FMO DATABASE

FMODB ID: X6KZP

Calculation Name: 2NV7-B-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: B

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	-3069725.56819
FMO2-HF: Nuclear repulsion	2973319.743386
FMO2-HF: Total energy	-96405.824804
FMO2-MP2: Total energy	-96676.375457

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.
-81.196	-54.102	63.382	-27.335	-63.140	-0.018

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

Summations of interaction energy for fragment #235(D: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.
-81.196	-54.102	63.382	-27.335	-63.14	0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.045

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	D	264	SER	1	0.766	0.868	28.046	0.161	0.161	0.000	0.000	0.000	0.000
2	D	265	PRO	0	0.077	0.036	25.908	-0.016	-0.016	0.000	0.000	0.000	0.000
3	D	266	GLU	-1	-0.743	-0.877	23.870	-0.225	-0.225	0.000	0.000	0.000	0.000
4	D	267	GLN	0	0.049	0.037	24.269	-0.015	-0.015	0.000	0.000	0.000	0.000
5	D	268	LEU	0	0.027	0.037	20.835	-0.027	-0.027	0.000	0.000	0.000	0.000
6	D	269	VAL	0	0.015	0.004	19.751	-0.033	-0.033	0.000	0.000	0.000	0.000
7	D	270	LEU	0	-0.022	-0.028	19.267	-0.034	-0.034	0.000	0.000	0.000	0.000
8	D	271	THR	0	-0.012	-0.012	19.916	-0.032	-0.032	0.000	0.000	0.000	0.000
9	D	272	LEU	0	-0.001	-0.002	15.509	-0.045	-0.045	0.000	0.000	0.000	0.000
10	D	273	LEU	0	-0.026	-0.014	15.179	-0.065	-0.065	0.000	0.000	0.000	0.000
11	D	274	GLU	-1	-0.887	-0.925	15.760	-0.546	-0.546	0.000	0.000	0.000	0.000
12	D	275	ALA	0	-0.013	0.011	14.775	-0.041	-0.041	0.000	0.000	0.000	0.000
13	D	276	GLU	-1	-0.783	-0.854	10.315	-0.961	-0.961	0.000	0.000	0.000	0.000
14	D	277	PRO	0	0.029	0.023	6.672	0.006	0.006	0.000	0.000	0.000	0.000
15	D	278	PRO	0	0.007	0.017	9.039	-0.009	-0.009	0.000	0.000	0.000	0.000
16	D	279	HIS	0	-0.050	-0.048	7.640	-0.147	-0.147	0.000	0.000	0.000	0.000
17	D	280	VAL	0	0.040	0.021	6.233	0.409	0.409	0.000	0.000	0.000	0.000
18	D	281	LEU	0	0.013	0.008	8.203	0.180	0.180	0.000	0.000	0.000	0.000
19	D	282	ILE	0	-0.032	-0.021	6.176	-0.114	-0.114	0.000	0.000	0.000	0.000
20	D	283	SER	0	-0.009	-0.025	9.549	-0.011	-0.011	0.000	0.000	0.000	0.000
21	D	284	ARG	1	0.763	0.846	11.454	-0.083	-0.083	0.000	0.000	0.000	0.000
22	D	285	PRO	0	-0.004	0.015	12.563	-0.015	-0.015	0.000	0.000	0.000	0.000
23	D	286	SER	0	-0.011	-0.019	15.576	0.035	0.035	0.000	0.000	0.000	0.000
24	D	287	ALA	0	-0.027	-0.015	17.825	0.023	0.023	0.000	0.000	0.000	0.000
25	D	288	PRO	0	0.000	-0.005	16.456	-0.004	-0.004	0.000	0.000	0.000	0.000
