FMO DATABASE

FMODB ID: LL4G9

Calculation Name: 2NV7-A-Xray165

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: 2020-10-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water(s) essential for molecular recognition.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2964875.377437
FMO2-HF: Nuclear repulsion	2869697.565847
FMO2-HF: Total energy	-95177.811589
FMO2-MP2: Total energy	-95444.574597

3D Structure

Snapshot

Ligand structure

555

Ligand Interaction

Ligand binding energy (frag 1-230,232 : frag 231)

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.
-115.1926	-89.6198	75.3498	-34.4717	-66.4509	0.0985

Interactive mode: IFIE and PIEDA for fragment #231(A:501:555 )

Summations of interaction energy for fragment #231(A: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.
-115.189	-89.618	75.35	-34.473	-66.451	-0.087

Interaction energy analysis for fragmet #231(A:501:555 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.085 / q_NPA : -0.116

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	A	266	GLU	0	-0.093	-0.054	26.096	-0.046	-0.046	0.000	0.000	0.000	0.000
2	A	267	GLN	0	0.119	0.023	25.363	0.011	0.011	0.000	0.000	0.000	0.000
3	A	268	LEU	0	0.023	0.045	22.533	-0.004	-0.004	0.000	0.000	0.000	0.000
4	A	269	VAL	0	0.030	-0.012	20.176	0.016	0.016	0.000	0.000	0.000	0.000
5	A	270	LEU	0	0.002	0.000	20.460	0.027	0.027	0.000	0.000	0.000	0.000
6	A	271	THR	0	0.025	0.027	21.001	0.004	0.004	0.000	0.000	0.000	0.000
7	A	272	LEU	0	-0.012	-0.003	16.908	0.000	0.000	0.000	0.000	0.000	0.000
8	A	273	LEU	0	-0.028	-0.014	16.355	0.036	0.036	0.000	0.000	0.000	0.000
9	A	274	GLU	-1	-0.933	-0.976	16.775	0.321	0.321	0.000	0.000	0.000	0.000
10	A	275	ALA	0	-0.073	-0.030	15.817	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	276	GLU	-1	-0.876	-0.940	11.461	0.980	0.980	0.000	0.000	0.000	0.000
12	A	277	PRO	0	-0.048	-0.005	8.533	-0.084	-0.084	0.000	0.000	0.000	0.000
13	A	278	PRO	0	-0.008	-0.002	10.991	0.066	0.066	0.000	0.000	0.000	0.000
14	A	279	HIS	0	0.020	0.011	9.418	-0.067	-0.067	0.000	0.000	0.000	0.000
15	A	280	VAL	0	-0.008	-0.008	6.515	0.005	0.005	0.000	0.000	0.000	0.000
16	A	281	LEU	0	-0.007	-0.001	8.071	0.032	0.032	0.000	0.000	0.000	0.000
17	A	282	ILE	0	-0.017	-0.013	6.806	-0.182	-0.182	0.000	0.000	0.000	0.000
18	A	283	SER	0	-0.073	-0.040	9.528	0.031	0.031	0.000	0.000	0.000	0.000
19	A	284	ARG	1	0.863	0.939	11.413	-0.157	-0.157	0.000	0.000	0.000	0.000
20	A	285	PRO	0	-0.013	-0.010	13.744	0.061	0.061	0.000	0.000	0.000	0.000
21	A	286	SER	0	-0.011	0.003	15.993	0.008	0.008	0.000	0.000	0.000	0.000
22	A	287	ALA	0	0.064	0.011	16.173	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	288	PRO	0	0.017	0.029	15.567	0.061	0.061	0.000	0.000	0.000	0.000
24	A	289	PHE	0	-0.007	0.003	10.369	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	290	THR	0	0.014	0.005	12.970	-0.087	-0.087	0.000	0.000	0.000	0.000
26	A	291	GLU	-1	-0.871	-0.946	8.782	-1.762	-1.762	0.000	0.000	0.000	0.000
27	A	292	ALA	0	0.026	0.007	8.803	-0.101	-0.101	0.000	0.000	0.000	0.000
28	A	293	SER	0	0.011	-0.009	10.140	0.088	0.088	0.000	0.000	0.000	0.000
