FMO DATABASE

FMODB ID: X1MZX

Calculation Name: 3OMP-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol

ligand 3-letter code: W14

PDB ID: 3OMP

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	-3056013.482666
FMO2-HF: Nuclear repulsion	2959538.00153
FMO2-HF: Total energy	-96475.481137
FMO2-MP2: Total energy	-96745.705219

3D Structure

Snapshot

Ligand structure

W14

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.
-66.526	-41.298	41.400	-20.604	-46.025	0.012

Interactive mode: IFIE and PIEDA for fragment #235(C:1:W14)

Summations of interaction energy for fragment #235(C:1:W14)

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.
-66.526	-41.298	41.4	-20.604	-46.025	-0.012

Interaction energy analysis for fragmet #235(C:1:W14)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.034

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	0.758	0.857	26.301	0.440	0.440	0.000	0.000	0.000	0.000
2	C	265	PRO	0	0.062	0.021	25.452	-0.028	-0.028	0.000	0.000	0.000	0.000
3	C	266	GLU	-1	-0.740	-0.863	24.242	-0.587	-0.587	0.000	0.000	0.000	0.000
4	C	267	GLN	0	0.059	0.047	24.733	-0.040	-0.040	0.000	0.000	0.000	0.000
5	C	268	LEU	0	0.035	0.039	21.362	-0.017	-0.017	0.000	0.000	0.000	0.000
6	C	269	VAL	0	0.005	-0.007	19.883	-0.059	-0.059	0.000	0.000	0.000	0.000
7	C	270	LEU	0	-0.027	-0.006	19.810	-0.073	-0.073	0.000	0.000	0.000	0.000
8	C	271	THR	0	0.021	-0.009	20.566	-0.034	-0.034	0.000	0.000	0.000	0.000
9	C	272	LEU	0	-0.011	-0.012	16.267	-0.040	-0.040	0.000	0.000	0.000	0.000
10	C	273	LEU	0	-0.053	-0.022	15.875	-0.133	-0.133	0.000	0.000	0.000	0.000
11	C	274	GLU	-1	-0.922	-0.967	16.549	-0.692	-0.692	0.000	0.000	0.000	0.000
12	C	275	ALA	0	0.021	0.016	15.670	-0.004	-0.004	0.000	0.000	0.000	0.000
13	C	276	GLU	-1	-0.770	-0.838	10.481	-2.464	-2.464	0.000	0.000	0.000	0.000
14	C	277	PRO	0	0.001	0.014	8.421	0.232	0.232	0.000	0.000	0.000	0.000
15	C	278	PRO	0	-0.019	-0.015	10.411	-0.087	-0.087	0.000	0.000	0.000	0.000
16	C	279	HIS	0	-0.023	-0.010	6.422	-0.783	-0.783	0.000	0.000	0.000	0.000
17	C	280	VAL	0	-0.004	-0.002	5.145	0.822	0.822	0.000	0.000	0.000	0.000
18	C	281	LEU	0	-0.019	-0.014	6.252	-0.051	-0.051	0.000	0.000	0.000	0.000
19	C	282	ILE	0	-0.025	-0.017	6.817	0.148	0.148	0.000	0.000	0.000	0.000
20	C	283	SER	0	-0.049	-0.026	9.328	-0.129	-0.129	0.000	0.000	0.000	0.000
21	C	284	ARG	1	0.788	0.870	10.997	-0.063	-0.063	0.000	0.000	0.000	0.000
22	C	285	PRO	0	-0.007	0.001	12.276	-0.072	-0.072	0.000	0.000	0.000	0.000
23	C	286	SER	0	-0.015	-0.002	15.210	-0.060	-0.060	0.000	0.000	0.000	0.000
