.000	0.000	0.000	0.000
4	J	267	GLN	0	0.049	0.021	25.185	0.002	0.002	0.000	0.000	0.000	0.000
5	J	268	LEU	0	0.027	0.043	23.282	-0.004	-0.004	0.000	0.000	0.000	0.000
6	J	269	VAL	0	0.031	-0.010	19.813	-0.004	-0.004	0.000	0.000	0.000	0.000
7	J	270	LEU	0	-0.067	-0.009	20.525	0.012	0.012	0.000	0.000	0.000	0.000
8	J	271	THR	0	0.026	0.002	20.689	-0.006	-0.006	0.000	0.000	0.000	0.000
9	J	272	LEU	0	-0.015	-0.020	17.612	-0.013	-0.013	0.000	0.000	0.000	0.000
10	J	273	LEU	0	-0.028	-0.005	16.186	0.013	0.013	0.000	0.000	0.000	0.000
11	J	274	GLU	-1	-0.844	-0.943	16.144	-0.017	-0.017	0.000	0.000	0.000	0.000
12	J	275	ALA	0	0.007	0.006	15.736	-0.030	-0.030	0.000	0.000	0.000	0.000
13	J	276	GLU	-1	-0.781	-0.849	11.052	0.048	0.048	0.000	0.000	0.000	0.000
14	J	277	PRO	0	-0.013	0.006	8.050	-0.002	-0.002	0.000	0.000	0.000	0.000
15	J	278	PRO	0	-0.031	-0.014	10.650	0.101	0.101	0.000	0.000	0.000	0.000
16	J	279	HIS	0	-0.009	-0.014	7.201	-0.229	-0.229	0.000	0.000	0.000	0.000
17	J	280	VAL	0	-0.025	-0.005	5.467	0.271	0.271	0.000	0.000	0.000	0.000
18	J	281	LEU	0	0.009	0.012	7.229	0.192	0.192	0.000	0.000	0.000	0.000
19	J	282	ILE	0	-0.077	-0.056	6.586	-0.258	-0.258	0.000	0.000	0.000	0.000
20	J	283	SER	0	-0.017	-0.025	9.369	0.148	0.148	0.000	0.000	0.000	0.000
21	J	284	ARG	1	0.753	0.844	11.658	-0.560	-0.560	0.000	0.000	0.000	0.000
22	J	285	PRO	0	-0.007	0.005	11.578	-0.076	-0.076	0.000	0.000	0.000	0.000
23	J	286	SER	0	-0.023	-0.006	14.749	0.011	0.011	0.000	0.000	0.000	0.000
24	J	287	ALA	0	-0.009	-0.009	16.652	-0.032	-0.032	0.000	0.000	0.000	0.000
25	J	288	PRO	0	-0.008	-0.009	15.734	0.041	0.041	0.000	0.000	0.000	0.000
26	J	289	PHE	0	0.006	0.010	10.176	0.016	0.016	0.000	0.000	0.000	0.000
27	J	290	THR	0	0.017	0.008	12.531	-0.050	-0.050	0.000	0.000	0.000	0.000
28	J	291	GLU	-1	-0.701	-0.846	7.990	0.067	0.067	0.000	0.000	0.000	0.000
29	J	292	ALA	0	0.079	0.030	8.248	0.264	0.264	0.000	0.000	0.000	0.000
30	J	293	SER	0	-0.064	-0.033	9.482	0.104	0.104	0.000	0.000	0.000	0.000
31	J	294	MET	0	0.056	0.033	5.563	-0.001	-0.001	0.000	0.000	0.000	0.000
32	J	295	MET	0	0.052	0.035	2.390	-3.298	-1.825	2.349	-0.813	-3.009	0.007
33	J	296	MET	0	0.026	0.041	5.556	-0.064	-0.064	0.000	0.000	0.000	0.000
34	J	297	SER	0	-0.046	-0.026	7.532	-0.340	-0.340	0.000	0.000	0.000	0.000
35	J	298	LEU	0	0.015	-0.005	2.227	-3.642	-1.051	2.814	-0.870	-4.534	0.002
36	J	299	THR	0	0.000	-0.023	2.731	-5.381	-2.651	0.644	-1.184	-2.190	-0.017