29	A	294	MET	0	0.020	0.025	5.632	0.295	0.295	0.000	0.000	0.000	0.000
30	A	295	MET	0	0.056	0.041	1.867	1.497	-1.027	7.474	-1.458	-3.492	0.009
31	A	296	MET	0	-0.002	0.001	6.002	0.592	0.592	0.000	0.000	0.000	0.000
32	A	297	SER	0	-0.031	-0.027	7.161	-0.109	-0.109	0.000	0.000	0.000	0.000
33	A	298	LEU	0	0.002	0.006	2.339	-6.483	-1.438	1.565	-1.391	-5.219	0.010
34	A	299	THR	0	0.006	0.004	2.651	-5.789	-2.621	0.751	-1.430	-2.490	-0.015
35	A	300	LYS	1	0.912	0.961	4.387	-0.229	-0.087	0.000	-0.024	-0.119	0.000
36	A	301	LEU	0	-0.058	-0.029	2.469	-0.711	0.615	1.026	-0.509	-1.844	0.003
37	A	302	ALA	0	0.041	0.019	2.197	-2.714	-1.025	1.779	-0.993	-2.475	0.002
38	A	303	ASP	-1	-0.854	-0.937	4.070	-0.069	0.194	0.020	-0.116	-0.167	0.000
39	A	304	LYS	1	0.909	0.952	6.995	0.849	0.849	0.000	0.000	0.000	0.000
40	A	305	GLU	-1	-0.781	-0.878	1.667	-31.815	-35.032	17.843	-9.004	-5.622	-0.104
41	A	306	LEU	0	0.048	0.037	5.937	0.675	0.675	0.000	0.000	0.000	0.000
42	A	307	VAL	0	0.021	0.022	8.282	0.175	0.175	0.000	0.000	0.000	0.000
43	A	308	HIS	0	-0.040	-0.035	8.472	0.241	0.241	0.000	0.000	0.000	0.000
44	A	309	MET	0	-0.030	0.008	7.066	0.123	0.123	0.000	0.000	0.000	0.000
45	A	310	ILE	0	0.044	0.026	9.857	0.092	0.092	0.000	0.000	0.000	0.000
46	A	311	SER	0	-0.055	-0.044	13.293	0.013	0.013	0.000	0.000	0.000	0.000
47	A	312	TRP	0	-0.018	-0.008	11.639	0.049	0.049	0.000	0.000	0.000	0.000
48	A	313	ALA	0	0.079	0.030	13.666	0.005	0.005	0.000	0.000	0.000	0.000
49	A	314	LYS	1	0.911	0.952	15.399	-0.205	-0.205	0.000	0.000	0.000	0.000
50	A	315	LYS	1	0.897	0.970	16.100	-0.267	-0.267	0.000	0.000	0.000	0.000
51	A	316	ILE	0	-0.022	0.016	15.295	0.003	0.003	0.000	0.000	0.000	0.000
52	A	317	PRO	0	-0.026	-0.025	19.366	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	318	GLY	0	0.044	0.013	23.191	0.019	0.019	0.000	0.000	0.000	0.000
54	A	319	PHE	0	0.023	0.014	17.829	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	320	VAL	0	-0.003	-0.014	21.460	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	321	GLU	-1	-0.958	-0.976	23.240	0.184	0.184	0.000	0.000	0.000	0.000
57	A	322	LEU	0	-0.083	-0.018	21.581	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	323	SER	0	0.026	0.016	25.478	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	324	LEU	0	0.063	0.015	22.679	0.021	0.021	0.000	0.000	0.000	0.000
60	A	325	PHE	0	0.026	0.007	22.724	0.022	0.022	0.000	0.000	0.000	0.000
61	A	326	ASP	-1	-0.798	-0.899	22.379	0.279	0.279	0.000	0.000	0.000	0.000
62	A	327	GLN	0	-0.101	-0.053	19.861	0.054	0.054	0.000	0.000	0.000	0.000
63	A	328	VAL	0	0.042	0.013	18.122	0.060	0.060	0.000	0.000	0.000	0.000
64	A	329	ARG	1	0.927	0.993	17.253	-0.277	-0.277	0.000	0.000	0.000	0.000
65	A	330	LEU	0	-0.064	-0.032	16.764	0.051	0.051	0.000	0.000	0.000	0.000
66	A	331	LEU	0	0.004	-0.007	12.685	0.127	0.127	0.000	0.000	0.000	0.000
67	A	332	GLU	-1	-0.897	-0.954	12.665	0.452	0.452	0.000	0.000	0.000	0.000
68	A	333	SER	0	-0.076	-0.032	12.928	0.086	0.086	0.000	0.000	0.000	0.000
69	A	334	CYS	0	-0.062	-0.012	11.292	0.165	0.165	0.000	0.000	0.000	0.000
70	A	335	TRP	0	0.071	0.019	4.348	0.677	0.955	-0.001	-0.013	-0.265	0.000
