FMO DATABASE

FMODB ID: P23RX

Calculation Name: 2NV7-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 4-(4-hydroxyphenyl)-1-naphthaldehyde oxime

ligand 3-letter code: 555

PDB ID: 2NV7

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	-3072780.039642
FMO2-HF: Nuclear repulsion	2976374.302613
FMO2-HF: Total energy	-96405.737029
FMO2-MP2: Total energy	-96676.266272

3D Structure

Snapshot

Ligand structure

555

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.
-81.842	-49.208	54.916	-24.280	-63.274	0.005

Interactive mode: IFIE and PIEDA for fragment #235(C:501:555)

Summations of interaction energy for fragment #235(C:501:555)

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.
-81.842	-49.208	54.916	-24.28	-63.274	-0.005

Interaction energy analysis for fragmet #235(C:501:555)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.041

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	0.797	0.899	30.265	0.092	0.092	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.158	0.076	25.997	-0.010	-0.010	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.799	-0.865	24.997	-0.101	-0.101	0.000	0.000	0.000	0.000
4	C	267	GLN	0	0.032	0.005	24.554	-0.003	-0.003	0.000	0.000	0.000	0.000
5	C	268	LEU	0	0.016	0.031	22.274	-0.017	-0.017	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.023	-0.007	19.234	-0.021	-0.021	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.019	-0.010	19.891	-0.016	-0.016	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.017	0.006	20.710	-0.021	-0.021	0.000	0.000	0.000	0.000
9	C	272	LEU	0	-0.008	0.005	16.721	-0.027	-0.027	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.013	-0.007	15.992	-0.039	-0.039	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.910	-0.953	16.447	-0.398	-0.398	0.000	0.000	0.000	0.000
12	C	275	ALA	0	0.006	0.006	15.333	-0.049	-0.049	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.781	-0.846	10.893	-0.757	-0.757	0.000	0.000	0.000	0.000
14	C	277	PRO	0	-0.002	0.008	8.037	0.040	0.040	0.000	0.000	0.000	0.000
15	C	278	PRO	0	-0.002	0.000	11.022	0.136	0.136	0.000	0.000	0.000	0.000
16	C	279	HIS	0	-0.002	-0.018	9.680	-0.364	-0.364	0.000	0.000	0.000	0.000
17	C	280	VAL	0	-0.013	0.001	6.184	0.235	0.235	0.000	0.000	0.000	0.000
18	C	281	LEU	0	0.020	0.018	7.379	-0.319	-0.319	0.000	0.000	0.000	0.000
19	C	282	ILE	0	0.027	0.023	6.292	-0.215	-0.215	0.000	0.000	0.000	0.000
20	C	283	SER	0	-0.076	-0.044	8.871	0.034	0.034	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.809	0.901	11.001	-0.358	-0.358	0.000	0.000	0.000	0.000
22	C	285	PRO	0	0.031	0.006	13.640	-0.021	-0.021	0.000	0.000	0.000	0.000
23	C	286	SER	0	-0.012	0.003	13.926	0.100	0.100	0.000	0.000	0.000	0.000
24	C	287	ALA	0	-0.017	-0.008	14.993	0.004	0.004	0.000	0.000	0.000	0.000
25	C	288	PRO	0	0.006	0.005	14.933	0.033	0.033	0.000	0.000	0.000	0.000
26	C	289	PHE	0	0.028	0.002	11.028	-0.097	-0.097	0.000	0.000	0.000	0.000
27	C	290	THR	0	0.030	0.019	11.795	0.208	0.208	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.848	-0.911	12.366	0.952	0.952	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.049	0.012	8.695	0.354	0.354	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.077	-0.034	9.093	-0.019	-0.019	0.000	0.000	0.000	0.000
