FMO DATABASE

FMODB ID: P54ZX

Calculation Name: 2FSZ-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 4-hydroxytamoxifen

ligand 3-letter code: OHT

PDB ID: 2FSZ

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	OHT=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2989750.807023
FMO2-HF: Nuclear repulsion	2892996.649107
FMO2-HF: Total energy	-96754.157916
FMO2-MP2: Total energy	-97025.891427

3D Structure

Snapshot

Ligand structure

OHT

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.
-244.244	-209.772	91.122	-40.441	-85.156	0.194

Interactive mode: IFIE and PIEDA for fragment #235(A:101:OHT)

Summations of interaction energy for fragment #235(A:101:OHT)

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.
-244.244	-209.772	91.122	-40.441	-85.156	-0.194

Interaction energy analysis for fragmet #235(A:101:OHT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.857

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	264	SER	1	0.853	0.913	28.501	9.768	9.768	0.000	0.000	0.000	0.000
2	A	265	PRO	0	0.148	0.070	26.210	-0.218	-0.218	0.000	0.000	0.000	0.000
3	A	266	GLU	-1	-0.902	-0.937	25.529	-9.077	-9.077	0.000	0.000	0.000	0.000
4	A	267	GLN	0	0.018	0.002	25.923	-0.342	-0.342	0.000	0.000	0.000	0.000
5	A	268	LEU	0	0.026	0.023	21.488	-0.216	-0.216	0.000	0.000	0.000	0.000
6	A	269	VAL	0	0.013	0.002	21.212	-0.443	-0.443	0.000	0.000	0.000	0.000
7	A	270	LEU	0	0.019	-0.015	20.762	-0.386	-0.386	0.000	0.000	0.000	0.000
8	A	271	THR	0	0.021	-0.005	21.084	-0.157	-0.157	0.000	0.000	0.000	0.000
9	A	272	LEU	0	-0.030	-0.022	17.145	-0.542	-0.542	0.000	0.000	0.000	0.000
10	A	273	LEU	0	-0.091	-0.021	16.495	-0.511	-0.511	0.000	0.000	0.000	0.000
11	A	274	GLU	-1	-0.935	-0.967	16.642	-11.994	-11.994	0.000	0.000	0.000	0.000
12	A	275	ALA	0	-0.034	-0.009	16.369	-0.258	-0.258	0.000	0.000	0.000	0.000
13	A	276	GLU	-1	-0.858	-0.907	12.147	-17.714	-17.714	0.000	0.000	0.000	0.000
14	A	277	PRO	0	-0.033	-0.015	8.813	0.104	0.104	0.000	0.000	0.000	0.000
15	A	278	PRO	0	-0.007	0.004	10.597	0.630	0.630	0.000	0.000	0.000	0.000
16	A	279	HIS	0	0.019	-0.002	8.175	-1.393	-1.393	0.000	0.000	0.000	0.000
17	A	280	VAL	0	-0.015	-0.005	5.961	0.630	0.630	0.000	0.000	0.000	0.000
18	A	281	LEU	0	-0.003	0.007	7.632	0.121	0.121	0.000	0.000	0.000	0.000
19	A	282	ILE	0	-0.056	-0.041	6.203	-1.062	-1.062	0.000	0.000	0.000	0.000
20	A	283	SER	0	0.026	0.015	9.345	0.837	0.837	0.000	0.000	0.000	0.000
21	A	284	ARG	1	0.897	0.948	11.328	13.878	13.878	0.000	0.000	0.000	0.000
22	A	285	PRO	0	-0.038	-0.017	11.966	0.338	0.338	0.000	0.000	0.000	0.000
23	A	286	SER	0	0.016	0.000	14.958	0.687	0.687	0.000	0.000	0.000	0.000
24	A	287	ALA	0	-0.016	0.000	18.059	0.380	0.380	0.000	0.000	0.000	0.000
25	A	288	PRO	0	0.001	0.013	16.091	-0.514	-0.514	0.000	0.000	0.000	0.000
26	A	289	PHE	0	0.016	0.008	10.012	-0.430	-0.430	0.000	0.000	0.000	0.000
27	A	290	THR	0	-0.043	-0.005	11.644	0.747	0.747	0.000	0.000	0.000	0.000
28	A	291	GLU	-1	-0.788	-0.880	6.967	-20.058	-20.058	0.000	0.000	0.000	0.000