71	A	336	MET	0	0.031	0.027	3.069	-2.892	-0.074	1.305	-1.118	-3.006	0.011
72	A	337	GLU	-1	-0.849	-0.947	4.849	1.980	2.104	-0.001	-0.002	-0.121	0.000
73	A	338	VAL	0	-0.024	-0.013	6.463	0.182	0.182	0.000	0.000	0.000	0.000
74	A	339	LEU	0	-0.020	0.004	2.366	-3.058	-0.560	3.413	-1.613	-4.298	0.010
75	A	340	MET	0	-0.017	0.001	2.691	-1.922	1.706	1.299	-1.293	-3.633	-0.003
76	A	341	MET	0	-0.002	0.013	3.407	0.042	0.004	0.011	0.162	-0.135	0.000
77	A	342	GLY	0	-0.004	-0.006	5.580	-0.506	-0.506	0.000	0.000	0.000	0.000
78	A	343	LEU	0	0.012	0.014	3.166	-3.253	-1.144	0.172	-0.694	-1.587	0.005
79	A	344	MET	0	-0.032	-0.002	4.949	-1.683	-1.574	-0.001	-0.007	-0.102	0.000
80	A	345	TRP	0	-0.010	-0.004	7.939	-0.529	-0.529	0.000	0.000	0.000	0.000
81	A	346	ARG	1	0.802	0.906	2.448	-6.594	-5.250	0.801	-0.804	-1.340	0.009
82	A	347	SER	0	-0.008	-0.022	8.065	-0.288	-0.288	0.000	0.000	0.000	0.000
83	A	348	ILE	0	-0.004	0.016	10.548	-0.257	-0.257	0.000	0.000	0.000	0.000
84	A	349	ASP	-1	-0.929	-0.947	13.425	0.754	0.754	0.000	0.000	0.000	0.000
85	A	350	HIS	0	-0.071	-0.037	13.142	-0.172	-0.172	0.000	0.000	0.000	0.000
86	A	351	PRO	0	-0.005	-0.028	14.012	0.145	0.145	0.000	0.000	0.000	0.000
87	A	352	GLY	0	-0.024	-0.008	13.200	-0.090	-0.090	0.000	0.000	0.000	0.000
88	A	353	LYS	1	0.923	0.972	11.038	-0.958	-0.958	0.000	0.000	0.000	0.000
89	A	354	LEU	0	0.018	0.022	4.462	-0.044	0.098	-0.001	-0.006	-0.135	0.000
90	A	355	ILE	0	-0.025	-0.024	8.465	-0.162	-0.162	0.000	0.000	0.000	0.000
91	A	356	PHE	0	0.035	0.011	2.203	-4.625	-0.872	3.359	-1.435	-5.677	0.017
92	A	357	ALA	0	0.032	0.001	4.979	-1.473	-1.359	-0.001	-0.004	-0.109	0.000
93	A	358	PRO	0	-0.015	-0.008	7.649	0.204	0.204	0.000	0.000	0.000	0.000
94	A	359	ASP	-1	-0.792	-0.897	9.910	0.010	0.010	0.000	0.000	0.000	0.000
95	A	360	LEU	0	-0.032	-0.026	5.174	-0.156	-0.156	0.000	0.000	0.000	0.000
96	A	361	VAL	0	-0.030	-0.011	8.116	0.477	0.477	0.000	0.000	0.000	0.000
97	A	362	LEU	0	0.007	0.014	6.401	-0.130	-0.130	0.000	0.000	0.000	0.000
98	A	363	ASP	-1	-0.830	-0.924	9.298	0.907	0.907	0.000	0.000	0.000	0.000
99	A	364	ARG	1	0.902	0.927	9.107	-0.255	-0.255	0.000	0.000	0.000	0.000
100	A	365	ASP	-1	-0.928	-1.008	10.450	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	366	GLU	-1	-0.834	-0.966	10.231	0.511	0.511	0.000	0.000	0.000	0.000
102	A	367	GLY	0	0.017	0.003	7.079	-0.107	-0.107	0.000	0.000	0.000	0.000
103	A	368	LYS	1	0.798	0.964	7.734	-0.471	-0.471	0.000	0.000	0.000	0.000
104	A	369	CYS	0	-0.089	-0.032	10.527	-0.152	-0.152	0.000	0.000	0.000	0.000
105	A	370	VAL	0	0.049	0.043	5.480	-0.192	-0.192	0.000	0.000	0.000	0.000
106	A	371	GLU	-1	-0.893	-0.948	7.823	-2.325	-2.325	0.000	0.000	0.000	0.000
107	A	372	GLY	0	0.030	0.008	6.637	-1.433	-1.433	0.000	0.000	0.000	0.000
108	A	373	ILE	0	-0.020	0.010	2.458	-2.424	-0.840	1.439	-0.684	-2.338	-0.002
109	A	374	LEU	0	-0.020	-0.011	4.462	1.159	1.324	-0.001	-0.017	-0.147	0.000
110	A	375	GLU	-1	-0.893	-0.942	7.158	-0.565	-0.565	0.000	0.000	0.000	0.000
111	A	376	ILE	0	0.024	0.004	2.502	-1.174	0.225	2.175	-0.714	-2.860	0.004
