FMO DATABASE

FMODB ID: P5VZX

Calculation Name: 2YJD-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 4-(2-propan-2-yloxybenzimidazol-1-yl)phenol

ligand 3-letter code: YJD

PDB ID: 2YJD

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	-3086227.373783
FMO2-HF: Nuclear repulsion	2989803.227214
FMO2-HF: Total energy	-96424.146569
FMO2-MP2: Total energy	-96694.787709

3D Structure

Snapshot

Ligand structure

YJD

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.
-67.309	-46.199	66.412	-24.043	-63.486	0.035

Interactive mode: IFIE and PIEDA for fragment #235(C:1498:YJD)

Summations of interaction energy for fragment #235(C:1498:YJD)

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.
-67.309	-46.199	66.412	-24.043	-63.486	-0.035

Interaction energy analysis for fragmet #235(C:1498:YJD)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.052

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	0.759	0.853	28.116	0.050	0.050	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.091	0.054	26.126	-0.014	-0.014	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.764	-0.869	25.426	-0.083	-0.083	0.000	0.000	0.000	0.000
4	C	267	GLN	0	0.012	0.014	25.438	-0.006	-0.006	0.000	0.000	0.000	0.000
5	C	268	LEU	0	0.023	0.033	21.726	-0.021	-0.021	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.022	-0.006	20.705	-0.017	-0.017	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.063	-0.017	20.624	-0.018	-0.018	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.035	-0.003	21.107	-0.023	-0.023	0.000	0.000	0.000	0.000
9	C	272	LEU	0	-0.022	-0.015	16.570	-0.036	-0.036	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.037	-0.015	16.460	-0.040	-0.040	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.886	-0.961	17.035	-0.301	-0.301	0.000	0.000	0.000	0.000
12	C	275	ALA	0	0.026	0.008	16.043	-0.056	-0.056	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.816	-0.869	11.599	-0.556	-0.556	0.000	0.000	0.000	0.000
14	C	277	PRO	0	-0.022	0.003	8.555	-0.004	-0.004	0.000	0.000	0.000	0.000
15	C	278	PRO	0	0.005	0.000	10.213	0.004	0.004	0.000	0.000	0.000	0.000
16	C	279	HIS	0	0.015	0.000	7.334	-0.162	-0.162	0.000	0.000	0.000	0.000
17	C	280	VAL	0	-0.007	0.001	6.203	0.240	0.240	0.000	0.000	0.000	0.000
18	C	281	LEU	0	0.016	0.027	8.271	0.197	0.197	0.000	0.000	0.000	0.000
19	C	282	ILE	0	-0.003	-0.019	6.393	-0.243	-0.243	0.000	0.000	0.000	0.000
20	C	283	SER	0	-0.048	-0.009	9.543	0.110	0.110	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.828	0.895	12.661	-0.019	-0.019	0.000	0.000	0.000	0.000
22	C	285	PRO	0	0.038	0.023	15.440	0.023	0.023	0.000	0.000	0.000	0.000
23	C	286	SER	0	0.015	0.010	17.465	0.021	0.021	0.000	0.000	0.000	0.000
24	C	287	ALA	0	0.004	0.005	16.810	-0.007	-0.007	0.000	0.000	0.000	0.000
25	C	288	PRO	0	0.025	0.024	16.670	0.027	0.027	0.000	0.000	0.000	0.000
26	C	289	PHE	0	0.028	0.004	11.302	-0.014	-0.014	0.000	0.000	0.000	0.000
27	C	290	THR	0	0.034	0.004	12.056	0.006	0.006	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.679	-0.814	8.940	0.978	0.978	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.061	0.033	8.281	0.163	0.163	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.061	-0.044	8.960	-0.161	-0.161	0.000	0.000	0.000	0.000