24	C	287	ALA	0	-0.032	-0.025	17.748	-0.022	-0.022	0.000	0.000	0.000	0.000
25	C	288	PRO	0	0.007	-0.002	16.878	0.017	0.017	0.000	0.000	0.000	0.000
26	C	289	PHE	0	0.018	0.015	10.050	0.055	0.055	0.000	0.000	0.000	0.000
27	C	290	THR	0	0.022	0.007	13.252	-0.024	-0.024	0.000	0.000	0.000	0.000
28	C	291	GLU	-1	-0.743	-0.861	9.559	1.963	1.963	0.000	0.000	0.000	0.000
29	C	292	ALA	0	0.062	0.024	9.484	0.407	0.407	0.000	0.000	0.000	0.000
30	C	293	SER	0	-0.009	-0.011	10.186	0.184	0.184	0.000	0.000	0.000	0.000
31	C	294	MET	0	0.004	0.023	7.092	0.014	0.014	0.000	0.000	0.000	0.000
32	C	295	MET	0	0.059	0.029	2.810	-2.542	-0.857	0.452	-0.816	-1.321	0.009
33	C	296	MET	0	-0.021	0.018	5.795	0.800	0.800	0.000	0.000	0.000	0.000
34	C	297	SER	0	-0.021	-0.027	7.348	-0.251	-0.251	0.000	0.000	0.000	0.000
35	C	298	LEU	0	-0.001	-0.001	2.193	-2.324	-0.629	1.996	-0.854	-2.837	0.000
36	C	299	THR	0	-0.009	-0.032	2.498	-5.947	-3.169	1.112	-1.427	-2.463	-0.021
37	C	300	LYS	1	0.759	0.863	4.730	-1.533	-1.491	-0.001	-0.006	-0.035	0.000
38	C	301	LEU	0	0.000	0.005	2.632	-2.328	-0.690	0.944	-0.724	-1.857	0.008
39	C	302	ALA	0	0.021	0.012	2.256	-3.251	-0.949	2.992	-1.658	-3.636	0.007
40	C	303	ASP	-1	-0.720	-0.859	3.583	-1.579	-1.598	0.092	0.360	-0.432	0.002
41	C	304	LYS	1	0.802	0.903	6.578	-0.256	-0.256	0.000	0.000	0.000	0.000
42	C	305	GLU	-1	-0.747	-0.845	1.649	-33.718	-39.362	15.672	-6.156	-3.872	-0.064
43	C	306	LEU	0	-0.003	-0.002	5.428	0.152	0.152	0.000	0.000	0.000	0.000
44	C	307	VAL	0	-0.030	-0.020	7.798	0.151	0.151	0.000	0.000	0.000	0.000
45	C	308	HIS	0	-0.010	-0.010	8.362	0.227	0.227	0.000	0.000	0.000	0.000
46	C	309	MET	0	-0.039	0.001	6.965	0.213	0.213	0.000	0.000	0.000	0.000
47	C	310	ILE	0	0.028	0.011	10.340	0.159	0.159	0.000	0.000	0.000	0.000
48	C	311	SER	0	-0.011	-0.020	13.490	0.112	0.112	0.000	0.000	0.000	0.000
49	C	312	TRP	0	-0.051	-0.012	11.734	-0.005	-0.005	0.000	0.000	0.000	0.000
50	C	313	ALA	0	0.053	0.018	13.784	0.085	0.085	0.000	0.000	0.000	0.000
51	C	314	LYS	1	0.880	0.929	15.800	0.486	0.486	0.000	0.000	0.000	0.000
52	C	315	LYS	1	0.818	0.927	15.062	1.111	1.111	0.000	0.000	0.000	0.000
53	C	316	ILE	0	-0.041	-0.006	15.871	0.037	0.037	0.000	0.000	0.000	0.000
54	C	317	PRO	0	0.004	-0.007	20.365	0.042	0.042	0.000	0.000	0.000	0.000
55	C	318	GLY	0	0.000	-0.012	23.366	-0.025	-0.025	0.000	0.000	0.000	0.000
56	C	319	PHE	0	0.009	-0.012	17.541	0.005	0.005	0.000	0.000	0.000	0.000
57	C	320	VAL	0	0.003	0.004	21.942	0.033	0.033	0.000	0.000	0.000	0.000
58	C	321	GLU	-1	-0.866	-0.922	23.590	-0.335	-0.335	0.000	0.000	0.000	0.000
59	C	322	LEU	0	-0.055	-0.012	21.630	0.029	0.029	0.000	0.000	0.000	0.000