37	J	300	LYS	1	0.893	0.941	4.410	-0.907	-0.758	0.000	-0.008	-0.141	0.000
38	J	301	LEU	0	-0.024	0.001	2.184	-1.328	0.060	2.868	-0.998	-3.258	0.006
39	J	302	ALA	0	0.047	0.011	2.297	-3.118	-1.071	1.573	-1.105	-2.514	0.004
40	J	303	ASP	-1	-0.837	-0.919	3.489	-0.282	-0.141	0.043	0.083	-0.267	0.001
41	J	304	LYS	1	0.863	0.939	6.707	0.917	0.917	0.000	0.000	0.000	0.000
42	J	305	GLU	-1	-0.780	-0.867	1.566	-25.496	-36.454	23.250	-8.303	-3.989	-0.071
43	J	306	LEU	0	0.037	0.029	5.652	0.603	0.603	0.000	0.000	0.000	0.000
44	J	307	VAL	0	0.014	0.006	8.148	0.213	0.213	0.000	0.000	0.000	0.000
45	J	308	HIS	0	-0.034	-0.040	8.366	0.240	0.240	0.000	0.000	0.000	0.000
46	J	309	MET	0	0.002	0.037	8.101	0.175	0.175	0.000	0.000	0.000	0.000
47	J	310	ILE	0	0.016	0.012	9.843	0.135	0.135	0.000	0.000	0.000	0.000
48	J	311	SER	0	-0.057	-0.028	12.459	0.084	0.084	0.000	0.000	0.000	0.000
49	J	312	TRP	0	0.008	-0.002	11.247	0.057	0.057	0.000	0.000	0.000	0.000
50	J	313	ALA	0	0.052	0.016	13.167	0.052	0.052	0.000	0.000	0.000	0.000
51	J	314	LYS	1	0.859	0.921	15.066	0.137	0.137	0.000	0.000	0.000	0.000
52	J	315	LYS	1	0.817	0.930	14.706	0.188	0.188	0.000	0.000	0.000	0.000
53	J	316	ILE	0	-0.024	0.004	15.159	0.019	0.019	0.000	0.000	0.000	0.000
54	J	317	PRO	0	-0.011	-0.022	19.320	-0.001	-0.001	0.000	0.000	0.000	0.000
55	J	318	GLY	0	0.025	0.011	23.155	0.005	0.005	0.000	0.000	0.000	0.000
56	J	319	PHE	0	0.054	0.020	17.517	0.000	0.000	0.000	0.000	0.000	0.000
57	J	320	VAL	0	-0.025	-0.016	21.200	-0.004	-0.004	0.000	0.000	0.000	0.000
58	J	321	GLU	-1	-0.904	-0.942	22.908	-0.034	-0.034	0.000	0.000	0.000	0.000
59	J	322	LEU	0	-0.001	0.022	21.399	0.004	0.004	0.000	0.000	0.000	0.000
60	J	323	SER	0	-0.026	-0.039	24.961	-0.004	-0.004	0.000	0.000	0.000	0.000
61	J	324	LEU	0	0.015	-0.006	22.758	-0.003	-0.003	0.000	0.000	0.000	0.000
62	J	325	PHE	0	0.044	0.020	22.607	-0.004	-0.004	0.000	0.000	0.000	0.000
63	J	326	ASP	-1	-0.755	-0.806	21.321	-0.054	-0.054	0.000	0.000	0.000	0.000
64	J	327	GLN	0	-0.096	-0.051	19.210	-0.012	-0.012	0.000	0.000	0.000	0.000
65	J	328	VAL	0	0.029	0.024	17.250	-0.015	-0.015	0.000	0.000	0.000	0.000
66	J	329	ARG	1	0.889	0.931	16.656	0.061	0.061	0.000	0.000	0.000	0.000
67	J	330	LEU	0	-0.037	-0.019	16.664	0.000	0.000	0.000	0.000	0.000	0.000
68	J	331	LEU	0	0.001	-0.005	13.180	0.010	0.010	0.000	0.000	0.000	0.000
69	J	332	GLU	-1	-0.869	-0.953	12.401	-0.042	-0.042	0.000	0.000	0.000	0.000
70	J	333	SER	0	-0.037	-0.007	11.795	0.001	0.001	0.000	0.000	0.000	0.000