31	C	294	MET	0	0.035	0.053	6.506	-0.118	-0.118	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.018	0.024	2.777	-1.484	-1.026	2.323	-0.650	-2.131	0.008
33	C	296	MET	0	0.023	0.020	5.531	-1.164	-1.164	0.000	0.000	0.000	0.000
34	C	297	SER	0	-0.064	-0.055	7.367	-0.846	-0.846	0.000	0.000	0.000	0.000
35	C	298	LEU	0	0.007	0.000	2.852	-6.969	-1.954	2.352	-1.344	-6.022	0.016
36	C	299	THR	0	0.004	-0.016	2.648	-9.192	-5.693	0.854	-1.600	-2.753	-0.021
37	C	300	LYS	1	0.857	0.932	4.508	0.254	0.424	0.000	-0.009	-0.160	0.000
38	C	301	LEU	0	-0.063	-0.022	2.282	-1.047	0.210	2.439	-0.861	-2.836	0.006
39	C	302	ALA	0	0.028	0.012	2.175	-1.953	-0.514	1.744	-0.973	-2.209	0.001
40	C	303	ASP	-1	-0.828	-0.911	4.040	-1.298	-0.992	0.014	-0.106	-0.214	0.000
41	C	304	LYS	1	0.843	0.908	7.065	2.071	2.071	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.786	-0.878	1.615	-31.858	-38.849	18.178	-7.025	-4.161	-0.072
43	C	306	LEU	0	0.039	0.025	6.034	0.791	0.791	0.000	0.000	0.000	0.000
44	C	307	VAL	0	0.014	0.012	8.552	0.444	0.444	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.031	-0.028	8.530	0.439	0.439	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.015	0.019	6.672	0.327	0.327	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.022	0.007	10.019	0.277	0.277	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.088	-0.054	12.929	0.196	0.196	0.000	0.000	0.000	0.000
49	C	312	TRP	0	-0.026	-0.004	11.000	0.069	0.069	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.063	0.018	13.066	0.122	0.122	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.868	0.929	15.065	0.581	0.581	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.787	0.908	14.975	0.724	0.724	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.023	0.002	15.389	0.051	0.051	0.000	0.000	0.000	0.000
54	C	317	PRO	0	-0.013	-0.011	19.763	0.010	0.010	0.000	0.000	0.000	0.000
55	C	318	GLY	0	-0.013	-0.021	22.839	0.010	0.010	0.000	0.000	0.000	0.000
56	C	319	PHE	0	-0.006	-0.015	17.260	0.009	0.009	0.000	0.000	0.000	0.000
57	C	320	VAL	0	0.001	0.001	21.107	-0.013	-0.013	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.871	-0.925	22.952	-0.241	-0.241	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.029	0.012	21.468	0.028	0.028	0.000	0.000	0.000	0.000
60	C	323	SER	0	-0.019	-0.040	25.073	-0.019	-0.019	0.000	0.000	0.000	0.000
61	C	324	LEU	0	0.004	-0.015	22.554	-0.018	-0.018	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.052	0.032	20.388	-0.020	-0.020	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.753	-0.809	21.135	-0.285	-0.285	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.024	-0.025	19.397	-0.051	-0.051	0.000	0.000	0.000	0.000
65	C	328	VAL	0	-0.017	0.011	16.453	-0.061	-0.061	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.916	0.949	16.549	0.232	0.232	0.000	0.000	0.000	0.000
67	C	330	LEU	0	-0.033	-0.006	17.173	0.020	0.020	0.000	0.000	0.000	0.000
68	C	331	LEU	0	0.023	0.012	11.412	0.022	0.022	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.874	-0.962	12.603	-0.488	-0.488	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.036	-0.026	13.442	0.020	0.020	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.091	-0.029	11.417	0.050	0.050	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.077	0.023	4.857	0.103	0.103	0.000	0.000	0.000	0.000