31	C	294	MET	0	0.006	0.013	6.548	-0.027	-0.027	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.059	0.037	2.539	-0.364	0.096	1.529	-0.272	-1.718	0.001
33	C	296	MET	0	0.001	0.023	4.463	-1.308	-1.160	0.000	-0.012	-0.136	0.000
34	C	297	SER	0	-0.083	-0.065	7.143	-0.634	-0.634	0.000	0.000	0.000	0.000
35	C	298	LEU	0	0.024	0.016	2.317	-5.550	-1.381	2.895	-1.389	-5.675	0.008
36	C	299	THR	0	0.022	0.003	2.772	-6.068	-3.533	0.602	-1.215	-1.922	-0.014
37	C	300	LYS	1	0.819	0.908	4.143	0.924	1.054	0.000	-0.007	-0.123	0.000
38	C	301	LEU	0	-0.045	-0.015	2.270	-0.343	0.933	2.145	-0.754	-2.668	0.004
39	C	302	ALA	0	0.050	0.010	2.495	-2.288	-0.739	2.077	-1.015	-2.612	0.002
40	C	303	ASP	-1	-0.836	-0.898	3.976	-1.428	-1.127	0.006	-0.057	-0.250	0.000
41	C	304	LYS	1	0.861	0.926	6.800	2.745	2.745	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.781	-0.871	1.581	-31.156	-40.361	20.967	-7.688	-4.074	-0.071
43	C	306	LEU	0	0.046	0.039	5.443	0.891	0.891	0.000	0.000	0.000	0.000
44	C	307	VAL	0	0.007	0.011	8.312	0.457	0.457	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.059	-0.026	7.403	0.513	0.513	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.017	0.007	6.749	0.414	0.414	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.049	0.023	9.483	0.310	0.310	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.082	-0.060	12.463	0.229	0.229	0.000	0.000	0.000	0.000
49	C	312	TRP	0	0.016	0.012	11.498	0.066	0.066	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.044	0.006	13.464	0.103	0.103	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.873	0.919	15.384	0.803	0.803	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.776	0.917	15.165	0.655	0.655	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.005	0.012	15.453	0.042	0.042	0.000	0.000	0.000	0.000
54	C	317	PRO	0	0.028	0.006	19.937	0.010	0.010	0.000	0.000	0.000	0.000
55	C	318	GLY	0	0.047	0.015	22.627	0.008	0.008	0.000	0.000	0.000	0.000
56	C	319	PHE	0	-0.025	-0.020	16.909	0.011	0.011	0.000	0.000	0.000	0.000
57	C	320	VAL	0	0.002	-0.002	21.338	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.843	-0.901	23.251	-0.125	-0.125	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.064	-0.015	21.597	0.025	0.025	0.000	0.000	0.000	0.000
60	C	323	SER	0	-0.010	-0.031	24.387	-0.023	-0.023	0.000	0.000	0.000	0.000
61	C	324	LEU	0	0.043	0.005	19.699	-0.005	-0.005	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.034	0.024	19.945	-0.026	-0.026	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.770	-0.861	19.697	-0.116	-0.116	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.045	-0.031	18.594	-0.031	-0.031	0.000	0.000	0.000	0.000
65	C	328	VAL	0	0.006	0.007	15.066	-0.030	-0.030	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.912	0.959	14.723	-0.002	-0.002	0.000	0.000	0.000	0.000
67	C	330	LEU	0	-0.064	-0.024	15.422	0.054	0.054	0.000	0.000	0.000	0.000
68	C	331	LEU	0	0.001	-0.001	11.918	0.035	0.035	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.854	-0.954	10.790	-0.245	-0.245	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.050	-0.024	10.733	0.099	0.099	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.050	-0.013	11.396	0.075	0.075	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.043	0.013	2.279	-0.533	-0.078	1.297	-0.230	-1.523	-0.001