71	J	334	CYS	0	-0.066	-0.019	11.008	-0.012	-0.012	0.000	0.000	0.000	0.000
72	J	335	TRP	0	0.056	0.009	4.571	-0.183	0.103	-0.001	-0.005	-0.281	0.000
73	J	336	MET	0	0.004	0.027	2.509	-1.634	-0.754	2.899	-0.567	-3.213	-0.001
74	J	337	GLU	-1	-0.791	-0.890	4.550	0.011	0.190	-0.001	-0.009	-0.170	0.000
75	J	338	VAL	0	-0.039	-0.021	6.731	0.224	0.224	0.000	0.000	0.000	0.000
76	J	339	LEU	0	0.002	0.012	2.652	-3.979	-0.673	2.560	-1.429	-4.437	0.012
77	J	340	MET	0	-0.033	0.003	2.267	-1.741	0.733	4.570	-1.444	-5.601	-0.007
78	J	341	MET	0	-0.010	-0.006	3.608	0.001	0.118	0.006	0.069	-0.191	0.000
79	J	342	GLY	0	-0.003	0.003	5.227	-0.279	-0.279	0.000	0.000	0.000	0.000
80	J	343	LEU	0	0.010	0.016	2.324	-3.425	-1.896	3.725	-1.185	-4.069	0.005
81	J	344	MET	0	-0.022	-0.003	4.366	-1.056	-0.855	0.000	-0.035	-0.167	0.000
82	J	345	TRP	0	-0.027	-0.014	7.197	-0.220	-0.220	0.000	0.000	0.000	0.000
83	J	346	ARG	1	0.746	0.838	2.759	0.317	1.125	0.145	-0.295	-0.658	0.001
84	J	347	SER	0	0.009	-0.010	7.421	-0.069	-0.069	0.000	0.000	0.000	0.000
85	J	348	ILE	0	0.008	0.019	10.056	-0.131	-0.131	0.000	0.000	0.000	0.000
86	J	349	ASP	-1	-0.876	-0.942	12.814	0.350	0.350	0.000	0.000	0.000	0.000
87	J	350	HIS	0	-0.056	-0.028	12.496	-0.059	-0.059	0.000	0.000	0.000	0.000
88	J	351	PRO	0	-0.023	-0.012	13.385	0.031	0.031	0.000	0.000	0.000	0.000
89	J	352	GLY	0	-0.007	-0.003	13.317	0.009	0.009	0.000	0.000	0.000	0.000
90	J	353	LYS	1	0.825	0.891	11.134	-0.471	-0.471	0.000	0.000	0.000	0.000
91	J	354	LEU	0	-0.001	0.006	4.731	-0.177	-0.033	-0.001	-0.004	-0.140	0.000
92	J	355	ILE	0	-0.013	0.000	7.963	0.072	0.072	0.000	0.000	0.000	0.000
93	J	356	PHE	0	0.024	0.001	2.096	-4.766	-1.719	4.454	-1.487	-6.014	0.011
94	J	357	ALA	0	0.043	0.029	5.041	-1.026	-0.916	-0.001	-0.005	-0.104	0.000
95	J	358	PRO	0	-0.014	-0.016	7.756	0.154	0.154	0.000	0.000	0.000	0.000
96	J	359	ASP	-1	-0.766	-0.871	10.888	0.074	0.074	0.000	0.000	0.000	0.000
97	J	360	LEU	0	-0.025	-0.010	6.534	-0.019	-0.019	0.000	0.000	0.000	0.000
98	J	361	VAL	0	0.032	0.033	8.900	0.377	0.377	0.000	0.000	0.000	0.000
99	J	362	LEU	0	-0.023	-0.007	6.415	-0.173	-0.173	0.000	0.000	0.000	0.000
100	J	363	ASP	-1	-0.784	-0.883	9.968	0.491	0.491	0.000	0.000	0.000	0.000
101	J	364	ARG	1	0.790	0.846	9.938	-0.017	-0.017	0.000	0.000	0.000	0.000
102	J	365	ASP	-1	-0.807	-0.904	10.488	0.007	0.007	0.000	0.000	0.000	0.000
103	J	366	GLU	-1	-0.738	-0.839	10.697	0.581	0.581	0.000	0.000	0.000	0.000