112	A	377	PHE	0	0.007	-0.011	2.339	-1.271	0.210	1.702	-0.774	-2.408	0.009
113	A	378	ASP	-1	-0.821	-0.909	5.197	0.600	0.639	-0.001	-0.003	-0.036	0.000
114	A	379	MET	0	-0.058	-0.015	6.988	0.246	0.246	0.000	0.000	0.000	0.000
115	A	380	LEU	0	0.014	0.000	2.693	-0.940	-0.108	0.375	-0.227	-0.980	0.000
116	A	381	LEU	0	0.005	0.008	6.879	-0.095	-0.095	0.000	0.000	0.000	0.000
117	A	382	ALA	0	-0.008	0.002	9.417	-0.138	-0.138	0.000	0.000	0.000	0.000
118	A	383	THR	0	-0.006	-0.013	10.363	-0.186	-0.186	0.000	0.000	0.000	0.000
119	A	384	THR	0	-0.012	-0.013	9.503	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	385	SER	0	-0.034	-0.025	11.928	-0.173	-0.173	0.000	0.000	0.000	0.000
121	A	386	ARG	1	0.943	1.000	14.798	-0.816	-0.816	0.000	0.000	0.000	0.000
122	A	387	PHE	0	0.025	-0.011	11.155	-0.123	-0.123	0.000	0.000	0.000	0.000
123	A	388	ARG	1	0.907	0.958	13.769	-1.271	-1.271	0.000	0.000	0.000	0.000
124	A	389	GLU	-1	-0.962	-0.977	17.067	0.567	0.567	0.000	0.000	0.000	0.000
125	A	390	LEU	0	-0.085	-0.031	18.153	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	391	LYS	1	0.952	0.973	19.464	-0.587	-0.587	0.000	0.000	0.000	0.000
127	A	392	LEU	0	-0.011	0.008	13.377	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	393	GLN	0	-0.026	-0.023	17.533	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	394	HIS	0	0.048	0.021	13.904	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	395	LYS	1	0.991	0.979	16.232	-0.443	-0.443	0.000	0.000	0.000	0.000
131	A	396	GLU	-1	-0.732	-0.815	17.791	0.679	0.679	0.000	0.000	0.000	0.000
132	A	397	TYR	0	0.011	0.003	9.179	0.130	0.130	0.000	0.000	0.000	0.000
133	A	398	LEU	0	-0.027	-0.003	13.547	0.069	0.069	0.000	0.000	0.000	0.000
134	A	399	CYS	0	-0.033	-0.006	15.208	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	400	VAL	0	0.045	0.014	12.521	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	401	LYS	1	0.875	0.944	8.892	-1.259	-1.259	0.000	0.000	0.000	0.000
137	A	402	ALA	0	0.015	0.008	12.182	0.004	0.004	0.000	0.000	0.000	0.000
138	A	403	MET	0	-0.030	-0.021	15.090	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	404	ILE	0	-0.018	0.007	9.918	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	405	LEU	0	0.022	0.005	13.262	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	406	LEU	0	-0.030	-0.030	14.208	-0.085	-0.085	0.000	0.000	0.000	0.000
142	A	407	ASN	0	-0.021	-0.013	16.904	-0.130	-0.130	0.000	0.000	0.000	0.000
143	A	408	SER	0	-0.057	-0.002	14.439	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	409	SER	0	-0.033	-0.016	16.510	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	410	MET	0	0.016	-0.005	18.302	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	411	TYR	0	0.013	0.013	20.947	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	412	PRO	0	0.027	0.026	24.048	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	413	LEU	0	0.049	0.026	26.807	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	414	VAL	0	-0.012	-0.012	29.112	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	415	THR	0	-0.033	-0.042	26.131	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	416	ALA	0	-0.004	0.011	29.219	0.009	0.009	0.000	0.000	0.000	0.000