29	A	292	ALA	0	0.011	-0.019	7.443	-1.691	-1.691	0.000	0.000	0.000	0.000
30	A	293	SER	0	0.084	0.028	8.824	-2.052	-2.052	0.000	0.000	0.000	0.000
31	A	294	MET	0	0.048	0.019	5.187	-1.680	-1.680	0.000	0.000	0.000	0.000
32	A	295	MET	0	0.021	0.015	1.949	-2.698	-3.410	6.454	-1.358	-4.384	0.009
33	A	296	MET	0	-0.048	-0.011	4.395	-5.615	-5.360	-0.001	-0.022	-0.233	0.000
34	A	297	SER	0	-0.033	-0.030	6.768	-2.002	-2.002	0.000	0.000	0.000	0.000
35	A	298	LEU	0	0.032	0.014	2.147	-5.014	-3.371	4.980	-1.241	-5.382	0.001
36	A	299	THR	0	0.033	0.021	2.046	-12.766	-8.911	5.985	-3.384	-6.456	-0.027
37	A	300	LYS	1	0.915	0.976	3.188	22.138	21.868	0.040	0.889	-0.658	-0.001
38	A	301	LEU	0	-0.056	-0.034	2.067	-0.683	0.366	2.180	-0.807	-2.423	0.002
39	A	302	ALA	0	0.086	0.048	2.433	-3.990	-0.477	2.122	-1.544	-4.090	0.010
40	A	303	ASP	-1	-0.791	-0.890	1.837	-125.699	-121.506	11.135	-7.953	-7.375	-0.104
41	A	304	LYS	1	0.872	0.938	4.418	35.862	36.049	-0.001	-0.041	-0.146	0.000
42	A	305	GLU	-1	-0.797	-0.889	1.702	-61.837	-65.878	18.972	-8.693	-6.239	-0.102
43	A	306	LEU	0	-0.010	-0.004	3.170	3.121	4.083	0.079	-0.191	-0.850	-0.001
44	A	307	VAL	0	-0.042	-0.012	7.254	3.738	3.738	0.000	0.000	0.000	0.000
45	A	308	HIS	0	-0.030	-0.024	8.202	3.424	3.424	0.000	0.000	0.000	0.000
46	A	309	MET	0	-0.025	0.006	7.257	2.448	2.448	0.000	0.000	0.000	0.000
47	A	310	ILE	0	0.036	0.031	9.555	2.582	2.582	0.000	0.000	0.000	0.000
48	A	311	SER	0	-0.029	-0.034	12.322	2.003	2.003	0.000	0.000	0.000	0.000
49	A	312	TRP	0	0.002	0.006	11.829	1.025	1.025	0.000	0.000	0.000	0.000
50	A	313	ALA	0	0.051	0.002	13.868	1.258	1.258	0.000	0.000	0.000	0.000
51	A	314	LYS	1	0.902	0.955	15.531	19.009	19.009	0.000	0.000	0.000	0.000
52	A	315	LYS	1	0.929	0.973	16.245	16.594	16.594	0.000	0.000	0.000	0.000
53	A	316	ILE	0	-0.009	0.021	15.177	0.869	0.869	0.000	0.000	0.000	0.000
54	A	317	PRO	0	0.000	-0.011	19.393	0.045	0.045	0.000	0.000	0.000	0.000
55	A	318	GLY	0	0.057	0.027	23.159	-0.071	-0.071	0.000	0.000	0.000	0.000
56	A	319	PHE	0	0.020	0.019	15.160	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	320	VAL	0	-0.033	-0.024	19.926	-0.182	-0.182	0.000	0.000	0.000	0.000
58	A	321	GLU	-1	-0.982	-0.984	21.437	-10.995	-10.995	0.000	0.000	0.000	0.000
59	A	322	LEU	0	-0.087	-0.030	19.613	0.499	0.499	0.000	0.000	0.000	0.000
60	A	323	SER	0	0.032	0.014	21.147	-0.576	-0.576	0.000	0.000	0.000	0.000
61	A	324	LEU	0	0.022	-0.012	17.103	-0.474	-0.474	0.000	0.000	0.000	0.000
62	A	325	PHE	0	0.028	0.013	16.762	-1.195	-1.195	0.000	0.000	0.000	0.000
63	A	326	ASP	-1	-0.786	-0.881	16.365	-15.329	-15.329	0.000	0.000	0.000	0.000
64	A	327	GLN	0	-0.095	-0.059	15.700	-1.519	-1.519	0.000	0.000	0.000	0.000
65	A	328	VAL	0	0.020	0.002	11.357	-1.281	-1.281	0.000	0.000	0.000	0.000
66	A	329	ARG	1	0.885	0.940	11.655	13.579	13.579	0.000	0.000	0.000	0.000
67	A	330	LEU	0	-0.015	0.000	12.987	-0.843	-0.843	0.000	0.000	0.000	0.000
68	A	331	LEU	0	-0.003	-0.029	9.690	-1.001	-1.001	0.000	0.000	0.000	0.000
69	A	332	GLU	-1	-0.986	-1.001	8.209	-31.298	-31.298	0.000	0.000	0.000	0.000