104	J	367	GLY	0	0.021	0.011	8.017	0.019	0.019	0.000	0.000	0.000	0.000
105	J	368	LYS	1	0.810	0.889	8.453	-0.260	-0.260	0.000	0.000	0.000	0.000
106	J	369	CYS	0	-0.082	-0.029	9.311	-0.022	-0.022	0.000	0.000	0.000	0.000
107	J	370	VAL	0	0.002	-0.006	4.641	-0.021	0.108	-0.001	-0.003	-0.125	0.000
108	J	371	GLU	-1	-0.813	-0.894	7.665	-0.794	-0.794	0.000	0.000	0.000	0.000
109	J	372	GLY	0	0.035	0.017	6.628	-0.514	-0.514	0.000	0.000	0.000	0.000
110	J	373	ILE	0	-0.016	0.011	2.165	-1.436	-0.734	2.692	-0.516	-2.877	0.001
111	J	374	LEU	0	-0.015	-0.010	4.657	0.081	0.195	-0.001	-0.004	-0.110	0.000
112	J	375	GLU	-1	-0.862	-0.932	6.937	-0.982	-0.982	0.000	0.000	0.000	0.000
113	J	376	ILE	0	0.028	-0.003	2.520	-1.356	-0.299	2.084	-0.437	-2.704	0.000
114	J	377	PHE	0	0.007	-0.006	3.948	0.001	0.596	0.001	-0.045	-0.552	0.000
115	J	378	ASP	-1	-0.743	-0.835	6.134	0.188	0.188	0.000	0.000	0.000	0.000
116	J	379	MET	0	-0.064	-0.008	6.868	0.119	0.119	0.000	0.000	0.000	0.000
117	J	380	LEU	0	0.046	0.024	2.362	-0.937	-0.124	1.212	-0.285	-1.740	-0.002
118	J	381	LEU	0	0.027	0.035	6.679	0.084	0.084	0.000	0.000	0.000	0.000
119	J	382	ALA	0	0.000	0.017	9.645	-0.012	-0.012	0.000	0.000	0.000	0.000
120	J	383	THR	0	-0.039	-0.035	9.007	-0.037	-0.037	0.000	0.000	0.000	0.000
121	J	384	THR	0	0.003	-0.013	8.194	0.069	0.069	0.000	0.000	0.000	0.000
122	J	385	SER	0	-0.059	-0.030	10.560	-0.036	-0.036	0.000	0.000	0.000	0.000
123	J	386	ARG	1	0.933	0.968	12.545	-0.059	-0.059	0.000	0.000	0.000	0.000
124	J	387	PHE	0	0.031	0.002	9.978	-0.048	-0.048	0.000	0.000	0.000	0.000
125	J	388	ARG	1	0.853	0.934	13.439	-0.434	-0.434	0.000	0.000	0.000	0.000
126	J	389	GLU	-1	-0.945	-0.984	16.718	0.130	0.130	0.000	0.000	0.000	0.000
127	J	390	LEU	0	-0.015	-0.011	17.572	-0.024	-0.024	0.000	0.000	0.000	0.000
128	J	391	LYS	1	0.868	0.942	18.985	-0.150	-0.150	0.000	0.000	0.000	0.000
129	J	392	LEU	0	-0.007	0.020	13.526	-0.022	-0.022	0.000	0.000	0.000	0.000
130	J	393	GLN	0	-0.004	-0.016	17.366	0.017	0.017	0.000	0.000	0.000	0.000
131	J	394	HIS	0	0.078	0.041	13.733	0.030	0.030	0.000	0.000	0.000	0.000
132	J	395	LYS	1	0.856	0.909	16.285	-0.053	-0.053	0.000	0.000	0.000	0.000
133	J	396	GLU	-1	-0.728	-0.829	17.844	0.122	0.122	0.000	0.000	0.000	0.000
134	J	397	TYR	0	-0.011	-0.028	9.334	0.027	0.027	0.000	0.000	0.000	0.000
135	J	398	LEU	0	-0.044	0.001	13.391	0.011	0.011	0.000	0.000	0.000	0.000
136	J	399	CYS	0	-0.032	-0.010	15.063	-0.023	-0.023	0.000	0.000	0.000	0.000
