FMO DATABASE

FMODB ID: PKL3X

Calculation Name: 1X7B-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-(3-fluoro-4-hydroxyphenyl)-7-vinyl-1,3-benzoxazol-5-ol

ligand 3-letter code: 041

PDB ID: 1X7B

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	-3089052.231587
FMO2-HF: Nuclear repulsion	2992549.595066
FMO2-HF: Total energy	-96502.636522
FMO2-MP2: Total energy	-96773.371777

3D Structure

Snapshot

Ligand structure

041

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.
-105.601	-79.338	73.585	-31.825	-68.032	0.030

Interactive mode: IFIE and PIEDA for fragment #235(C:201:041)

Summations of interaction energy for fragment #235(C:201:041)

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.
-105.601	-79.338	73.585	-31.825	-68.032	-0.03

Interaction energy analysis for fragmet #235(C:201:041)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.088

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	0.788	0.893	29.978	-0.127	-0.127	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.165	0.077	25.754	-0.010	-0.010	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.777	-0.856	25.091	0.167	0.167	0.000	0.000	0.000	0.000
4	C	267	GLN	0	0.019	-0.003	24.873	-0.001	-0.001	0.000	0.000	0.000	0.000
5	C	268	LEU	0	0.008	0.023	21.452	-0.012	-0.012	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.018	-0.012	20.404	0.007	0.007	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.013	-0.013	20.071	0.004	0.004	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.002	0.007	20.755	-0.021	-0.021	0.000	0.000	0.000	0.000
9	C	272	LEU	0	-0.002	-0.003	16.430	-0.011	-0.011	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.013	-0.005	16.068	0.008	0.008	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.918	-0.960	16.521	-0.055	-0.055	0.000	0.000	0.000	0.000
12	C	275	ALA	0	0.001	0.009	15.171	-0.053	-0.053	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.733	-0.813	11.076	0.135	0.135	0.000	0.000	0.000	0.000
14	C	277	PRO	0	-0.011	0.011	8.008	-0.017	-0.017	0.000	0.000	0.000	0.000
15	C	278	PRO	0	-0.019	-0.009	10.850	0.111	0.111	0.000	0.000	0.000	0.000
16	C	279	HIS	0	-0.016	-0.021	7.522	-0.559	-0.559	0.000	0.000	0.000	0.000
17	C	280	VAL	0	-0.008	0.007	5.580	0.303	0.303	0.000	0.000	0.000	0.000
18	C	281	LEU	0	0.022	0.020	6.915	-0.143	-0.143	0.000	0.000	0.000	0.000
19	C	282	ILE	0	0.019	0.010	6.190	-0.127	-0.127	0.000	0.000	0.000	0.000
20	C	283	SER	0	-0.079	-0.042	8.720	0.195	0.195	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.809	0.898	11.518	0.146	0.146	0.000	0.000	0.000	0.000
22	C	285	PRO	0	0.048	0.017	13.658	-0.024	-0.024	0.000	0.000	0.000	0.000
23	C	286	SER	0	-0.001	-0.015	13.865	-0.005	-0.005	0.000	0.000	0.000	0.000
24	C	287	ALA	0	-0.050	-0.012	14.934	0.047	0.047	0.000	0.000	0.000	0.000
25	C	288	PRO	0	0.052	0.028	14.028	0.020	0.020	0.000	0.000	0.000	0.000
26	C	289	PHE	0	-0.036	-0.009	10.288	0.017	0.017	0.000	0.000	0.000	0.000
27	C	290	THR	0	0.035	0.011	12.434	-0.046	-0.046	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.781	-0.886	7.127	-1.407	-1.407	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.019	0.004	8.908	0.190	0.190	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.019	-0.020	11.473	0.082	0.082	0.000	0.000	0.000	0.000