60	C	323	SER	0	-0.001	-0.028	25.465	0.012	0.012	0.000	0.000	0.000	0.000
61	C	324	LEU	0	-0.009	-0.013	23.586	-0.024	-0.024	0.000	0.000	0.000	0.000
62	C	325	PHE	0	0.065	0.029	22.936	-0.009	-0.009	0.000	0.000	0.000	0.000
63	C	326	ASP	-1	-0.751	-0.821	21.289	-0.190	-0.190	0.000	0.000	0.000	0.000
64	C	327	GLN	0	-0.091	-0.049	19.878	-0.079	-0.079	0.000	0.000	0.000	0.000
65	C	328	VAL	0	0.006	0.011	17.197	-0.073	-0.073	0.000	0.000	0.000	0.000
66	C	329	ARG	1	0.929	0.955	16.551	-0.005	-0.005	0.000	0.000	0.000	0.000
67	C	330	LEU	0	-0.033	-0.027	16.920	0.017	0.017	0.000	0.000	0.000	0.000
68	C	331	LEU	0	0.022	0.012	12.124	-0.089	-0.089	0.000	0.000	0.000	0.000
69	C	332	GLU	-1	-0.898	-0.964	12.123	-0.017	-0.017	0.000	0.000	0.000	0.000
70	C	333	SER	0	-0.055	-0.025	12.625	0.087	0.087	0.000	0.000	0.000	0.000
71	C	334	CYS	0	-0.027	-0.002	10.865	-0.045	-0.045	0.000	0.000	0.000	0.000
72	C	335	TRP	0	0.071	0.024	5.227	-0.406	-0.406	0.000	0.000	0.000	0.000
73	C	336	MET	0	0.017	0.024	2.945	-3.925	-2.009	1.830	-0.957	-2.789	-0.002
74	C	337	GLU	-1	-0.798	-0.895	4.462	-2.082	-1.904	-0.001	-0.015	-0.162	0.000
75	C	338	VAL	0	-0.020	-0.012	6.413	-0.598	-0.598	0.000	0.000	0.000	0.000
76	C	339	LEU	0	-0.023	0.000	2.665	-3.637	-1.606	3.205	-1.313	-3.923	0.012
77	C	340	MET	0	-0.036	-0.004	2.273	-7.370	-4.166	4.044	-1.804	-5.445	-0.011
78	C	341	MET	0	0.002	0.002	3.357	0.918	0.912	0.010	0.210	-0.214	0.000
79	C	342	GLY	0	-0.009	0.001	5.052	0.664	0.664	0.000	0.000	0.000	0.000
80	C	343	LEU	0	0.007	0.013	2.561	-2.366	-0.187	2.417	-1.086	-3.510	0.007
81	C	344	MET	0	-0.011	0.003	4.531	1.254	1.378	0.000	-0.026	-0.099	0.000
82	C	345	TRP	0	-0.021	-0.009	7.334	0.642	0.642	0.000	0.000	0.000	0.000
83	C	346	ARG	1	0.729	0.815	2.655	8.351	9.594	0.102	-0.552	-0.793	0.000
84	C	347	SER	0	0.013	-0.005	7.653	0.472	0.472	0.000	0.000	0.000	0.000
85	C	348	ILE	0	-0.001	0.014	10.272	0.250	0.250	0.000	0.000	0.000	0.000
86	C	349	ASP	-1	-0.879	-0.945	12.983	-0.767	-0.767	0.000	0.000	0.000	0.000
87	C	350	HIS	0	-0.039	-0.013	12.957	0.198	0.198	0.000	0.000	0.000	0.000
88	C	351	PRO	0	-0.023	-0.012	14.375	-0.021	-0.021	0.000	0.000	0.000	0.000
89	C	352	GLY	0	-0.003	-0.001	13.868	0.024	0.024	0.000	0.000	0.000	0.000
90	C	353	LYS	1	0.832	0.896	11.493	0.270	0.270	0.000	0.000	0.000	0.000
91	C	354	LEU	0	-0.020	0.004	5.427	-0.178	-0.178	0.000	0.000	0.000	0.000
92	C	355	ILE	0	0.004	0.004	8.349	0.345	0.345	0.000	0.000	0.000	0.000
93	C	356	PHE	0	0.026	0.003	2.025	-5.332	-2.324	3.822	-1.386	-5.443	0.010
94	C	357	ALA	0	0.055	0.032	4.620	-1.674	-1.499	-0.001	-0.015	-0.159	0.000