137	J	400	VAL	0	0.032	0.008	12.929	-0.017	-0.017	0.000	0.000	0.000	0.000
138	J	401	LYS	1	0.845	0.914	8.622	-0.163	-0.163	0.000	0.000	0.000	0.000
139	J	402	ALA	0	0.013	0.009	12.439	-0.031	-0.031	0.000	0.000	0.000	0.000
140	J	403	MET	0	-0.030	-0.023	15.654	-0.016	-0.016	0.000	0.000	0.000	0.000
141	J	404	ILE	0	-0.029	-0.009	10.026	-0.015	-0.015	0.000	0.000	0.000	0.000
142	J	405	LEU	0	0.012	0.000	13.836	-0.026	-0.026	0.000	0.000	0.000	0.000
143	J	406	LEU	0	-0.043	-0.015	14.987	-0.021	-0.021	0.000	0.000	0.000	0.000
144	J	407	ASN	0	-0.040	-0.023	17.127	-0.006	-0.006	0.000	0.000	0.000	0.000
145	J	408	SER	0	0.001	0.014	14.766	-0.016	-0.016	0.000	0.000	0.000	0.000
146	J	409	SER	0	0.025	-0.003	15.717	-0.023	-0.023	0.000	0.000	0.000	0.000
147	J	410	MET	0	-0.025	0.000	18.514	0.007	0.007	0.000	0.000	0.000	0.000
148	J	411	TYR	0	0.027	0.006	19.497	-0.006	-0.006	0.000	0.000	0.000	0.000
149	J	412	PRO	0	-0.012	0.008	23.337	0.007	0.007	0.000	0.000	0.000	0.000
150	J	413	LEU	0	-0.009	-0.008	26.369	-0.002	-0.002	0.000	0.000	0.000	0.000
151	J	414	VAL	0	0.018	0.010	29.663	0.002	0.002	0.000	0.000	0.000	0.000
152	J	415	THR	0	-0.021	-0.010	33.195	0.001	0.001	0.000	0.000	0.000	0.000
153	J	416	ALA	0	-0.005	-0.010	33.842	-0.002	-0.002	0.000	0.000	0.000	0.000
154	J	417	THR	0	-0.007	-0.010	32.269	0.001	0.001	0.000	0.000	0.000	0.000
155	J	418	GLN	0	0.020	0.017	35.327	0.001	0.001	0.000	0.000	0.000	0.000
156	J	419	ASP	-1	-0.779	-0.868	32.119	-0.032	-0.032	0.000	0.000	0.000	0.000
157	J	420	ALA	0	0.023	0.020	31.373	0.002	0.002	0.000	0.000	0.000	0.000
158	J	421	ASP	-1	-0.776	-0.897	31.248	-0.032	-0.032	0.000	0.000	0.000	0.000
159	J	422	SER	0	-0.031	-0.041	25.782	-0.002	-0.002	0.000	0.000	0.000	0.000
160	J	423	SER	0	-0.063	-0.040	27.387	0.001	0.001	0.000	0.000	0.000	0.000
161	J	424	ARG	1	0.837	0.894	27.915	0.031	0.031	0.000	0.000	0.000	0.000
162	J	425	LYS	1	0.798	0.904	27.305	0.037	0.037	0.000	0.000	0.000	0.000
163	J	426	LEU	0	0.039	0.016	21.184	0.003	0.003	0.000	0.000	0.000	0.000
164	J	427	ALA	0	0.013	0.006	24.342	0.004	0.004	0.000	0.000	0.000	0.000
165	J	428	HIS	0	-0.018	-0.007	26.580	0.004	0.004	0.000	0.000	0.000	0.000
166	J	429	LEU	0	-0.001	-0.012	21.550	0.004	0.004	0.000	0.000	0.000	0.000
167	J	430	LEU	0	0.005	0.011	20.425	0.008	0.008	0.000	0.000	0.000	0.000
168	J	431	ASN	0	-0.016	0.012	23.019	0.007	0.007	0.000	0.000	0.000	0.000
169	J	432	ALA	0	0.062	0.035	25.385	0.006	0.006	0.000	0.000	0.000	0.000