26	D	289	PHE	0	0.010	0.013	10.562	-0.003	-0.003	0.000	0.000	0.000	0.000
27	D	290	THR	0	0.015	0.001	12.494	0.060	0.060	0.000	0.000	0.000	0.000
28	D	291	GLU	-1	-0.717	-0.845	7.876	1.923	1.923	0.000	0.000	0.000	0.000
29	D	292	ALA	0	0.075	0.025	7.929	0.103	0.103	0.000	0.000	0.000	0.000
30	D	293	SER	0	-0.062	-0.029	8.883	-0.276	-0.276	0.000	0.000	0.000	0.000
31	D	294	MET	0	0.046	0.026	6.278	-0.134	-0.134	0.000	0.000	0.000	0.000
32	D	295	MET	0	0.027	0.026	3.036	-3.266	-0.694	2.098	-1.245	-3.424	0.005
33	D	296	MET	0	0.004	0.021	5.086	-1.210	-1.032	-0.001	-0.003	-0.175	0.000
34	D	297	SER	0	-0.046	-0.038	7.438	-0.536	-0.536	0.000	0.000	0.000	0.000
35	D	298	LEU	0	0.014	0.005	2.831	-5.037	-1.024	0.844	-1.047	-3.811	0.011
36	D	299	THR	0	0.002	-0.018	2.844	-6.434	-3.221	0.481	-1.333	-2.360	-0.013
37	D	300	LYS	1	0.776	0.874	4.293	1.023	1.217	0.000	-0.011	-0.183	0.000
38	D	301	LEU	0	-0.020	0.005	2.166	-0.460	0.502	1.877	-0.568	-2.271	0.003
39	D	302	ALA	0	0.049	0.013	2.262	-2.114	-0.655	2.112	-1.062	-2.509	0.005
40	D	303	ASP	-1	-0.784	-0.896	4.250	-1.428	-1.089	0.014	-0.136	-0.217	0.000
41	D	304	LYS	1	0.852	0.927	6.978	2.923	2.923	0.000	0.000	0.000	0.000
42	D	305	GLU	-1	-0.777	-0.843	1.546	-33.089	-44.533	24.761	-9.171	-4.146	-0.076
43	D	306	LEU	0	0.029	0.030	5.829	0.817	0.817	0.000	0.000	0.000	0.000
44	D	307	VAL	0	0.013	0.015	8.591	0.416	0.416	0.000	0.000	0.000	0.000
45	D	308	HIS	0	-0.029	-0.014	7.180	0.431	0.431	0.000	0.000	0.000	0.000
46	D	309	MET	0	-0.004	0.017	8.227	0.341	0.341	0.000	0.000	0.000	0.000
47	D	310	ILE	0	0.013	0.005	9.956	0.263	0.263	0.000	0.000	0.000	0.000
48	D	311	SER	0	-0.040	-0.037	12.794	0.192	0.192	0.000	0.000	0.000	0.000
49	D	312	TRP	0	-0.043	-0.025	11.259	0.135	0.135	0.000	0.000	0.000	0.000
50	D	313	ALA	0	0.035	0.007	13.255	0.132	0.132	0.000	0.000	0.000	0.000
51	D	314	LYS	1	0.833	0.915	15.247	0.562	0.562	0.000	0.000	0.000	0.000
52	D	315	LYS	1	0.839	0.891	17.109	0.677	0.677	0.000	0.000	0.000	0.000
53	D	316	ILE	0	-0.030	0.003	15.057	0.057	0.057	0.000	0.000	0.000	0.000
54	D	317	PRO	0	0.020	-0.001	19.388	0.020	0.020	0.000	0.000	0.000	0.000
55	D	318	GLY	0	0.035	0.012	22.770	0.006	0.006	0.000	0.000	0.000	0.000
56	D	319	PHE	0	0.034	-0.011	17.463	0.014	0.014	0.000	0.000	0.000	0.000
57	D	320	VAL	0	-0.032	-0.013	20.225	0.002	0.002	0.000	0.000	0.000	0.000
58	D	321	GLU	-1	-0.879	-0.919	22.430	-0.220	-0.220	0.000	0.000	0.000	0.000
59	D	322	LEU	0	-0.012	0.013	21.500	0.031	0.031	0.000	0.000	0.000	0.000
60	D	323	SER	0	-0.012	-0.030	25.246	-0.017	-0.017	0.000	0.000	0.000	0.000
61	D	324	LEU	0	0.022	-0.006	23.297	-0.017	-0.017	0.000	0.000	0.000	0.000