95	C	358	PRO	0	-0.018	-0.020	7.207	0.233	0.233	0.000	0.000	0.000	0.000
96	C	359	ASP	-1	-0.829	-0.918	10.737	0.101	0.101	0.000	0.000	0.000	0.000
97	C	360	LEU	0	-0.006	0.003	4.878	0.216	0.216	0.000	0.000	0.000	0.000
98	C	361	VAL	0	-0.001	0.010	8.250	-0.063	-0.063	0.000	0.000	0.000	0.000
99	C	362	LEU	0	-0.018	0.003	6.428	0.143	0.143	0.000	0.000	0.000	0.000
100	C	363	ASP	-1	-0.797	-0.892	9.981	-0.255	-0.255	0.000	0.000	0.000	0.000
101	C	364	ARG	1	0.817	0.874	10.478	0.001	0.001	0.000	0.000	0.000	0.000
102	C	365	ASP	-1	-0.842	-0.908	10.943	0.368	0.368	0.000	0.000	0.000	0.000
103	C	366	GLU	-1	-0.731	-0.831	10.793	0.446	0.446	0.000	0.000	0.000	0.000
104	C	367	GLY	0	0.030	0.011	8.353	0.189	0.189	0.000	0.000	0.000	0.000
105	C	368	LYS	1	0.826	0.897	9.132	-0.353	-0.353	0.000	0.000	0.000	0.000
106	C	369	CYS	0	-0.065	-0.022	11.444	-0.041	-0.041	0.000	0.000	0.000	0.000
107	C	370	VAL	0	0.006	0.007	6.207	0.104	0.104	0.000	0.000	0.000	0.000
108	C	371	GLU	-1	-0.796	-0.881	9.489	1.361	1.361	0.000	0.000	0.000	0.000
109	C	372	GLY	0	0.015	-0.002	8.491	0.321	0.321	0.000	0.000	0.000	0.000
110	C	373	ILE	0	-0.007	0.019	2.503	-1.617	-0.435	0.826	-0.752	-1.257	0.010
111	C	374	LEU	0	-0.001	-0.002	6.102	-0.234	-0.234	0.000	0.000	0.000	0.000
112	C	375	GLU	-1	-0.817	-0.891	8.364	0.661	0.661	0.000	0.000	0.000	0.000
113	C	376	ILE	0	0.022	0.007	2.993	-1.674	-0.359	0.135	-0.515	-0.935	0.003
114	C	377	PHE	0	-0.009	-0.011	4.234	-0.988	-0.713	-0.001	-0.015	-0.259	0.000
115	C	378	ASP	-1	-0.785	-0.886	7.422	-0.185	-0.185	0.000	0.000	0.000	0.000
116	C	379	MET	0	-0.045	-0.014	8.070	-0.208	-0.208	0.000	0.000	0.000	0.000
117	C	380	LEU	0	0.033	0.022	3.379	-0.790	-0.241	0.025	-0.106	-0.468	0.000
118	C	381	LEU	0	0.028	0.027	7.607	-0.101	-0.101	0.000	0.000	0.000	0.000
119	C	382	ALA	0	-0.014	0.011	10.710	-0.001	-0.001	0.000	0.000	0.000	0.000
120	C	383	THR	0	-0.024	-0.029	9.488	0.054	0.054	0.000	0.000	0.000	0.000
121	C	384	THR	0	-0.016	-0.029	9.192	-0.115	-0.115	0.000	0.000	0.000	0.000
122	C	385	SER	0	-0.062	-0.043	11.562	0.084	0.084	0.000	0.000	0.000	0.000
123	C	386	ARG	1	0.808	0.876	14.449	0.514	0.514	0.000	0.000	0.000	0.000
124	C	387	PHE	0	0.054	0.005	10.177	0.066	0.066	0.000	0.000	0.000	0.000
125	C	388	ARG	1	0.847	0.927	14.077	0.775	0.775	0.000	0.000	0.000	0.000
126	C	389	GLU	-1	-0.828	-0.886	17.257	-0.365	-0.365	0.000	0.000	0.000	0.000
127	C	390	LEU	0	-0.019	-0.004	17.644	0.047	0.047	0.000	0.000	0.000	0.000
128	C	391	LYS	1	0.840	0.924	18.627	0.534	0.534	0.000	0.000	0.000	0.000
129	C	392	LEU	0	0.002	0.023	13.252	0.040	0.040	0.000	0.000	0.000	0.000