31	C	294	MET	0	-0.005	0.008	7.030	0.083	0.083	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.016	0.013	2.546	-1.068	-0.557	2.647	-0.778	-2.380	0.011
33	C	296	MET	0	-0.001	0.019	6.105	0.296	0.296	0.000	0.000	0.000	0.000
34	C	297	SER	0	-0.003	-0.022	7.652	-0.372	-0.372	0.000	0.000	0.000	0.000
35	C	298	LEU	0	0.005	-0.011	2.820	-6.891	-1.873	2.059	-1.485	-5.592	0.015
36	C	299	THR	0	0.028	0.003	2.783	-5.081	-2.762	0.307	-0.996	-1.631	-0.013
37	C	300	LYS	1	0.876	0.950	5.288	-0.520	-0.391	-0.001	-0.005	-0.123	0.000
38	C	301	LEU	0	-0.070	-0.027	2.248	-1.538	-0.169	3.513	-1.229	-3.654	0.004
39	C	302	ALA	0	0.032	0.010	2.341	-2.828	-1.335	0.979	-0.817	-1.655	0.001
40	C	303	ASP	-1	-0.844	-0.909	3.679	0.046	0.288	0.025	-0.030	-0.237	0.000
41	C	304	LYS	1	0.856	0.910	6.849	1.500	1.500	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.789	-0.879	1.607	-32.142	-39.863	18.583	-7.158	-3.705	-0.071
43	C	306	LEU	0	0.038	0.024	5.926	0.873	0.873	0.000	0.000	0.000	0.000
44	C	307	VAL	0	0.008	0.018	8.311	0.325	0.325	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.028	-0.024	8.491	0.380	0.380	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.010	0.031	6.591	0.300	0.300	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.042	0.019	9.796	0.239	0.239	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.088	-0.055	12.723	0.119	0.119	0.000	0.000	0.000	0.000
49	C	312	TRP	0	-0.010	-0.006	10.797	0.068	0.068	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.049	0.004	12.913	0.061	0.061	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.863	0.917	15.093	-0.030	-0.030	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.789	0.910	14.688	0.175	0.175	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.008	0.009	15.658	0.010	0.010	0.000	0.000	0.000	0.000
54	C	317	PRO	0	-0.016	-0.008	19.879	0.009	0.009	0.000	0.000	0.000	0.000
55	C	318	GLY	0	0.012	0.005	23.220	0.018	0.018	0.000	0.000	0.000	0.000
56	C	319	PHE	0	0.036	-0.009	17.290	0.018	0.018	0.000	0.000	0.000	0.000
57	C	320	VAL	0	0.007	0.002	20.932	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.800	-0.882	22.761	0.115	0.115	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.041	0.012	21.226	0.011	0.011	0.000	0.000	0.000	0.000
60	C	323	SER	0	-0.022	-0.047	24.965	-0.018	-0.018	0.000	0.000	0.000	0.000
61	C	324	LEU	0	0.011	-0.005	22.839	0.011	0.011	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.080	0.036	22.621	0.007	0.007	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.754	-0.818	21.753	0.242	0.242	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.097	-0.059	19.338	0.016	0.016	0.000	0.000	0.000	0.000
65	C	328	VAL	0	-0.008	0.010	17.566	-0.025	-0.025	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.919	0.960	17.110	-0.255	-0.255	0.000	0.000	0.000	0.000
67	C	330	LEU	0	-0.071	-0.024	17.301	0.058	0.058	0.000	0.000	0.000	0.000
68	C	331	LEU	0	0.049	0.023	11.879	0.102	0.102	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.868	-0.948	12.823	0.579	0.579	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.023	-0.010	13.189	0.137	0.137	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.097	-0.033	11.368	0.043	0.043	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.102	0.042	5.277	0.332	0.561	-0.001	-0.003	-0.225	0.000