73	C	336	MET	0	0.009	0.027	3.756	-1.148	0.864	0.284	-0.463	-1.833	0.003
74	C	337	GLU	-1	-0.811	-0.913	4.838	0.463	0.599	-0.001	-0.002	-0.133	0.000
75	C	338	VAL	0	-0.034	-0.018	6.545	0.193	0.193	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.019	0.002	2.666	-3.977	-1.204	3.581	-1.571	-4.783	0.011
77	C	340	MET	0	-0.040	-0.002	2.518	-2.446	1.101	2.418	-1.276	-4.690	0.005
78	C	341	MET	0	0.004	0.004	3.376	0.190	0.171	0.015	0.175	-0.171	0.000
79	C	342	GLY	0	0.005	0.003	5.340	-0.210	-0.210	0.000	0.000	0.000	0.000
80	C	343	LEU	0	-0.006	0.010	2.695	-4.393	-1.529	1.234	-1.105	-2.993	0.013
81	C	344	MET	0	-0.019	-0.003	4.647	-1.019	-0.860	0.000	-0.023	-0.136	0.000
82	C	345	TRP	0	-0.005	-0.003	7.656	-0.175	-0.175	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.756	0.852	2.369	5.520	6.497	0.229	-0.466	-0.740	0.001
84	C	347	SER	0	-0.006	-0.013	7.747	-0.029	-0.029	0.000	0.000	0.000	0.000
85	C	348	ILE	0	0.024	0.029	10.332	-0.015	-0.015	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.861	-0.934	13.049	0.238	0.238	0.000	0.000	0.000	0.000
87	C	350	HIS	0	-0.036	-0.011	13.100	0.004	0.004	0.000	0.000	0.000	0.000
88	C	351	PRO	0	0.017	0.020	13.798	0.077	0.077	0.000	0.000	0.000	0.000
89	C	352	GLY	0	0.015	0.003	12.567	-0.007	-0.007	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.866	0.918	11.103	-0.361	-0.361	0.000	0.000	0.000	0.000
91	C	354	LEU	0	0.006	0.006	4.722	-0.148	-0.035	-0.001	-0.003	-0.109	0.000
92	C	355	ILE	0	-0.033	-0.014	8.549	0.062	0.062	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.038	0.012	2.093	-4.926	-1.710	4.450	-1.566	-6.101	0.018
94	C	357	ALA	0	0.055	0.024	4.998	-1.967	-1.881	-0.001	-0.005	-0.081	0.000
95	C	358	PRO	0	-0.001	-0.007	7.726	0.415	0.415	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.754	-0.880	10.080	-0.781	-0.781	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.014	-0.009	5.357	0.003	0.003	0.000	0.000	0.000	0.000
98	C	361	VAL	0	-0.018	0.005	8.437	0.236	0.236	0.000	0.000	0.000	0.000
99	C	362	LEU	0	0.017	0.020	6.210	0.015	0.015	0.000	0.000	0.000	0.000
100	C	363	ASP	-1	-0.811	-0.919	9.897	0.825	0.825	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.825	0.878	8.950	-0.455	-0.455	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.866	-0.923	9.955	0.791	0.791	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.719	-0.889	10.522	1.136	1.136	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.044	0.017	7.084	0.269	0.269	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.729	0.841	7.560	-0.758	-0.758	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.126	-0.042	10.011	-0.134	-0.134	0.000	0.000	0.000	0.000
107	C	370	VAL	0	0.051	0.023	6.320	-0.079	-0.079	0.000	0.000	0.000	0.000
108	C	371	GLU	-1	-0.799	-0.884	7.063	1.681	1.681	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.039	0.032	8.104	-0.057	-0.057	0.000	0.000	0.000	0.000
110	C	373	ILE	0	0.029	0.025	2.491	-2.721	-1.016	1.496	-0.675	-2.527	0.003
111	C	374	LEU	0	-0.025	-0.015	4.376	-0.688	-0.520	-0.001	-0.023	-0.145	0.000
112	C	375	GLU	-1	-0.840	-0.914	6.806	0.230	0.230	0.000	0.000	0.000	0.000