152	A	417	THR	0	-0.043	-0.027	30.541	0.002	0.002	0.000	0.000	0.000	0.000
153	A	418	GLN	0	0.023	0.003	31.977	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	419	ASP	-1	-0.867	-0.928	29.703	0.196	0.196	0.000	0.000	0.000	0.000
155	A	420	ALA	0	-0.083	-0.054	31.361	0.012	0.012	0.000	0.000	0.000	0.000
156	A	421	ASP	-1	-0.946	-0.980	31.568	0.144	0.144	0.000	0.000	0.000	0.000
157	A	422	SER	0	0.004	0.002	26.257	0.007	0.007	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.019	0.015	26.606	0.025	0.025	0.000	0.000	0.000	0.000
159	A	424	ARG	1	0.989	1.003	27.237	-0.149	-0.149	0.000	0.000	0.000	0.000
160	A	425	LYS	1	0.953	0.976	27.235	-0.191	-0.191	0.000	0.000	0.000	0.000
161	A	426	LEU	0	0.036	0.023	20.857	0.012	0.012	0.000	0.000	0.000	0.000
162	A	427	ALA	0	0.027	0.014	24.085	0.031	0.031	0.000	0.000	0.000	0.000
163	A	428	HIS	0	-0.032	-0.012	26.175	0.011	0.011	0.000	0.000	0.000	0.000
164	A	429	LEU	0	0.009	0.009	21.822	0.008	0.008	0.000	0.000	0.000	0.000
165	A	430	LEU	0	0.027	0.014	19.759	0.027	0.027	0.000	0.000	0.000	0.000
166	A	431	ASN	0	-0.038	-0.018	22.497	0.015	0.015	0.000	0.000	0.000	0.000
167	A	432	ALA	0	0.053	0.030	24.735	0.004	0.004	0.000	0.000	0.000	0.000
168	A	433	VAL	0	-0.009	-0.011	18.442	0.006	0.006	0.000	0.000	0.000	0.000
169	A	434	THR	0	-0.044	-0.027	21.675	0.039	0.039	0.000	0.000	0.000	0.000
170	A	435	ASP	-1	-0.944	-0.973	22.900	0.338	0.338	0.000	0.000	0.000	0.000
171	A	436	ALA	0	-0.016	-0.006	22.456	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	437	LEU	0	0.028	-0.001	19.045	0.005	0.005	0.000	0.000	0.000	0.000
173	A	438	VAL	0	0.012	0.004	22.091	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	439	TRP	0	0.001	0.006	24.546	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	440	VAL	0	-0.043	-0.039	21.358	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	441	ILE	0	-0.004	0.006	22.130	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	442	ALA	0	0.026	0.045	25.281	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	443	LYS	1	0.878	0.949	27.005	-0.335	-0.335	0.000	0.000	0.000	0.000
179	A	444	SER	0	-0.075	-0.070	25.974	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	445	GLY	0	0.007	0.008	28.001	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	446	ILE	0	-0.025	0.014	27.065	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	447	SER	0	0.053	0.025	31.207	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	448	SER	0	0.092	0.033	31.578	0.022	0.022	0.000	0.000	0.000	0.000
184	A	449	GLN	0	0.020	0.008	31.529	0.029	0.029	0.000	0.000	0.000	0.000
185	A	450	GLN	0	0.020	-0.007	29.364	0.002	0.002	0.000	0.000	0.000	0.000
186	A	451	GLN	0	-0.028	-0.020	27.473	0.035	0.035	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.029	0.020	26.525	0.028	0.028	0.000	0.000	0.000	0.000
188	A	453	MET	0	-0.016	0.000	26.428	0.031	0.031	0.000	0.000	0.000	0.000
189	A	454	ARG	1	0.731	0.821	20.596	-0.597	-0.597	0.000	0.000	0.000	0.000
190	A	455	LEU	0	0.021	0.009	22.080	0.055	0.055	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.022	0.007	21.695	0.046	0.046	0.000	0.000	0.000	0.000