130	C	393	GLN	0	-0.013	-0.019	17.087	-0.026	-0.026	0.000	0.000	0.000	0.000
131	C	394	HIS	0	0.040	0.022	13.597	0.026	0.026	0.000	0.000	0.000	0.000
132	C	395	LYS	1	0.901	0.920	15.999	0.578	0.578	0.000	0.000	0.000	0.000
133	C	396	GLU	-1	-0.739	-0.823	17.663	-0.653	-0.653	0.000	0.000	0.000	0.000
134	C	397	TYR	0	-0.007	-0.027	8.881	-0.129	-0.129	0.000	0.000	0.000	0.000
135	C	398	LEU	0	-0.010	0.008	13.447	-0.089	-0.089	0.000	0.000	0.000	0.000
136	C	399	CYS	0	-0.052	-0.019	14.951	0.023	0.023	0.000	0.000	0.000	0.000
137	C	400	VAL	0	0.037	0.003	12.791	0.031	0.031	0.000	0.000	0.000	0.000
138	C	401	LYS	1	0.821	0.897	8.196	2.809	2.809	0.000	0.000	0.000	0.000
139	C	402	ALA	0	0.021	0.016	12.181	0.022	0.022	0.000	0.000	0.000	0.000
140	C	403	MET	0	-0.038	-0.033	15.348	0.092	0.092	0.000	0.000	0.000	0.000
141	C	404	ILE	0	-0.025	-0.011	9.838	0.077	0.077	0.000	0.000	0.000	0.000
142	C	405	LEU	0	-0.018	-0.001	13.421	0.086	0.086	0.000	0.000	0.000	0.000
143	C	406	LEU	0	-0.003	-0.008	14.465	0.129	0.129	0.000	0.000	0.000	0.000
144	C	407	ASN	0	-0.058	-0.029	17.154	0.081	0.081	0.000	0.000	0.000	0.000
145	C	408	SER	0	0.017	0.010	17.064	0.045	0.045	0.000	0.000	0.000	0.000
146	C	409	SER	0	0.016	0.005	18.246	0.026	0.026	0.000	0.000	0.000	0.000
147	C	410	MET	0	-0.024	0.011	19.575	0.037	0.037	0.000	0.000	0.000	0.000
148	C	411	TYR	0	0.005	0.015	20.928	0.041	0.041	0.000	0.000	0.000	0.000
149	C	412	PRO	0	-0.010	-0.016	24.708	-0.013	-0.013	0.000	0.000	0.000	0.000
150	C	413	LEU	0	0.036	0.028	23.538	0.021	0.021	0.000	0.000	0.000	0.000
151	C	414	VAL	0	0.019	-0.001	27.685	-0.010	-0.010	0.000	0.000	0.000	0.000
152	C	415	THR	0	-0.008	0.002	26.866	0.009	0.009	0.000	0.000	0.000	0.000
153	C	416	ALA	0	-0.032	-0.026	30.037	-0.009	-0.009	0.000	0.000	0.000	0.000
154	C	417	THR	0	-0.040	-0.016	28.268	-0.015	-0.015	0.000	0.000	0.000	0.000
155	C	418	GLN	0	-0.039	-0.017	31.507	0.012	0.012	0.000	0.000	0.000	0.000
156	C	419	ASP	-1	-0.777	-0.878	30.464	-0.107	-0.107	0.000	0.000	0.000	0.000
157	C	420	ALA	0	-0.014	-0.027	29.903	-0.019	-0.019	0.000	0.000	0.000	0.000
158	C	421	ASP	-1	-0.872	-0.925	30.896	-0.215	-0.215	0.000	0.000	0.000	0.000
159	C	422	SER	0	0.005	-0.010	25.692	-0.036	-0.036	0.000	0.000	0.000	0.000
160	C	423	SER	0	0.039	0.008	25.870	-0.028	-0.028	0.000	0.000	0.000	0.000
161	C	424	ARG	1	0.906	0.947	26.732	0.205	0.205	0.000	0.000	0.000	0.000
162	C	425	LYS	1	0.814	0.897	27.214	0.222	0.222	0.000	0.000	0.000	0.000
163	C	426	LEU	0	0.071	0.050	20.394	-0.028	-0.028	0.000	0.000	0.000	0.000
164	C	427	ALA	0	0.028	0.013	23.344	-0.037	-0.037	0.000	0.000	0.000	0.000
165	C	428	HIS	0	-0.003	0.011	25.345	0.002	0.002	0.000	0.000	0.000	0.000