113	C	376	ILE	0	0.031	0.008	2.509	-2.025	-0.463	1.671	-0.584	-2.649	0.001
114	C	377	PHE	0	0.005	-0.007	2.630	-1.911	-0.210	0.967	-0.558	-2.110	0.006
115	C	378	ASP	-1	-0.752	-0.839	5.205	0.707	0.762	-0.001	-0.002	-0.052	0.000
116	C	379	MET	0	-0.024	0.000	6.927	-0.016	-0.016	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.021	0.025	2.350	-0.968	-0.336	1.086	-0.373	-1.346	0.000
118	C	381	LEU	0	-0.009	0.017	6.665	-0.057	-0.057	0.000	0.000	0.000	0.000
119	C	382	ALA	0	-0.014	-0.001	9.593	-0.096	-0.096	0.000	0.000	0.000	0.000
120	C	383	THR	0	-0.010	-0.031	9.739	-0.104	-0.104	0.000	0.000	0.000	0.000
121	C	384	THR	0	-0.031	-0.033	9.251	-0.029	-0.029	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.063	-0.054	11.344	-0.101	-0.101	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.816	0.905	14.408	-0.329	-0.329	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.050	0.005	10.533	-0.074	-0.074	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.865	0.934	13.789	-0.565	-0.565	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.837	-0.889	16.722	0.270	0.270	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.039	-0.013	17.389	-0.038	-0.038	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.878	0.947	18.988	-0.190	-0.190	0.000	0.000	0.000	0.000
129	C	392	LEU	0	0.005	0.026	13.472	-0.034	-0.034	0.000	0.000	0.000	0.000
130	C	393	GLN	0	-0.008	-0.018	17.326	-0.018	-0.018	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.026	0.018	13.403	-0.023	-0.023	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.862	0.904	16.287	0.108	0.108	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.724	-0.822	17.868	0.056	0.056	0.000	0.000	0.000	0.000
134	C	397	TYR	0	-0.016	-0.032	9.091	0.003	0.003	0.000	0.000	0.000	0.000
135	C	398	LEU	0	-0.020	0.004	13.574	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.032	-0.009	15.158	-0.030	-0.030	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.021	0.003	12.564	-0.009	-0.009	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.845	0.910	8.430	0.692	0.692	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.015	0.014	12.366	-0.048	-0.048	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.036	-0.028	15.694	0.002	0.002	0.000	0.000	0.000	0.000
141	C	404	ILE	0	-0.028	-0.018	9.621	0.001	0.001	0.000	0.000	0.000	0.000
142	C	405	LEU	0	0.004	0.002	13.452	-0.019	-0.019	0.000	0.000	0.000	0.000
143	C	406	LEU	0	-0.025	-0.012	14.638	-0.017	-0.017	0.000	0.000	0.000	0.000
144	C	407	ASN	0	-0.068	-0.039	17.040	0.019	0.019	0.000	0.000	0.000	0.000
145	C	408	SER	0	0.012	0.012	14.988	0.025	0.025	0.000	0.000	0.000	0.000
146	C	409	SER	0	-0.017	-0.008	16.437	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	410	MET	0	0.013	0.008	19.406	0.019	0.019	0.000	0.000	0.000	0.000
148	C	411	TYR	0	0.042	0.021	21.206	-0.020	-0.020	0.000	0.000	0.000	0.000
149	C	412	PRO	0	-0.022	-0.002	24.558	0.014	0.014	0.000	0.000	0.000	0.000
150	C	413	LEU	0	-0.053	-0.022	27.025	0.003	0.003	0.000	0.000	0.000	0.000
151	C	414	VAL	0	0.045	0.019	28.954	0.005	0.005	0.000	0.000	0.000	0.000
152	C	415	THR	0	0.022	-0.009	31.475	-0.006	-0.006	0.000	0.000	0.000	0.000