73	C	336	MET	0	0.017	0.017	3.020	-3.473	-0.563	1.136	-0.756	-3.289	0.007
74	C	337	GLU	-1	-0.765	-0.862	5.050	1.946	2.061	-0.001	-0.004	-0.111	0.000
75	C	338	VAL	0	0.007	-0.019	6.539	0.372	0.372	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.036	-0.006	2.582	-3.907	-1.346	5.413	-2.010	-5.964	0.011
77	C	340	MET	0	-0.029	0.012	2.435	-2.601	2.277	3.247	-2.468	-5.657	0.016
78	C	341	MET	0	-0.011	0.000	3.286	-1.051	-1.243	0.050	0.481	-0.340	0.002
79	C	342	GLY	0	0.003	0.003	5.113	-0.931	-0.881	-0.001	-0.008	-0.042	0.000
80	C	343	LEU	0	0.002	0.015	2.470	-4.408	-2.023	2.165	-1.584	-2.967	0.013
81	C	344	MET	0	-0.015	-0.007	4.282	-2.300	-2.041	0.001	-0.036	-0.223	0.000
82	C	345	TRP	0	-0.006	0.008	7.145	-0.625	-0.625	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.754	0.840	2.455	4.197	5.116	0.296	-0.426	-0.789	0.001
84	C	347	SER	0	-0.002	-0.012	7.184	-0.348	-0.348	0.000	0.000	0.000	0.000
85	C	348	ILE	0	0.007	0.023	9.804	-0.141	-0.141	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.859	-0.936	12.492	0.401	0.401	0.000	0.000	0.000	0.000
87	C	350	HIS	0	-0.037	-0.010	12.559	-0.128	-0.128	0.000	0.000	0.000	0.000
88	C	351	PRO	0	0.005	0.017	13.590	0.090	0.090	0.000	0.000	0.000	0.000
89	C	352	GLY	0	0.025	0.020	12.227	-0.024	-0.024	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.868	0.916	10.463	-0.307	-0.307	0.000	0.000	0.000	0.000
91	C	354	LEU	0	0.018	0.022	4.658	-0.068	0.052	-0.001	-0.005	-0.115	0.000
92	C	355	ILE	0	-0.031	-0.025	8.201	-0.214	-0.214	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.036	0.017	2.427	-4.413	-0.358	2.957	-1.412	-5.600	0.012
94	C	357	ALA	0	0.056	0.021	4.389	-2.203	-2.095	-0.001	-0.025	-0.083	0.000
95	C	358	PRO	0	0.012	-0.003	6.952	0.481	0.481	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.745	-0.859	9.737	-0.944	-0.944	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.026	-0.014	4.896	-0.022	-0.022	0.000	0.000	0.000	0.000
98	C	361	VAL	0	-0.020	-0.001	8.245	0.296	0.296	0.000	0.000	0.000	0.000
99	C	362	LEU	0	0.015	0.008	5.787	-0.029	-0.029	0.000	0.000	0.000	0.000
100	C	363	ASP	-1	-0.856	-0.937	8.844	0.428	0.428	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.807	0.873	8.530	-0.019	-0.019	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.815	-0.894	9.481	-0.195	-0.195	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.780	-0.901	10.153	0.173	0.173	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.051	0.029	7.814	-0.067	-0.067	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.827	0.900	8.485	-0.180	-0.180	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.158	-0.059	11.103	-0.044	-0.044	0.000	0.000	0.000	0.000
107	C	370	VAL	0	0.029	-0.015	5.408	0.054	0.054	0.000	0.000	0.000	0.000
108	C	371	GLU	-1	-0.805	-0.873	7.234	-1.870	-1.870	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.028	0.013	6.723	-1.083	-1.083	0.000	0.000	0.000	0.000
110	C	373	ILE	0	-0.019	0.008	2.723	-2.045	-0.414	2.412	-0.837	-3.206	0.009
111	C	374	LEU	0	0.014	0.008	4.924	0.510	0.603	-0.001	-0.002	-0.090	0.000
112	C	375	GLU	-1	-0.863	-0.919	7.303	-1.024	-1.024	0.000	0.000	0.000	0.000