73	C	336	MET	0	0.010	0.020	2.467	-0.799	0.770	0.395	-0.364	-1.601	0.000
74	C	337	GLU	-1	-0.805	-0.920	4.941	0.927	1.104	-0.001	-0.006	-0.169	0.000
75	C	338	VAL	0	-0.015	-0.017	6.281	-0.046	-0.046	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.026	-0.006	2.652	-3.962	-1.138	3.346	-1.490	-4.680	0.011
77	C	340	MET	0	-0.018	0.005	2.268	-2.218	0.760	2.677	-1.599	-4.055	-0.004
78	C	341	MET	0	-0.006	0.005	3.119	0.812	0.333	0.017	0.665	-0.203	0.000
79	C	342	GLY	0	0.011	0.008	5.222	-0.187	-0.187	0.000	0.000	0.000	0.000
80	C	343	LEU	0	-0.019	0.005	2.281	-3.661	-1.757	3.985	-1.367	-4.523	0.009
81	C	344	MET	0	-0.014	0.007	4.239	-0.570	-0.373	0.001	-0.053	-0.144	0.000
82	C	345	TRP	0	-0.005	0.002	7.035	-0.066	-0.066	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.709	0.821	2.699	4.262	4.960	0.091	-0.253	-0.536	0.000
84	C	347	SER	0	-0.005	-0.020	7.467	0.025	0.025	0.000	0.000	0.000	0.000
85	C	348	ILE	0	-0.024	0.015	10.143	0.018	0.018	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.778	-0.906	12.524	0.268	0.268	0.000	0.000	0.000	0.000
87	C	350	HIS	0	0.002	0.015	12.642	0.022	0.022	0.000	0.000	0.000	0.000
88	C	351	PRO	0	0.006	-0.001	13.770	0.065	0.065	0.000	0.000	0.000	0.000
89	C	352	GLY	0	0.023	0.032	12.599	0.005	0.005	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.778	0.855	9.730	-0.687	-0.687	0.000	0.000	0.000	0.000
91	C	354	LEU	0	-0.003	0.011	3.867	-0.375	-0.113	0.001	-0.032	-0.232	0.000
92	C	355	ILE	0	-0.032	-0.024	7.581	0.161	0.161	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.030	0.017	2.131	-5.449	-2.585	6.404	-1.958	-7.310	0.020
94	C	357	ALA	0	0.050	0.025	4.973	-2.057	-1.995	-0.001	-0.005	-0.056	0.000
95	C	358	PRO	0	0.004	-0.004	7.795	0.429	0.429	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.777	-0.884	10.654	-0.738	-0.738	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.038	-0.022	5.932	-0.008	-0.008	0.000	0.000	0.000	0.000
98	C	361	VAL	0	0.029	0.018	8.910	0.332	0.332	0.000	0.000	0.000	0.000
99	C	362	LEU	0	0.033	0.028	6.426	-0.087	-0.087	0.000	0.000	0.000	0.000
100	C	363	ASP	-1	-0.877	-0.945	8.769	0.829	0.829	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.866	0.900	7.849	-0.635	-0.635	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.816	-0.889	8.858	0.763	0.763	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.777	-0.879	10.176	0.915	0.915	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.044	0.020	7.071	0.107	0.107	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.810	0.875	7.722	-0.693	-0.693	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.119	-0.040	9.852	-0.176	-0.176	0.000	0.000	0.000	0.000
107	C	370	VAL	0	-0.028	-0.027	5.911	-0.044	-0.044	0.000	0.000	0.000	0.000
108	C	371	GLU	-1	-0.782	-0.868	8.738	0.710	0.710	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.011	0.017	6.510	0.312	0.312	0.000	0.000	0.000	0.000
110	C	373	ILE	0	-0.024	-0.022	2.302	-1.387	-1.193	4.367	-1.067	-3.495	0.006
111	C	374	LEU	0	-0.027	-0.001	3.469	-1.313	-0.437	0.016	-0.396	-0.496	-0.003
112	C	375	GLU	-1	-0.823	-0.921	6.303	1.027	1.027	0.000	0.000	0.000	0.000