192	A	457	ASN	0	-0.013	-0.022	20.979	0.032	0.032	0.000	0.000	0.000	0.000
193	A	458	LEU	0	-0.010	-0.001	16.974	0.068	0.068	0.000	0.000	0.000	0.000
194	A	459	LEU	0	0.028	0.008	16.783	0.090	0.090	0.000	0.000	0.000	0.000
195	A	460	MET	0	-0.029	-0.020	17.499	0.032	0.032	0.000	0.000	0.000	0.000
196	A	461	LEU	0	0.004	0.009	14.337	0.004	0.004	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.016	0.013	12.677	0.164	0.164	0.000	0.000	0.000	0.000
198	A	463	SER	0	0.000	0.006	13.044	0.089	0.089	0.000	0.000	0.000	0.000
199	A	464	HIS	0	-0.022	-0.021	12.905	0.020	0.020	0.000	0.000	0.000	0.000
200	A	465	VAL	0	0.021	0.013	7.641	0.150	0.150	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.904	0.969	8.775	-0.644	-0.644	0.000	0.000	0.000	0.000
202	A	467	HIS	0	-0.054	-0.024	10.501	-0.096	-0.096	0.000	0.000	0.000	0.000
203	A	468	ALA	0	0.061	0.022	6.454	-0.228	-0.228	0.000	0.000	0.000	0.000
204	A	469	SER	0	0.022	-0.019	5.798	0.556	0.556	0.000	0.000	0.000	0.000
205	A	470	ASN	0	-0.009	-0.009	6.830	0.111	0.111	0.000	0.000	0.000	0.000
206	A	471	LYS	1	0.939	0.971	6.889	-0.244	-0.244	0.000	0.000	0.000	0.000
207	A	472	GLY	0	0.021	0.008	3.961	-1.822	-1.186	0.013	-0.153	-0.496	0.001
208	A	473	MET	0	-0.001	-0.005	4.219	-1.672	-1.031	0.013	-0.101	-0.552	0.000
209	A	474	GLU	-1	-0.971	-0.966	6.277	-2.334	-2.334	0.000	0.000	0.000	0.000
210	A	475	HIS	0	0.017	0.025	1.757	-28.499	-35.460	19.853	-7.571	-5.322	-0.070
211	A	476	LEU	0	0.045	0.019	2.109	-5.601	-3.610	6.546	-2.796	-5.741	0.002
212	A	477	LEU	0	0.050	0.032	3.191	1.962	0.252	0.182	2.052	-0.524	0.001
213	A	478	ASN	0	0.024	0.009	5.318	1.177	1.177	0.000	0.000	0.000	0.000
214	A	479	MET	0	-0.026	-0.018	2.522	-0.587	0.513	1.290	-0.762	-1.628	0.007
215	A	480	LYS	1	1.003	1.013	5.279	1.528	1.577	-0.001	-0.002	-0.046	0.000
216	A	481	CYS	0	-0.115	-0.059	7.803	0.350	0.350	0.000	0.000	0.000	0.000
217	A	482	LYS	1	0.868	0.940	7.776	2.472	2.472	0.000	0.000	0.000	0.000
218	A	483	ASN	0	-0.051	-0.022	9.747	0.196	0.196	0.000	0.000	0.000	0.000
219	A	484	VAL	0	-0.012	0.008	7.049	0.142	0.142	0.000	0.000	0.000	0.000
220	A	485	VAL	0	-0.033	-0.018	4.870	0.009	0.155	-0.001	-0.003	-0.142	0.000
221	A	486	PRO	0	-0.019	0.005	7.965	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	487	VAL	0	-0.035	-0.032	6.588	0.027	0.027	0.000	0.000	0.000	0.000
223	A	488	TYR	0	0.020	-0.001	7.187	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	489	ASP	-1	-0.851	-0.917	9.982	-0.188	-0.188	0.000	0.000	0.000	0.000
225	A	490	LEU	0	0.012	0.014	10.755	0.025	0.025	0.000	0.000	0.000	0.000
226	A	491	LEU	0	-0.023	-0.022	3.898	-0.160	0.138	0.001	-0.033	-0.266	0.000
227	A	492	LEU	0	-0.073	-0.050	8.196	0.073	0.073	0.000	0.000	0.000	0.000
228	A	493	GLU	-1	-0.979	-0.978	9.803	0.059	0.059	0.000	0.000	0.000	0.000
229	A	494	MET	0	-0.054	-0.025	9.243	0.018	0.018	0.000	0.000	0.000	0.000
230	A	495	LEU	-1	-0.970	-0.976	6.346	0.025	0.025	0.000	0.000	0.000	0.000
232	A	7	HOH	0	-0.023	-0.016	2.487	-2.124	-1.014	0.952	-0.933	-1.129	0.007

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #231(A:501:555 )