153	C	416	ALA	0	-0.031	-0.012	32.596	-0.004	-0.004	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.027	-0.015	32.196	0.004	0.004	0.000	0.000	0.000	0.000
155	C	418	GLN	0	-0.025	-0.005	27.231	0.002	0.002	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.760	-0.883	28.400	-0.165	-0.165	0.000	0.000	0.000	0.000
157	C	420	ALA	0	0.019	0.006	31.339	0.006	0.006	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.882	-0.951	31.113	-0.150	-0.150	0.000	0.000	0.000	0.000
159	C	422	SER	0	0.006	-0.009	25.754	-0.003	-0.003	0.000	0.000	0.000	0.000
160	C	423	SER	0	0.015	0.000	25.503	-0.002	-0.002	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.831	0.913	26.583	0.132	0.132	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.846	0.919	26.543	0.200	0.200	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.048	0.039	20.177	-0.001	-0.001	0.000	0.000	0.000	0.000
164	C	427	ALA	0	0.031	0.019	23.290	0.006	0.006	0.000	0.000	0.000	0.000
165	C	428	HIS	0	-0.028	-0.012	25.292	0.019	0.019	0.000	0.000	0.000	0.000
166	C	429	LEU	0	0.010	0.009	20.828	0.011	0.011	0.000	0.000	0.000	0.000
167	C	430	LEU	0	0.020	0.016	19.335	0.005	0.005	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.013	0.010	22.197	0.025	0.025	0.000	0.000	0.000	0.000
169	C	432	ALA	0	0.006	-0.003	25.178	0.011	0.011	0.000	0.000	0.000	0.000
170	C	433	VAL	0	0.006	-0.006	18.601	0.004	0.004	0.000	0.000	0.000	0.000
171	C	434	THR	0	-0.022	-0.020	21.575	0.020	0.020	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.929	-0.970	22.960	-0.052	-0.052	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.031	-0.030	22.351	0.006	0.006	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.001	0.003	18.705	0.006	0.006	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.025	0.010	22.027	0.014	0.014	0.000	0.000	0.000	0.000
176	C	439	TRP	0	0.048	0.015	25.500	0.002	0.002	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.028	-0.025	21.333	0.001	0.001	0.000	0.000	0.000	0.000
178	C	441	ILE	0	0.000	0.012	21.770	0.011	0.011	0.000	0.000	0.000	0.000
179	C	442	ALA	0	-0.010	0.011	24.978	0.007	0.007	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.828	0.906	25.949	0.062	0.062	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.076	-0.049	25.124	0.004	0.004	0.000	0.000	0.000	0.000
182	C	445	GLY	0	0.003	0.002	27.141	0.006	0.006	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.032	0.000	26.358	0.003	0.003	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.052	0.019	30.497	-0.004	-0.004	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.057	0.016	31.249	0.005	0.005	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.036	0.033	31.015	0.003	0.003	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.023	0.002	28.614	0.003	0.003	0.000	0.000	0.000	0.000
188	C	451	GLN	0	-0.013	-0.012	26.878	0.004	0.004	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.011	0.000	26.129	0.001	0.001	0.000	0.000	0.000	0.000
190	C	453	MET	0	0.000	0.001	25.480	0.008	0.008	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.755	0.844	20.695	-0.072	-0.072	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.038	0.013	21.527	0.012	0.012	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.015	0.006	21.585	0.006	0.006	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.038	-0.036	19.831	0.031	0.031	0.000	0.000	0.000	0.000