113	C	376	ILE	0	0.030	0.018	2.211	-1.934	-0.943	4.006	-1.013	-3.984	0.001
114	C	377	PHE	0	-0.017	-0.015	2.318	-2.352	-0.551	1.800	-0.801	-2.800	0.006
115	C	378	ASP	-1	-0.804	-0.885	4.552	0.878	0.911	-0.001	-0.013	-0.020	0.000
116	C	379	MET	0	-0.044	-0.011	6.741	-0.014	-0.014	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.042	0.016	2.620	-1.207	-0.219	0.400	-0.310	-1.078	0.000
118	C	381	LEU	0	0.025	0.029	6.586	-0.160	-0.160	0.000	0.000	0.000	0.000
119	C	382	ALA	0	-0.009	0.019	8.906	-0.129	-0.129	0.000	0.000	0.000	0.000
120	C	383	THR	0	-0.023	-0.033	9.645	-0.110	-0.110	0.000	0.000	0.000	0.000
121	C	384	THR	0	-0.033	-0.035	8.943	-0.082	-0.082	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.051	-0.035	11.558	-0.102	-0.102	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.832	0.892	14.207	-0.416	-0.416	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.029	-0.006	9.827	-0.068	-0.068	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.808	0.908	13.156	-0.536	-0.536	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.842	-0.899	16.771	0.313	0.313	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.032	-0.011	17.517	-0.034	-0.034	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.778	0.880	18.283	-0.253	-0.253	0.000	0.000	0.000	0.000
129	C	392	LEU	0	-0.015	0.021	13.095	-0.032	-0.032	0.000	0.000	0.000	0.000
130	C	393	GLN	0	-0.009	-0.020	16.990	-0.036	-0.036	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.061	0.027	13.634	0.046	0.046	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.885	0.914	16.514	0.077	0.077	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.728	-0.825	17.597	0.108	0.108	0.000	0.000	0.000	0.000
134	C	397	TYR	0	-0.009	-0.017	9.282	0.018	0.018	0.000	0.000	0.000	0.000
135	C	398	LEU	0	-0.053	-0.008	13.396	0.002	0.002	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.034	-0.010	15.328	-0.019	-0.019	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.041	0.006	12.611	0.004	0.004	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.832	0.908	8.801	0.432	0.432	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.014	0.012	12.054	-0.020	-0.020	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.033	-0.032	15.196	0.008	0.008	0.000	0.000	0.000	0.000
141	C	404	ILE	0	0.006	0.012	9.500	0.003	0.003	0.000	0.000	0.000	0.000
142	C	405	LEU	0	0.008	0.000	13.090	0.011	0.011	0.000	0.000	0.000	0.000
143	C	406	LEU	0	-0.023	0.000	14.003	-0.006	-0.006	0.000	0.000	0.000	0.000
144	C	407	ASN	0	-0.007	-0.018	16.908	-0.017	-0.017	0.000	0.000	0.000	0.000
145	C	408	SER	0	-0.011	-0.012	14.661	0.023	0.023	0.000	0.000	0.000	0.000
146	C	409	SER	0	0.014	0.016	16.423	0.022	0.022	0.000	0.000	0.000	0.000
147	C	410	MET	0	0.000	0.008	18.998	0.020	0.020	0.000	0.000	0.000	0.000
148	C	411	TYR	0	-0.061	-0.020	21.851	0.008	0.008	0.000	0.000	0.000	0.000
149	C	412	PRO	0	-0.012	-0.005	19.086	0.001	0.001	0.000	0.000	0.000	0.000
150	C	413	LEU	0	0.018	0.017	16.576	0.014	0.014	0.000	0.000	0.000	0.000
151	C	414	VAL	0	-0.001	-0.005	21.172	-0.014	-0.014	0.000	0.000	0.000	0.000
152	C	415	THR	0	-0.020	-0.026	23.151	-0.012	-0.012	0.000	0.000	0.000	0.000