170	J	433	VAL	0	-0.036	-0.024	18.809	0.006	0.006	0.000	0.000	0.000	0.000
171	J	434	THR	0	-0.007	-0.013	21.725	0.014	0.014	0.000	0.000	0.000	0.000
172	J	435	ASP	-1	-0.911	-0.964	23.240	0.015	0.015	0.000	0.000	0.000	0.000
173	J	436	ALA	0	-0.068	-0.036	22.694	0.004	0.004	0.000	0.000	0.000	0.000
174	J	437	LEU	0	0.023	0.007	18.906	0.008	0.008	0.000	0.000	0.000	0.000
175	J	438	VAL	0	0.021	0.009	22.245	0.006	0.006	0.000	0.000	0.000	0.000
176	J	439	TRP	0	-0.021	-0.002	24.253	0.002	0.002	0.000	0.000	0.000	0.000
177	J	440	VAL	0	-0.044	-0.035	21.243	0.001	0.001	0.000	0.000	0.000	0.000
178	J	441	ILE	0	0.008	0.018	21.981	0.005	0.005	0.000	0.000	0.000	0.000
179	J	442	ALA	0	-0.005	0.017	24.988	0.000	0.000	0.000	0.000	0.000	0.000
180	J	443	LYS	1	0.795	0.890	26.130	-0.056	-0.056	0.000	0.000	0.000	0.000
181	J	444	SER	0	-0.041	-0.029	25.125	0.003	0.003	0.000	0.000	0.000	0.000
182	J	445	GLY	0	-0.007	-0.004	27.128	0.001	0.001	0.000	0.000	0.000	0.000
183	J	446	ILE	0	-0.018	0.008	26.528	-0.005	-0.005	0.000	0.000	0.000	0.000
184	J	447	SER	0	0.051	0.018	30.658	-0.003	-0.003	0.000	0.000	0.000	0.000
185	J	448	SER	0	0.065	0.024	31.570	0.002	0.002	0.000	0.000	0.000	0.000
186	J	449	GLN	0	0.056	0.030	31.465	0.004	0.004	0.000	0.000	0.000	0.000
187	J	450	GLN	0	0.011	-0.001	28.699	0.005	0.005	0.000	0.000	0.000	0.000
188	J	451	GLN	0	-0.033	-0.020	27.294	0.004	0.004	0.000	0.000	0.000	0.000
189	J	452	SER	0	0.005	-0.003	26.506	0.002	0.002	0.000	0.000	0.000	0.000
190	J	453	MET	0	-0.011	0.001	25.861	-0.001	-0.001	0.000	0.000	0.000	0.000
191	J	454	ARG	1	0.766	0.848	20.715	-0.122	-0.122	0.000	0.000	0.000	0.000
192	J	455	LEU	0	0.032	0.012	21.976	0.009	0.009	0.000	0.000	0.000	0.000
193	J	456	ALA	0	0.018	0.007	21.945	0.001	0.001	0.000	0.000	0.000	0.000
194	J	457	ASN	0	-0.051	-0.045	20.419	-0.006	-0.006	0.000	0.000	0.000	0.000
195	J	458	LEU	0	0.022	0.007	16.653	0.005	0.005	0.000	0.000	0.000	0.000
196	J	459	LEU	0	0.002	-0.003	17.147	0.005	0.005	0.000	0.000	0.000	0.000
197	J	460	MET	0	-0.011	0.000	18.081	-0.016	-0.016	0.000	0.000	0.000	0.000
198	J	461	LEU	0	-0.018	0.001	14.015	-0.023	-0.023	0.000	0.000	0.000	0.000
199	J	462	LEU	0	0.032	0.028	13.299	0.007	0.007	0.000	0.000	0.000	0.000
200	J	463	SER	0	-0.047	-0.029	13.092	-0.029	-0.029	0.000	0.000	0.000	0.000
201	J	464	HIS	0	0.003	-0.002	12.196	-0.067	-0.067	0.000	0.000	0.000	0.000
202	J	465	VAL	0	0.007	0.005	7.620	-0.043	-0.043	0.000	0.000	0.000	0.000