166	C	429	LEU	0	-0.005	0.010	20.580	-0.013	-0.013	0.000	0.000	0.000	0.000
167	C	430	LEU	0	0.022	0.018	19.493	-0.037	-0.037	0.000	0.000	0.000	0.000
168	C	431	ASN	0	-0.041	-0.023	22.208	-0.011	-0.011	0.000	0.000	0.000	0.000
169	C	432	ALA	0	-0.012	0.002	24.828	-0.009	-0.009	0.000	0.000	0.000	0.000
170	C	433	VAL	0	0.026	0.004	18.551	-0.011	-0.011	0.000	0.000	0.000	0.000
171	C	434	THR	0	0.011	-0.004	21.910	-0.029	-0.029	0.000	0.000	0.000	0.000
172	C	435	ASP	-1	-0.859	-0.936	23.424	-0.377	-0.377	0.000	0.000	0.000	0.000
173	C	436	ALA	0	-0.056	-0.024	22.226	0.011	0.011	0.000	0.000	0.000	0.000
174	C	437	LEU	0	0.041	0.021	18.842	-0.004	-0.004	0.000	0.000	0.000	0.000
175	C	438	VAL	0	0.026	0.009	21.960	0.011	0.011	0.000	0.000	0.000	0.000
176	C	439	TRP	0	0.002	-0.001	25.430	0.008	0.008	0.000	0.000	0.000	0.000
177	C	440	VAL	0	-0.039	-0.034	21.163	0.017	0.017	0.000	0.000	0.000	0.000
178	C	441	ILE	0	0.000	0.015	21.848	0.011	0.011	0.000	0.000	0.000	0.000
179	C	442	ALA	0	-0.010	0.007	24.770	0.023	0.023	0.000	0.000	0.000	0.000
180	C	443	LYS	1	0.823	0.923	25.194	0.520	0.520	0.000	0.000	0.000	0.000
181	C	444	SER	0	-0.052	-0.030	25.947	0.014	0.014	0.000	0.000	0.000	0.000
182	C	445	GLY	0	-0.004	0.001	27.955	0.017	0.017	0.000	0.000	0.000	0.000
183	C	446	ILE	0	-0.027	0.000	27.277	0.026	0.026	0.000	0.000	0.000	0.000
184	C	447	SER	0	0.053	0.021	31.481	-0.006	-0.006	0.000	0.000	0.000	0.000
185	C	448	SER	0	0.064	0.023	31.820	-0.016	-0.016	0.000	0.000	0.000	0.000
186	C	449	GLN	0	0.020	0.021	31.034	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	450	GLN	0	0.038	0.009	29.494	-0.003	-0.003	0.000	0.000	0.000	0.000
188	C	451	GLN	0	-0.017	-0.015	27.324	-0.032	-0.032	0.000	0.000	0.000	0.000
189	C	452	SER	0	0.013	-0.003	26.310	-0.028	-0.028	0.000	0.000	0.000	0.000
190	C	453	MET	0	-0.003	0.007	26.128	-0.018	-0.018	0.000	0.000	0.000	0.000
191	C	454	ARG	1	0.759	0.839	20.464	0.567	0.567	0.000	0.000	0.000	0.000
192	C	455	LEU	0	0.035	0.012	21.810	-0.046	-0.046	0.000	0.000	0.000	0.000
193	C	456	ALA	0	0.024	0.010	21.626	-0.030	-0.030	0.000	0.000	0.000	0.000
194	C	457	ASN	0	-0.043	-0.027	20.439	-0.013	-0.013	0.000	0.000	0.000	0.000
195	C	458	LEU	0	0.018	0.005	16.506	-0.043	-0.043	0.000	0.000	0.000	0.000
196	C	459	LEU	0	-0.009	-0.003	16.890	-0.064	-0.064	0.000	0.000	0.000	0.000
197	C	460	MET	0	-0.026	-0.013	18.217	0.013	0.013	0.000	0.000	0.000	0.000
198	C	461	LEU	0	0.018	0.011	13.445	0.017	0.017	0.000	0.000	0.000	0.000
199	C	462	LEU	0	0.001	0.015	13.390	-0.119	-0.119	0.000	0.000	0.000	0.000