62	D	325	PHE	0	0.056	0.027	23.100	-0.021	-0.021	0.000	0.000	0.000	0.000
63	D	326	ASP	-1	-0.713	-0.807	21.922	-0.176	-0.176	0.000	0.000	0.000	0.000
64	D	327	GLN	0	-0.079	-0.044	19.500	-0.057	-0.057	0.000	0.000	0.000	0.000
65	D	328	VAL	0	0.013	0.023	17.141	-0.066	-0.066	0.000	0.000	0.000	0.000
66	D	329	ARG	1	0.854	0.926	17.166	0.105	0.105	0.000	0.000	0.000	0.000
67	D	330	LEU	0	-0.026	-0.016	17.221	0.031	0.031	0.000	0.000	0.000	0.000
68	D	331	LEU	0	0.011	0.007	13.484	-0.020	-0.020	0.000	0.000	0.000	0.000
69	D	332	GLU	-1	-0.821	-0.937	12.695	-0.208	-0.208	0.000	0.000	0.000	0.000
70	D	333	SER	0	-0.048	-0.021	12.972	0.059	0.059	0.000	0.000	0.000	0.000
71	D	334	CYS	0	-0.077	-0.042	11.475	0.010	0.010	0.000	0.000	0.000	0.000
72	D	335	TRP	0	0.055	0.021	4.762	-0.247	-0.027	-0.001	-0.002	-0.217	0.000
73	D	336	MET	0	0.009	0.018	3.867	-1.054	0.392	0.092	-0.351	-1.187	0.002
74	D	337	GLU	-1	-0.785	-0.900	4.904	-0.096	0.040	-0.001	-0.003	-0.132	0.000
75	D	338	VAL	0	-0.024	-0.018	6.569	0.005	0.005	0.000	0.000	0.000	0.000
76	D	339	LEU	0	0.005	0.004	2.925	-1.949	-0.067	0.492	-0.583	-1.791	0.004
77	D	340	MET	0	-0.030	0.001	2.544	-3.337	0.602	1.862	-1.551	-4.250	-0.002
78	D	341	MET	0	-0.004	0.003	3.305	0.790	0.718	0.011	0.259	-0.197	0.000
79	D	342	GLY	0	0.000	0.001	5.229	-0.049	-0.049	0.000	0.000	0.000	0.000
80	D	343	LEU	0	-0.008	0.006	2.543	-4.512	-1.525	3.142	-1.371	-4.757	0.013
81	D	344	MET	0	-0.018	0.002	4.353	-0.948	-0.726	0.003	-0.062	-0.162	0.000
82	D	345	TRP	0	-0.042	-0.027	7.382	-0.092	-0.092	0.000	0.000	0.000	0.000
83	D	346	ARG	1	0.751	0.836	2.202	6.515	7.718	0.580	-0.708	-1.075	0.002
84	D	347	SER	0	-0.007	-0.014	7.510	-0.075	-0.075	0.000	0.000	0.000	0.000
85	D	348	ILE	0	0.002	0.018	10.061	0.011	0.011	0.000	0.000	0.000	0.000
86	D	349	ASP	-1	-0.865	-0.940	13.036	-0.061	-0.061	0.000	0.000	0.000	0.000
87	D	350	HIS	0	-0.043	-0.005	12.662	0.035	0.035	0.000	0.000	0.000	0.000
88	D	351	PRO	0	0.001	0.001	13.895	0.051	0.051	0.000	0.000	0.000	0.000
89	D	352	GLY	0	0.006	-0.006	11.870	0.000	0.000	0.000	0.000	0.000	0.000
90	D	353	LYS	1	0.815	0.900	10.390	-0.183	-0.183	0.000	0.000	0.000	0.000
91	D	354	LEU	0	0.023	0.011	4.196	-0.232	-0.067	0.000	-0.012	-0.152	0.000
92	D	355	ILE	0	0.004	0.002	8.315	-0.041	-0.041	0.000	0.000	0.000	0.000
93	D	356	PHE	0	0.033	0.009	2.303	-5.377	-1.509	3.931	-1.542	-6.257	0.020
94	D	357	ALA	0	0.002	0.004	4.668	-2.506	-2.391	-0.001	-0.011	-0.103	0.000
95	D	358	PRO	0	-0.023	-0.023	7.343	0.454	0.454	0.000	0.000	0.000	0.000