203	J	466	ARG	1	0.812	0.881	8.425	0.025	0.025	0.000	0.000	0.000	0.000
204	J	467	HIS	0	-0.026	-0.007	10.075	-0.071	-0.071	0.000	0.000	0.000	0.000
205	J	468	ALA	0	0.032	-0.001	5.943	-0.188	-0.188	0.000	0.000	0.000	0.000
206	J	469	SER	0	0.011	-0.005	5.181	-0.594	-0.473	-0.001	-0.004	-0.116	0.000
207	J	470	ASN	0	0.014	0.003	6.159	-0.198	-0.198	0.000	0.000	0.000	0.000
208	J	471	LYS	1	0.826	0.913	5.913	1.098	1.098	0.000	0.000	0.000	0.000
209	J	472	GLY	0	0.010	-0.007	2.457	-2.174	-1.313	0.943	-0.664	-1.140	0.000
210	J	473	MET	0	0.006	0.010	2.838	-2.132	-0.475	0.414	-0.588	-1.482	-0.013
211	J	474	GLU	-1	-0.828	-0.908	5.351	-1.037	-0.965	-0.001	-0.003	-0.068	0.000
212	J	475	HIS	0	-0.038	-0.014	2.015	-11.647	-13.792	11.596	-3.453	-5.997	-0.036
213	J	476	LEU	0	0.024	0.008	2.055	-2.129	-0.062	5.549	-1.906	-5.710	0.005
214	J	477	LEU	0	0.017	0.015	3.576	-0.246	0.162	0.051	-0.098	-0.361	0.001
215	J	478	ASN	0	-0.033	-0.020	5.832	0.521	0.521	0.000	0.000	0.000	0.000
216	J	479	MET	0	-0.056	-0.023	3.738	0.103	0.532	0.007	-0.102	-0.333	0.000
217	J	480	LYS	1	0.808	0.902	6.246	-0.262	-0.262	0.000	0.000	0.000	0.000
218	J	481	CYS	0	-0.041	-0.010	8.841	-0.075	-0.075	0.000	0.000	0.000	0.000
219	J	482	LYS	1	0.758	0.855	8.322	0.236	0.236	0.000	0.000	0.000	0.000
220	J	483	ASN	0	-0.073	-0.034	10.977	0.023	0.023	0.000	0.000	0.000	0.000
221	J	484	VAL	0	-0.020	0.003	7.739	0.011	0.011	0.000	0.000	0.000	0.000
222	J	485	VAL	0	-0.042	-0.034	5.753	0.051	0.051	0.000	0.000	0.000	0.000
223	J	486	PRO	0	-0.022	0.007	9.253	-0.003	-0.003	0.000	0.000	0.000	0.000
224	J	487	VAL	0	0.009	-0.001	6.247	0.023	0.023	0.000	0.000	0.000	0.000
225	J	488	TYR	0	-0.018	-0.016	8.912	-0.108	-0.108	0.000	0.000	0.000	0.000
226	J	489	ASP	-1	-0.869	-0.945	11.257	-0.019	-0.019	0.000	0.000	0.000	0.000
227	J	490	LEU	0	0.024	0.032	11.317	0.029	0.029	0.000	0.000	0.000	0.000
228	J	491	LEU	0	0.000	-0.015	5.031	0.082	0.082	0.000	0.000	0.000	0.000
229	J	492	LEU	0	-0.060	-0.032	8.742	0.156	0.156	0.000	0.000	0.000	0.000
230	J	493	GLU	-1	-0.913	-0.967	11.039	-0.040	-0.040	0.000	0.000	0.000	0.000
231	J	494	MET	0	-0.064	-0.036	9.745	-0.010	-0.010	0.000	0.000	0.000	0.000
232	J	495	LEU	0	0.018	0.011	5.323	0.083	0.083	0.000	0.000	0.000	0.000
233	J	496	ASN	0	-0.040	-0.016	9.435	0.031	0.031	0.000	0.000	0.000	0.000
234	J	497	ALA	-1	-0.903	-0.930	10.989	-0.140	-0.140	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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