195	C	458	LEU	0	0.025	0.007	16.339	0.022	0.022	0.000	0.000	0.000	0.000
196	C	459	LEU	0	0.007	0.005	16.717	0.008	0.008	0.000	0.000	0.000	0.000
197	C	460	MET	0	-0.011	-0.001	17.887	0.007	0.007	0.000	0.000	0.000	0.000
198	C	461	LEU	0	-0.039	-0.013	13.812	0.017	0.017	0.000	0.000	0.000	0.000
199	C	462	LEU	0	0.029	0.029	13.033	0.057	0.057	0.000	0.000	0.000	0.000
200	C	463	SER	0	0.002	-0.018	12.945	0.012	0.012	0.000	0.000	0.000	0.000
201	C	464	HIS	0	-0.045	-0.014	12.595	0.040	0.040	0.000	0.000	0.000	0.000
202	C	465	VAL	0	0.039	0.013	7.255	0.076	0.076	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.835	0.915	8.729	0.128	0.128	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.045	-0.014	10.406	-0.068	-0.068	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.018	0.003	6.189	-0.038	-0.038	0.000	0.000	0.000	0.000
206	C	469	SER	0	0.037	-0.020	5.621	0.255	0.255	0.000	0.000	0.000	0.000
207	C	470	ASN	0	0.022	0.016	6.673	-0.252	-0.252	0.000	0.000	0.000	0.000
208	C	471	LYS	1	0.800	0.888	5.784	-0.391	-0.391	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.003	-0.002	3.414	-1.184	-0.083	0.205	-0.482	-0.824	0.004
210	C	473	MET	0	0.004	-0.003	2.779	-6.461	-4.225	0.351	-0.979	-1.608	-0.013
211	C	474	GLU	-1	-0.870	-0.912	5.487	-0.053	-0.053	0.000	0.000	0.000	0.000
212	C	475	HIS	0	0.022	-0.015	2.930	-0.086	1.484	0.189	-0.452	-1.309	0.000
213	C	476	LEU	0	0.039	0.017	2.125	-1.873	-0.339	7.330	-2.574	-6.290	-0.002
214	C	477	LEU	0	0.031	0.023	3.081	2.583	0.836	0.238	1.783	-0.274	0.001
215	C	478	ASN	0	-0.039	-0.025	5.206	-0.043	-0.043	0.000	0.000	0.000	0.000
216	C	479	MET	0	-0.045	-0.023	2.504	-1.456	-0.865	1.274	-0.458	-1.407	0.006
217	C	480	LYS	1	0.875	0.945	5.257	0.178	0.260	-0.001	-0.002	-0.079	0.000
218	C	481	CYS	0	-0.077	-0.041	7.889	-0.015	-0.015	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.762	0.867	8.200	-1.232	-1.232	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.060	-0.026	9.803	-0.043	-0.043	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.017	-0.001	6.849	-0.061	-0.061	0.000	0.000	0.000	0.000
222	C	485	VAL	0	-0.017	-0.014	4.372	0.098	0.304	0.000	-0.013	-0.192	0.000
223	C	486	PRO	0	-0.021	-0.001	7.646	-0.179	-0.179	0.000	0.000	0.000	0.000
224	C	487	VAL	0	0.004	-0.003	6.963	-0.451	-0.451	0.000	0.000	0.000	0.000
225	C	488	TYR	0	-0.009	-0.009	7.702	0.293	0.293	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.858	-0.926	10.227	-0.934	-0.934	0.000	0.000	0.000	0.000
227	C	490	LEU	0	0.012	0.012	11.151	0.059	0.059	0.000	0.000	0.000	0.000
228	C	491	LEU	0	-0.036	-0.037	4.270	-0.340	-0.119	0.000	-0.015	-0.206	0.000
229	C	492	LEU	0	-0.056	-0.026	8.185	-0.013	-0.013	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.979	-0.985	10.271	-0.597	-0.597	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.020	-0.019	9.668	0.145	0.145	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.020	0.007	5.886	0.027	0.027	0.000	0.000	0.000	0.000
233	C	496	ASN	0	-0.051	-0.033	9.381	0.133	0.133	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.910	-0.938	10.791	-0.505	-0.505	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(C:501:555)