113	C	376	ILE	0	0.027	0.004	2.374	-1.635	-0.369	1.767	-0.585	-2.448	-0.002
114	C	377	PHE	0	-0.002	-0.011	2.797	-0.881	0.403	0.560	-0.404	-1.441	0.004
115	C	378	ASP	-1	-0.777	-0.881	5.002	0.311	0.333	-0.001	-0.003	-0.018	0.000
116	C	379	MET	0	-0.041	-0.009	6.851	0.271	0.271	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.037	0.024	2.706	-0.505	0.077	0.493	-0.227	-0.848	0.000
118	C	381	LEU	0	0.012	0.020	6.732	0.152	0.152	0.000	0.000	0.000	0.000
119	C	382	ALA	0	-0.014	-0.002	9.531	-0.027	-0.027	0.000	0.000	0.000	0.000
120	C	383	THR	0	-0.035	-0.036	9.671	-0.075	-0.075	0.000	0.000	0.000	0.000
121	C	384	THR	0	-0.040	-0.039	9.210	0.091	0.091	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.047	-0.041	11.280	-0.126	-0.126	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.849	0.918	14.675	-0.480	-0.480	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.065	0.014	10.129	-0.105	-0.105	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.874	0.933	13.670	-0.748	-0.748	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.858	-0.895	16.446	0.343	0.343	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.033	-0.010	17.243	-0.066	-0.066	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.867	0.939	18.783	-0.350	-0.350	0.000	0.000	0.000	0.000
129	C	392	LEU	0	0.000	0.020	13.103	-0.047	-0.047	0.000	0.000	0.000	0.000
130	C	393	GLN	0	-0.019	-0.022	16.963	-0.030	-0.030	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.019	0.011	13.519	0.000	0.000	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.866	0.901	16.335	-0.155	-0.155	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.744	-0.829	17.431	0.407	0.407	0.000	0.000	0.000	0.000
134	C	397	TYR	0	-0.032	-0.045	9.115	0.087	0.087	0.000	0.000	0.000	0.000
135	C	398	LEU	0	-0.018	0.009	13.098	0.090	0.090	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.031	-0.011	15.059	-0.012	-0.012	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.026	0.004	12.257	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.853	0.926	8.307	-0.495	-0.495	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.003	0.006	11.949	-0.005	-0.005	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.049	-0.035	15.260	-0.028	-0.028	0.000	0.000	0.000	0.000
141	C	404	ILE	0	-0.026	-0.012	9.278	-0.022	-0.022	0.000	0.000	0.000	0.000
142	C	405	LEU	0	-0.004	-0.009	12.778	-0.011	-0.011	0.000	0.000	0.000	0.000
143	C	406	LEU	0	0.014	0.009	13.697	-0.069	-0.069	0.000	0.000	0.000	0.000
144	C	407	ASN	0	-0.032	-0.011	13.604	-0.163	-0.163	0.000	0.000	0.000	0.000
145	C	408	SER	0	-0.018	-0.003	15.422	-0.076	-0.076	0.000	0.000	0.000	0.000
146	C	409	SER	0	-0.021	-0.028	17.081	-0.070	-0.070	0.000	0.000	0.000	0.000
147	C	410	MET	0	0.008	-0.001	20.358	-0.048	-0.048	0.000	0.000	0.000	0.000
148	C	411	TYR	0	-0.030	-0.036	22.246	-0.023	-0.023	0.000	0.000	0.000	0.000
149	C	412	PRO	0	0.004	0.004	23.530	-0.019	-0.019	0.000	0.000	0.000	0.000
150	C	413	LEU	0	-0.008	0.015	24.018	-0.020	-0.020	0.000	0.000	0.000	0.000
151	C	414	VAL	0	-0.033	-0.007	24.810	-0.014	-0.014	0.000	0.000	0.000	0.000
152	C	415	THR	0	-0.062	-0.045	27.810	-0.017	-0.017	0.000	0.000	0.000	0.000