96	D	359	ASP	-1	-0.808	-0.862	10.643	-0.416	-0.416	0.000	0.000	0.000	0.000
97	D	360	LEU	0	-0.007	0.003	6.117	0.175	0.175	0.000	0.000	0.000	0.000
98	D	361	VAL	0	0.003	0.011	8.125	-0.002	-0.002	0.000	0.000	0.000	0.000
99	D	362	LEU	0	-0.012	0.002	6.464	0.043	0.043	0.000	0.000	0.000	0.000
100	D	363	ASP	-1	-0.828	-0.914	9.436	0.368	0.368	0.000	0.000	0.000	0.000
101	D	364	ARG	1	0.833	0.862	8.124	-0.338	-0.338	0.000	0.000	0.000	0.000
102	D	365	ASP	-1	-0.824	-0.908	8.809	0.565	0.565	0.000	0.000	0.000	0.000
103	D	366	GLU	-1	-0.738	-0.834	9.901	0.364	0.364	0.000	0.000	0.000	0.000
104	D	367	GLY	0	0.030	0.012	6.791	0.120	0.120	0.000	0.000	0.000	0.000
105	D	368	LYS	1	0.823	0.892	7.438	-0.481	-0.481	0.000	0.000	0.000	0.000
106	D	369	CYS	0	-0.130	-0.045	9.587	0.050	0.050	0.000	0.000	0.000	0.000
107	D	370	VAL	0	0.023	-0.011	5.241	0.018	0.018	0.000	0.000	0.000	0.000
108	D	371	GLU	-1	-0.892	-0.926	8.366	1.445	1.445	0.000	0.000	0.000	0.000
109	D	372	GLY	0	0.065	0.016	7.060	0.568	0.568	0.000	0.000	0.000	0.000
110	D	373	ILE	0	-0.027	0.002	2.499	-1.981	-1.482	3.872	-0.897	-3.474	0.004
111	D	374	LEU	0	-0.029	-0.006	4.034	-1.024	-0.740	0.000	-0.094	-0.191	0.000
112	D	375	GLU	-1	-0.850	-0.917	6.547	1.180	1.180	0.000	0.000	0.000	0.000
113	D	376	ILE	0	0.024	-0.001	2.211	-1.964	-0.977	3.388	-0.906	-3.469	0.003
114	D	377	PHE	0	-0.013	-0.013	2.565	-2.192	-0.493	1.361	-0.642	-2.418	0.006
115	D	378	ASP	-1	-0.757	-0.839	4.911	0.536	0.600	-0.001	-0.004	-0.059	0.000
116	D	379	MET	0	-0.050	-0.003	6.737	0.034	0.034	0.000	0.000	0.000	0.000
117	D	380	LEU	0	0.038	0.024	2.664	-1.069	-0.220	0.597	-0.295	-1.151	-0.001
118	D	381	LEU	0	0.017	0.026	6.712	-0.016	-0.016	0.000	0.000	0.000	0.000
119	D	382	ALA	0	-0.002	0.018	9.309	-0.052	-0.052	0.000	0.000	0.000	0.000
120	D	383	THR	0	-0.021	-0.025	10.108	-0.051	-0.051	0.000	0.000	0.000	0.000
121	D	384	THR	0	-0.019	-0.032	9.430	-0.032	-0.032	0.000	0.000	0.000	0.000
122	D	385	SER	0	-0.051	-0.045	11.912	-0.066	-0.066	0.000	0.000	0.000	0.000
123	D	386	ARG	1	0.790	0.862	14.584	-0.159	-0.159	0.000	0.000	0.000	0.000
124	D	387	PHE	0	0.044	0.006	10.873	-0.041	-0.041	0.000	0.000	0.000	0.000
125	D	388	ARG	1	0.864	0.933	13.604	-0.202	-0.202	0.000	0.000	0.000	0.000
126	D	389	GLU	-1	-0.857	-0.885	17.158	0.083	0.083	0.000	0.000	0.000	0.000
127	D	390	LEU	0	-0.003	-0.001	17.656	-0.022	-0.022	0.000	0.000	0.000	0.000
128	D	391	LYS	1	0.793	0.905	19.645	-0.044	-0.044	0.000	0.000	0.000	0.000
129	D	392	LEU	0	0.018	0.027	13.259	-0.016	-0.016	0.000	0.000	0.000	0.000
130	D	393	GLN	0	-0.024	-0.021	17.545	-0.026	-0.026	0.000	0.000	0.000	0.000