153	C	416	ALA	0	0.007	0.007	21.551	-0.007	-0.007	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.064	-0.036	19.929	0.009	0.009	0.000	0.000	0.000	0.000
155	C	418	GLN	0	0.055	0.035	18.271	-0.008	-0.008	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.854	-0.912	21.979	-0.063	-0.063	0.000	0.000	0.000	0.000
157	C	420	ALA	0	-0.025	-0.013	24.384	0.009	0.009	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.705	-0.813	24.242	-0.056	-0.056	0.000	0.000	0.000	0.000
159	C	422	SER	0	-0.021	-0.030	25.500	0.003	0.003	0.000	0.000	0.000	0.000
160	C	423	SER	0	-0.034	-0.050	24.333	0.002	0.002	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.817	0.886	26.157	0.050	0.050	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.839	0.917	27.204	0.126	0.126	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.016	0.033	20.350	-0.003	-0.003	0.000	0.000	0.000	0.000
164	C	427	ALA	0	0.009	0.014	23.864	0.011	0.011	0.000	0.000	0.000	0.000
165	C	428	HIS	0	-0.053	-0.032	26.357	0.019	0.019	0.000	0.000	0.000	0.000
166	C	429	LEU	0	0.036	0.027	20.780	0.008	0.008	0.000	0.000	0.000	0.000
167	C	430	LEU	0	0.022	0.013	19.438	0.002	0.002	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.040	-0.023	22.334	0.025	0.025	0.000	0.000	0.000	0.000
169	C	432	ALA	0	0.003	0.007	24.930	0.007	0.007	0.000	0.000	0.000	0.000
170	C	433	VAL	0	0.014	0.000	18.382	-0.003	-0.003	0.000	0.000	0.000	0.000
171	C	434	THR	0	-0.007	-0.001	21.568	0.020	0.020	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.809	-0.910	23.255	-0.023	-0.023	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.021	-0.011	22.335	0.001	0.001	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.019	0.011	18.649	0.001	0.001	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.003	-0.002	22.013	0.009	0.009	0.000	0.000	0.000	0.000
176	C	439	TRP	0	0.029	0.007	25.439	-0.002	-0.002	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.034	-0.026	21.143	-0.006	-0.006	0.000	0.000	0.000	0.000
178	C	441	ILE	0	-0.018	0.005	21.734	0.005	0.005	0.000	0.000	0.000	0.000
179	C	442	ALA	0	-0.031	-0.006	24.867	0.002	0.002	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.815	0.922	26.109	0.029	0.029	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.052	-0.027	26.000	0.001	0.001	0.000	0.000	0.000	0.000
182	C	445	GLY	0	0.027	0.016	28.106	0.000	0.000	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.034	-0.017	26.930	0.006	0.006	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.051	0.020	31.218	-0.003	-0.003	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.077	0.015	31.496	0.006	0.006	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.011	0.036	31.062	0.009	0.009	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.039	0.010	28.946	0.008	0.008	0.000	0.000	0.000	0.000
188	C	451	GLN	0	-0.015	-0.011	27.027	0.008	0.008	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.011	-0.007	26.084	0.005	0.005	0.000	0.000	0.000	0.000
190	C	453	MET	0	0.006	0.003	25.751	0.018	0.018	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.762	0.849	20.345	-0.111	-0.111	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.028	0.006	21.522	0.017	0.017	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.021	0.008	21.339	0.017	0.017	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.031	-0.025	20.007	0.046	0.046	0.000	0.000	0.000	0.000