153	C	416	ALA	0	0.002	-0.005	30.936	-0.001	-0.001	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.057	-0.039	32.677	-0.010	-0.010	0.000	0.000	0.000	0.000
155	C	418	GLN	0	-0.017	0.015	28.386	0.018	0.018	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.713	-0.820	28.113	0.185	0.185	0.000	0.000	0.000	0.000
157	C	420	ALA	0	0.020	0.011	29.380	-0.007	-0.007	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.885	-0.948	30.164	0.130	0.130	0.000	0.000	0.000	0.000
159	C	422	SER	0	-0.006	-0.034	26.016	0.004	0.004	0.000	0.000	0.000	0.000
160	C	423	SER	0	-0.007	-0.024	25.824	0.019	0.019	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.906	0.943	26.540	-0.121	-0.121	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.744	0.866	25.232	-0.146	-0.146	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.018	0.011	20.514	0.006	0.006	0.000	0.000	0.000	0.000
164	C	427	ALA	0	0.020	0.010	23.351	0.022	0.022	0.000	0.000	0.000	0.000
165	C	428	HIS	0	-0.020	-0.012	25.338	0.008	0.008	0.000	0.000	0.000	0.000
166	C	429	LEU	0	-0.020	0.004	20.441	0.000	0.000	0.000	0.000	0.000	0.000
167	C	430	LEU	0	0.040	0.021	19.005	0.009	0.009	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.034	0.001	21.936	0.002	0.002	0.000	0.000	0.000	0.000
169	C	432	ALA	0	0.054	0.021	24.746	0.002	0.002	0.000	0.000	0.000	0.000
170	C	433	VAL	0	-0.002	-0.010	18.146	-0.006	-0.006	0.000	0.000	0.000	0.000
171	C	434	THR	0	-0.032	-0.023	21.216	0.029	0.029	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.912	-0.964	22.653	0.191	0.191	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.032	-0.024	21.858	-0.011	-0.011	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.007	0.002	18.401	-0.005	-0.005	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.023	0.011	21.630	-0.007	-0.007	0.000	0.000	0.000	0.000
176	C	439	TRP	0	0.034	0.008	25.142	-0.020	-0.020	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.016	-0.015	21.001	-0.019	-0.019	0.000	0.000	0.000	0.000
178	C	441	ILE	0	0.000	0.012	21.325	-0.011	-0.011	0.000	0.000	0.000	0.000
179	C	442	ALA	0	0.003	0.022	24.708	-0.015	-0.015	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.820	0.901	26.688	-0.173	-0.173	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.029	-0.022	25.115	-0.012	-0.012	0.000	0.000	0.000	0.000
182	C	445	GLY	0	-0.009	-0.001	27.110	-0.007	-0.007	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.017	0.009	26.039	-0.011	-0.011	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.047	0.016	30.221	0.001	0.001	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.066	0.023	30.904	0.015	0.015	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.054	0.031	30.714	0.020	0.020	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.031	0.010	28.016	0.025	0.025	0.000	0.000	0.000	0.000
188	C	451	GLN	0	-0.036	-0.021	26.543	0.026	0.026	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.011	0.003	25.828	0.022	0.022	0.000	0.000	0.000	0.000
190	C	453	MET	0	0.003	-0.003	25.827	0.019	0.019	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.746	0.848	20.357	-0.342	-0.342	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.036	0.012	21.222	0.043	0.043	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.022	0.009	21.313	0.035	0.035	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.044	-0.041	19.563	0.038	0.038	0.000	0.000	0.000	0.000