131	D	394	HIS	0	0.089	0.049	12.761	0.048	0.048	0.000	0.000	0.000	0.000
132	D	395	LYS	1	0.869	0.910	15.898	0.224	0.224	0.000	0.000	0.000	0.000
133	D	396	GLU	-1	-0.741	-0.860	17.628	-0.069	-0.069	0.000	0.000	0.000	0.000
134	D	397	TYR	0	0.004	-0.015	8.955	0.016	0.016	0.000	0.000	0.000	0.000
135	D	398	LEU	0	-0.039	0.001	13.263	-0.009	-0.009	0.000	0.000	0.000	0.000
136	D	399	CYS	0	-0.024	-0.007	14.788	-0.021	-0.021	0.000	0.000	0.000	0.000
137	D	400	VAL	0	0.037	0.005	13.092	0.002	0.002	0.000	0.000	0.000	0.000
138	D	401	LYS	1	0.803	0.891	8.459	0.840	0.840	0.000	0.000	0.000	0.000
139	D	402	ALA	0	0.033	0.016	12.101	-0.033	-0.033	0.000	0.000	0.000	0.000
140	D	403	MET	0	-0.048	-0.034	15.127	0.017	0.017	0.000	0.000	0.000	0.000
141	D	404	ILE	0	-0.040	-0.006	9.642	0.012	0.012	0.000	0.000	0.000	0.000
142	D	405	LEU	0	-0.008	0.001	13.282	0.009	0.009	0.000	0.000	0.000	0.000
143	D	406	LEU	0	-0.035	-0.007	14.260	0.014	0.014	0.000	0.000	0.000	0.000
144	D	407	ASN	0	-0.028	-0.015	16.632	0.019	0.019	0.000	0.000	0.000	0.000
145	D	408	SER	0	-0.001	-0.001	15.041	0.044	0.044	0.000	0.000	0.000	0.000
146	D	409	SER	0	0.010	0.015	16.812	-0.003	-0.003	0.000	0.000	0.000	0.000
147	D	410	MET	0	-0.039	-0.025	18.129	0.025	0.025	0.000	0.000	0.000	0.000
148	D	411	TYR	0	-0.017	-0.012	18.065	0.008	0.008	0.000	0.000	0.000	0.000
149	D	412	PRO	0	0.081	0.048	18.534	0.019	0.019	0.000	0.000	0.000	0.000
150	D	413	LEU	0	0.020	0.014	21.492	0.007	0.007	0.000	0.000	0.000	0.000
151	D	414	VAL	0	0.022	-0.011	23.296	-0.018	-0.018	0.000	0.000	0.000	0.000
152	D	415	THR	0	-0.013	-0.014	26.738	0.005	0.005	0.000	0.000	0.000	0.000
153	D	416	ALA	0	-0.003	0.004	24.639	-0.009	-0.009	0.000	0.000	0.000	0.000
154	D	417	THR	0	-0.002	0.003	25.593	-0.002	-0.002	0.000	0.000	0.000	0.000
155	D	418	GLN	0	-0.063	-0.023	28.402	0.008	0.008	0.000	0.000	0.000	0.000
156	D	419	ASP	-1	-0.914	-0.951	31.784	-0.062	-0.062	0.000	0.000	0.000	0.000
157	D	420	ALA	0	0.017	0.033	30.030	-0.008	-0.008	0.000	0.000	0.000	0.000
158	D	421	ASP	-1	-0.772	-0.860	30.161	-0.091	-0.091	0.000	0.000	0.000	0.000
159	D	422	SER	0	-0.022	-0.038	25.965	-0.010	-0.010	0.000	0.000	0.000	0.000
160	D	423	SER	0	0.036	0.002	26.218	-0.006	-0.006	0.000	0.000	0.000	0.000
161	D	424	ARG	1	0.782	0.855	27.070	0.087	0.087	0.000	0.000	0.000	0.000
162	D	425	LYS	1	0.817	0.904	26.091	0.193	0.193	0.000	0.000	0.000	0.000
163	D	426	LEU	0	0.034	0.017	20.312	-0.010	-0.010	0.000	0.000	0.000	0.000
164	D	427	ALA	0	0.047	0.024	23.447	-0.003	-0.003	0.000	0.000	0.000	0.000
165	D	428	HIS	0	-0.016	0.002	25.661	0.011	0.011	0.000	0.000	0.000	0.000