195	C	458	LEU	0	0.001	0.001	16.226	0.038	0.038	0.000	0.000	0.000	0.000
196	C	459	LEU	0	-0.006	-0.007	16.599	0.024	0.024	0.000	0.000	0.000	0.000
197	C	460	MET	0	-0.019	-0.008	18.057	0.027	0.027	0.000	0.000	0.000	0.000
198	C	461	LEU	0	0.006	0.011	13.953	0.042	0.042	0.000	0.000	0.000	0.000
199	C	462	LEU	0	-0.003	0.008	13.308	0.080	0.080	0.000	0.000	0.000	0.000
200	C	463	SER	0	-0.025	-0.022	13.266	0.061	0.061	0.000	0.000	0.000	0.000
201	C	464	HIS	0	0.005	0.007	11.744	0.066	0.066	0.000	0.000	0.000	0.000
202	C	465	VAL	0	0.003	0.011	7.634	0.188	0.188	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.856	0.918	8.938	-0.196	-0.196	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.014	0.004	10.825	0.090	0.090	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.033	0.003	6.250	0.119	0.119	0.000	0.000	0.000	0.000
206	C	469	SER	0	-0.070	-0.042	6.798	0.738	0.738	0.000	0.000	0.000	0.000
207	C	470	ASN	0	0.026	0.008	8.151	0.094	0.094	0.000	0.000	0.000	0.000
208	C	471	LYS	1	0.814	0.905	6.180	-1.271	-1.271	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.026	0.003	4.163	-0.034	0.249	0.001	-0.052	-0.231	0.000
210	C	473	MET	0	-0.022	-0.009	5.154	-0.031	0.183	-0.001	-0.009	-0.205	0.000
211	C	474	GLU	-1	-0.865	-0.910	7.303	0.962	0.962	0.000	0.000	0.000	0.000
212	C	475	HIS	0	0.035	-0.010	2.875	-3.725	-1.862	0.797	-0.566	-2.095	-0.007
213	C	476	LEU	0	-0.019	-0.011	2.197	-0.495	-1.426	4.377	-0.430	-3.016	-0.002
214	C	477	LEU	0	0.043	0.015	5.033	-0.710	-0.624	-0.001	-0.003	-0.082	0.000
215	C	478	ASN	0	-0.055	-0.023	8.392	-0.210	-0.210	0.000	0.000	0.000	0.000
216	C	479	MET	0	-0.019	-0.018	5.640	-0.297	-0.297	0.000	0.000	0.000	0.000
217	C	480	LYS	1	0.788	0.888	7.833	0.099	0.099	0.000	0.000	0.000	0.000
218	C	481	CYS	0	-0.043	-0.017	8.945	-0.078	-0.078	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.779	0.857	10.122	-0.878	-0.878	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.084	-0.032	10.631	-0.103	-0.103	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.019	0.001	7.959	-0.069	-0.069	0.000	0.000	0.000	0.000
222	C	485	VAL	0	-0.057	-0.034	5.463	0.055	0.055	0.000	0.000	0.000	0.000
223	C	486	PRO	0	-0.006	-0.005	8.508	-0.095	-0.095	0.000	0.000	0.000	0.000
224	C	487	VAL	0	0.016	0.003	5.201	-0.370	-0.370	0.000	0.000	0.000	0.000
225	C	488	TYR	0	-0.014	0.000	7.450	0.324	0.324	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.836	-0.927	8.266	-1.143	-1.143	0.000	0.000	0.000	0.000
227	C	490	LEU	0	-0.020	-0.004	9.187	0.113	0.113	0.000	0.000	0.000	0.000
228	C	491	LEU	0	-0.014	-0.030	2.339	-0.446	-0.717	2.219	-0.276	-1.673	-0.001
229	C	492	LEU	0	-0.042	-0.011	5.795	0.000	0.000	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.862	-0.915	7.956	-0.366	-0.366	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.045	-0.021	6.977	0.208	0.208	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.011	-0.003	4.379	0.042	0.151	-0.001	-0.006	-0.101	0.000
233	C	496	ASN	0	-0.069	-0.040	7.294	0.175	0.175	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.871	-0.920	10.578	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(C:1498:YJD)