195	C	458	LEU	0	0.010	0.003	16.022	0.058	0.058	0.000	0.000	0.000	0.000
196	C	459	LEU	0	0.002	0.002	16.518	0.066	0.066	0.000	0.000	0.000	0.000
197	C	460	MET	0	-0.032	-0.013	17.872	0.019	0.019	0.000	0.000	0.000	0.000
198	C	461	LEU	0	0.005	0.005	13.521	0.012	0.012	0.000	0.000	0.000	0.000
199	C	462	LEU	0	0.013	0.015	13.022	0.168	0.168	0.000	0.000	0.000	0.000
200	C	463	SER	0	-0.011	-0.016	13.204	0.087	0.087	0.000	0.000	0.000	0.000
201	C	464	HIS	0	-0.009	0.004	11.742	0.013	0.013	0.000	0.000	0.000	0.000
202	C	465	VAL	0	0.023	0.011	7.162	0.111	0.111	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.786	0.894	8.773	-0.800	-0.800	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.047	-0.023	9.678	-0.051	-0.051	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.021	0.006	5.840	-0.177	-0.177	0.000	0.000	0.000	0.000
206	C	469	SER	0	0.015	-0.027	5.364	0.081	0.081	0.000	0.000	0.000	0.000
207	C	470	ASN	0	0.021	0.003	6.871	0.289	0.289	0.000	0.000	0.000	0.000
208	C	471	LYS	1	0.795	0.884	4.923	1.272	1.272	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.001	-0.005	2.803	-2.603	-1.460	0.581	-0.621	-1.103	0.003
210	C	473	MET	0	-0.012	-0.007	3.819	-0.076	0.896	0.077	-0.011	-1.039	0.000
211	C	474	GLU	-1	-0.867	-0.910	6.605	-1.818	-1.818	0.000	0.000	0.000	0.000
212	C	475	HIS	0	0.018	0.016	1.773	-25.289	-31.909	20.980	-7.205	-7.155	-0.063
213	C	476	LEU	0	0.028	0.020	2.229	-3.738	-0.093	3.183	-1.593	-5.235	0.007
214	C	477	LEU	0	0.001	0.003	3.383	-0.577	-0.897	0.143	0.583	-0.406	0.003
215	C	478	ASN	0	-0.026	-0.020	5.546	0.483	0.483	0.000	0.000	0.000	0.000
216	C	479	MET	0	-0.005	-0.005	3.245	0.224	0.729	0.018	-0.124	-0.399	0.000
217	C	480	LYS	1	0.803	0.902	5.702	-0.497	-0.497	0.000	0.000	0.000	0.000
218	C	481	CYS	0	-0.063	-0.038	8.067	-0.007	-0.007	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.796	0.883	7.141	1.635	1.635	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.053	-0.023	10.193	-0.028	-0.028	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.005	0.006	7.253	0.070	0.070	0.000	0.000	0.000	0.000
222	C	485	VAL	0	-0.054	-0.018	3.946	-0.125	0.178	0.001	-0.042	-0.262	0.000
223	C	486	PRO	0	-0.017	0.011	7.287	-0.101	-0.101	0.000	0.000	0.000	0.000
224	C	487	VAL	0	-0.024	-0.024	7.032	0.241	0.241	0.000	0.000	0.000	0.000
225	C	488	TYR	0	-0.035	-0.018	8.475	-0.248	-0.248	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.842	-0.927	11.019	0.111	0.111	0.000	0.000	0.000	0.000
227	C	490	LEU	0	0.019	0.011	11.122	0.066	0.066	0.000	0.000	0.000	0.000
228	C	491	LEU	0	-0.036	-0.030	5.246	0.252	0.252	0.000	0.000	0.000	0.000
229	C	492	LEU	0	-0.048	-0.027	9.388	0.313	0.313	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.968	-0.968	11.132	0.153	0.153	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.014	-0.012	10.367	0.011	0.011	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.071	-0.018	6.139	0.251	0.251	0.000	0.000	0.000	0.000
233	C	496	ASN	0	-0.022	-0.027	9.790	-0.160	-0.160	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.825	-0.906	10.143	0.833	0.833	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(C:201:041)