166	D	429	LEU	0	-0.014	0.006	22.017	-0.003	-0.003	0.000	0.000	0.000	0.000
167	D	430	LEU	0	0.033	0.025	19.678	-0.010	-0.010	0.000	0.000	0.000	0.000
168	D	431	ASN	0	-0.043	-0.021	22.344	0.013	0.013	0.000	0.000	0.000	0.000
169	D	432	ALA	0	0.018	0.010	24.313	0.003	0.003	0.000	0.000	0.000	0.000
170	D	433	VAL	0	0.001	-0.006	18.243	-0.008	-0.008	0.000	0.000	0.000	0.000
171	D	434	THR	0	-0.006	-0.006	21.527	0.011	0.011	0.000	0.000	0.000	0.000
172	D	435	ASP	-1	-0.847	-0.926	23.596	-0.140	-0.140	0.000	0.000	0.000	0.000
173	D	436	ALA	0	-0.040	-0.017	21.807	0.003	0.003	0.000	0.000	0.000	0.000
174	D	437	LEU	0	0.015	0.004	18.748	0.004	0.004	0.000	0.000	0.000	0.000
175	D	438	VAL	0	0.028	0.007	21.912	0.010	0.010	0.000	0.000	0.000	0.000
176	D	439	TRP	0	0.043	0.023	25.190	0.002	0.002	0.000	0.000	0.000	0.000
177	D	440	VAL	0	-0.025	-0.018	21.069	0.002	0.002	0.000	0.000	0.000	0.000
178	D	441	ILE	0	-0.001	0.011	21.171	0.007	0.007	0.000	0.000	0.000	0.000
179	D	442	ALA	0	-0.021	0.005	24.563	0.009	0.009	0.000	0.000	0.000	0.000
180	D	443	LYS	1	0.793	0.909	26.104	0.157	0.157	0.000	0.000	0.000	0.000
181	D	444	SER	0	-0.048	-0.038	24.884	0.001	0.001	0.000	0.000	0.000	0.000
182	D	445	GLY	0	-0.004	-0.004	26.926	0.006	0.006	0.000	0.000	0.000	0.000
183	D	446	ILE	0	-0.028	0.002	26.489	0.007	0.007	0.000	0.000	0.000	0.000
184	D	447	SER	0	0.050	0.018	30.631	-0.003	-0.003	0.000	0.000	0.000	0.000
185	D	448	SER	0	0.057	0.019	31.173	0.003	0.003	0.000	0.000	0.000	0.000
186	D	449	GLN	0	0.063	0.042	30.727	-0.003	-0.003	0.000	0.000	0.000	0.000
187	D	450	GLN	0	0.042	0.004	28.893	0.008	0.008	0.000	0.000	0.000	0.000
188	D	451	GLN	0	-0.033	-0.019	26.775	0.000	0.000	0.000	0.000	0.000	0.000
189	D	452	SER	0	0.015	0.004	25.774	-0.002	-0.002	0.000	0.000	0.000	0.000
190	D	453	MET	0	-0.028	-0.011	25.773	0.007	0.007	0.000	0.000	0.000	0.000
191	D	454	ARG	1	0.819	0.906	20.707	0.044	0.044	0.000	0.000	0.000	0.000
192	D	455	LEU	0	0.024	0.006	21.344	0.005	0.005	0.000	0.000	0.000	0.000
193	D	456	ALA	0	0.023	0.007	21.064	0.005	0.005	0.000	0.000	0.000	0.000
194	D	457	ASN	0	-0.021	-0.020	20.184	0.030	0.030	0.000	0.000	0.000	0.000
195	D	458	LEU	0	0.006	-0.003	16.165	0.019	0.019	0.000	0.000	0.000	0.000
196	D	459	LEU	0	0.007	0.003	16.173	0.005	0.005	0.000	0.000	0.000	0.000
197	D	460	MET	0	-0.005	0.001	17.627	0.017	0.017	0.000	0.000	0.000	0.000
198	D	461	LEU	0	-0.008	0.004	14.585	0.034	0.034	0.000	0.000	0.000	0.000
199	D	462	LEU	0	0.022	0.024	12.346	0.039	0.039	0.000	0.000	0.000	0.000
200	D	463	SER	0	-0.028	-0.017	13.679	0.024	0.024	0.000	0.000	0.000	0.000