200	C	463	SER	0	-0.020	-0.017	13.268	-0.009	-0.009	0.000	0.000	0.000	0.000
201	C	464	HIS	0	-0.012	0.000	12.093	0.029	0.029	0.000	0.000	0.000	0.000
202	C	465	VAL	0	-0.005	0.002	7.682	-0.057	-0.057	0.000	0.000	0.000	0.000
203	C	466	ARG	1	0.828	0.899	8.585	0.351	0.351	0.000	0.000	0.000	0.000
204	C	467	HIS	0	-0.034	-0.016	10.122	0.164	0.164	0.000	0.000	0.000	0.000
205	C	468	ALA	0	0.034	0.008	6.395	0.228	0.228	0.000	0.000	0.000	0.000
206	C	469	SER	0	0.021	-0.003	5.600	0.375	0.375	0.000	0.000	0.000	0.000
207	C	470	ASN	0	0.008	-0.010	5.899	0.568	0.568	0.000	0.000	0.000	0.000
208	C	471	LYS	1	0.776	0.876	6.851	-0.684	-0.684	0.000	0.000	0.000	0.000
209	C	472	GLY	0	0.029	0.007	2.719	-0.240	0.478	1.194	-0.985	-0.927	0.007
210	C	473	MET	0	-0.014	-0.004	3.115	1.923	1.398	0.079	1.227	-0.780	0.001
211	C	474	GLU	-1	-0.885	-0.930	5.734	1.436	1.436	0.000	0.000	0.000	0.000
212	C	475	HIS	0	-0.024	-0.023	3.680	0.584	1.106	0.016	-0.128	-0.410	0.000
213	C	476	LEU	0	0.028	0.009	2.673	-2.559	-0.089	0.439	-1.079	-1.831	0.010
214	C	477	LEU	0	0.023	0.005	4.235	-0.698	-0.579	0.001	-0.026	-0.095	0.000
215	C	478	ASN	0	-0.015	-0.002	7.545	-0.405	-0.405	0.000	0.000	0.000	0.000
216	C	479	MET	0	-0.041	-0.016	5.079	-0.431	-0.357	-0.001	0.000	-0.073	0.000
217	C	480	LYS	1	0.855	0.918	7.678	-1.882	-1.882	0.000	0.000	0.000	0.000
218	C	481	CYS	0	-0.058	-0.032	9.805	-0.400	-0.400	0.000	0.000	0.000	0.000
219	C	482	LYS	1	0.764	0.860	10.420	-1.910	-1.910	0.000	0.000	0.000	0.000
220	C	483	ASN	0	-0.087	-0.042	12.454	-0.168	-0.168	0.000	0.000	0.000	0.000
221	C	484	VAL	0	-0.012	0.007	8.772	-0.093	-0.093	0.000	0.000	0.000	0.000
222	C	485	VAL	0	-0.032	-0.025	6.403	-0.010	-0.010	0.000	0.000	0.000	0.000
223	C	486	PRO	0	0.005	0.015	9.524	0.048	0.048	0.000	0.000	0.000	0.000
224	C	487	VAL	0	-0.006	-0.006	7.728	-0.097	-0.097	0.000	0.000	0.000	0.000
225	C	488	TYR	0	0.027	0.010	10.477	-0.278	-0.278	0.000	0.000	0.000	0.000
226	C	489	ASP	-1	-0.830	-0.910	11.328	0.363	0.363	0.000	0.000	0.000	0.000
227	C	490	LEU	0	0.066	0.032	12.060	0.105	0.105	0.000	0.000	0.000	0.000
228	C	491	LEU	0	-0.007	-0.009	5.319	0.051	0.051	0.000	0.000	0.000	0.000
229	C	492	LEU	0	-0.043	-0.015	9.725	0.260	0.260	0.000	0.000	0.000	0.000
230	C	493	GLU	-1	-0.947	-0.967	12.063	0.268	0.268	0.000	0.000	0.000	0.000
231	C	494	MET	0	-0.011	-0.012	10.354	-0.003	-0.003	0.000	0.000	0.000	0.000
232	C	495	LEU	0	-0.026	-0.006	7.065	0.092	0.092	0.000	0.000	0.000	0.000
233	C	496	ASN	0	-0.070	-0.026	10.550	0.311	0.311	0.000	0.000	0.000	0.000
234	C	497	ALA	-1	-0.892	-0.929	14.145	0.484	0.484	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(C:1:W14)