201	D	464	HIS	0	-0.035	-0.021	13.076	0.077	0.077	0.000	0.000	0.000	0.000
202	D	465	VAL	0	-0.006	0.002	8.075	0.084	0.084	0.000	0.000	0.000	0.000
203	D	466	ARG	1	0.816	0.908	9.009	-0.036	-0.036	0.000	0.000	0.000	0.000
204	D	467	HIS	0	0.025	0.021	10.530	0.124	0.124	0.000	0.000	0.000	0.000
205	D	468	ALA	0	0.045	0.010	6.783	0.152	0.152	0.000	0.000	0.000	0.000
206	D	469	SER	0	-0.011	-0.029	6.080	0.418	0.418	0.000	0.000	0.000	0.000
207	D	470	ASN	0	-0.004	-0.010	7.127	0.070	0.070	0.000	0.000	0.000	0.000
208	D	471	LYS	1	0.807	0.898	6.797	-1.455	-1.455	0.000	0.000	0.000	0.000
209	D	472	GLY	0	0.034	0.005	4.212	0.517	0.829	0.005	-0.117	-0.201	0.001
210	D	473	MET	0	-0.021	-0.004	4.241	-1.063	-0.733	0.001	-0.050	-0.281	0.000
211	D	474	GLU	-1	-0.884	-0.925	6.483	2.108	2.108	0.000	0.000	0.000	0.000
212	D	475	HIS	0	0.020	-0.006	2.021	-9.024	-9.049	5.721	-2.390	-3.306	0.021
213	D	476	LEU	0	-0.010	-0.002	2.266	-0.150	3.344	5.242	-2.363	-6.374	0.002
214	D	477	LEU	0	0.016	0.013	3.270	0.472	-0.318	0.096	1.544	-0.851	0.001
215	D	478	ASN	0	0.001	0.008	5.309	-0.606	-0.606	0.000	0.000	0.000	0.000
216	D	479	MET	0	-0.020	-0.004	2.725	-3.594	-2.285	0.801	-0.549	-1.560	0.007
217	D	480	LYS	1	0.878	0.941	4.866	-1.854	-1.726	-0.001	-0.002	-0.125	0.000
218	D	481	CYS	0	-0.057	-0.031	7.361	-0.582	-0.582	0.000	0.000	0.000	0.000
219	D	482	LYS	1	0.766	0.857	7.835	-2.394	-2.394	0.000	0.000	0.000	0.000
220	D	483	ASN	0	-0.086	-0.039	9.417	-0.335	-0.335	0.000	0.000	0.000	0.000
221	D	484	VAL	0	0.002	0.014	6.823	-0.317	-0.317	0.000	0.000	0.000	0.000
222	D	485	VAL	0	-0.009	-0.012	4.916	-0.293	-0.293	0.000	0.000	0.000	0.000
223	D	486	PRO	0	-0.010	0.004	8.357	0.086	0.086	0.000	0.000	0.000	0.000
224	D	487	VAL	0	-0.004	-0.010	5.331	-0.441	-0.441	0.000	0.000	0.000	0.000
225	D	488	TYR	0	0.035	0.001	8.128	0.419	0.419	0.000	0.000	0.000	0.000
226	D	489	ASP	-1	-0.832	-0.909	9.796	-1.249	-1.249	0.000	0.000	0.000	0.000
227	D	490	LEU	0	0.086	0.045	10.446	0.084	0.084	0.000	0.000	0.000	0.000
228	D	491	LEU	0	-0.027	-0.027	3.621	-0.453	-0.096	0.004	-0.057	-0.304	0.000
229	D	492	LEU	0	-0.067	-0.012	7.835	0.133	0.133	0.000	0.000	0.000	0.000
230	D	493	GLU	-1	-0.943	-0.967	9.977	-0.494	-0.494	0.000	0.000	0.000	0.000
231	D	494	MET	0	-0.030	-0.026	9.552	0.143	0.143	0.000	0.000	0.000	0.000
232	D	495	LEU	0	-0.078	-0.037	6.745	0.097	0.097	0.000	0.000	0.000	0.000
233	D	496	ASN	0	-0.138	-0.082	10.249	0.263	0.263	0.000	0.000	0.000	0.000
234	D	497	ALA	-1	-0.879	-0.904	13.257	-0.055	-0.055	0.000	0.000	0.000	0.000

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