70	A	333	SER	0	0.013	0.010	8.729	-1.437	-1.437	0.000	0.000	0.000	0.000
71	A	334	CYS	0	-0.079	0.009	10.887	-0.179	-0.179	0.000	0.000	0.000	0.000
72	A	335	TRP	0	0.049	0.008	1.988	-8.901	-7.281	2.907	-1.301	-3.226	-0.013
73	A	336	MET	0	0.011	0.019	2.699	-5.479	-3.246	3.448	-1.146	-4.533	0.004
74	A	337	GLU	-1	-0.842	-0.938	5.312	-19.749	-19.749	0.000	0.000	0.000	0.000
75	A	338	VAL	0	-0.013	-0.002	6.782	1.548	1.548	0.000	0.000	0.000	0.000
76	A	339	LEU	0	-0.021	-0.008	2.737	-2.147	1.265	1.197	-1.152	-3.457	0.010
77	A	340	MET	0	-0.013	-0.004	2.411	0.082	2.886	1.522	-1.015	-3.312	-0.008
78	A	341	MET	0	0.000	0.015	3.704	2.500	2.591	0.002	0.034	-0.126	0.000
79	A	342	GLY	0	-0.004	-0.005	5.513	1.406	1.406	0.000	0.000	0.000	0.000
80	A	343	LEU	0	-0.034	-0.012	2.410	-1.746	0.814	1.503	-1.023	-3.041	0.009
81	A	344	MET	0	-0.023	-0.013	4.475	0.913	1.047	0.000	-0.026	-0.108	0.000
82	A	345	TRP	0	-0.018	-0.002	7.473	1.128	1.128	0.000	0.000	0.000	0.000
83	A	346	ARG	1	0.814	0.915	1.891	17.013	13.643	8.077	-2.070	-2.637	0.021
84	A	347	SER	0	0.001	-0.012	7.475	0.295	0.295	0.000	0.000	0.000	0.000
85	A	348	ILE	0	-0.037	0.000	10.163	0.469	0.469	0.000	0.000	0.000	0.000
86	A	349	ASP	-1	-0.918	-0.959	12.802	-11.025	-11.025	0.000	0.000	0.000	0.000
87	A	350	HIS	0	-0.050	-0.028	12.892	0.430	0.430	0.000	0.000	0.000	0.000
88	A	351	PRO	0	0.013	-0.003	13.068	-0.381	-0.381	0.000	0.000	0.000	0.000
89	A	352	GLY	0	-0.015	-0.003	12.522	0.199	0.199	0.000	0.000	0.000	0.000
90	A	353	LYS	1	0.897	0.948	10.613	12.083	12.083	0.000	0.000	0.000	0.000
91	A	354	LEU	0	0.022	0.013	3.904	-0.289	-0.067	0.001	-0.021	-0.202	0.000
92	A	355	ILE	0	-0.020	0.002	7.976	-0.347	-0.347	0.000	0.000	0.000	0.000
93	A	356	PHE	0	0.024	0.006	2.048	-4.528	-1.495	3.272	-1.386	-4.919	0.012
94	A	357	ALA	0	0.027	0.000	4.808	-2.430	-2.311	-0.001	-0.007	-0.111	0.000
95	A	358	PRO	0	-0.025	-0.017	7.621	0.686	0.686	0.000	0.000	0.000	0.000
96	A	359	ASP	-1	-0.854	-0.930	11.019	-14.218	-14.218	0.000	0.000	0.000	0.000
97	A	360	LEU	0	-0.095	-0.036	6.216	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	361	VAL	0	-0.007	-0.001	8.265	-0.347	-0.347	0.000	0.000	0.000	0.000
99	A	362	LEU	0	-0.026	-0.012	6.023	0.024	0.024	0.000	0.000	0.000	0.000
100	A	363	ASP	-1	-0.858	-0.926	9.458	-12.599	-12.599	0.000	0.000	0.000	0.000
101	A	364	ARG	1	0.876	0.919	9.065	12.195	12.195	0.000	0.000	0.000	0.000
102	A	365	ASP	-1	-0.930	-1.001	9.944	-12.435	-12.435	0.000	0.000	0.000	0.000
103	A	366	GLU	-1	-0.760	-0.886	10.429	-14.448	-14.448	0.000	0.000	0.000	0.000
104	A	367	GLY	0	0.047	-0.001	7.281	-0.686	-0.686	0.000	0.000	0.000	0.000
105	A	368	LYS	1	0.844	0.930	7.456	12.309	12.309	0.000	0.000	0.000	0.000
106	A	369	CYS	0	-0.082	-0.032	9.028	0.456	0.456	0.000	0.000	0.000	0.000
107	A	370	VAL	0	-0.090	-0.038	4.044	-0.793	-0.562	0.000	-0.026	-0.206	0.000
108	A	371	GLU	-1	-0.875	-0.953	6.296	-15.259	-15.259	0.000	0.000	0.000	0.000
109	A	372	GLY	0	0.034	0.024	6.794	-1.353	-1.353	0.000	0.000	0.000	0.000
110	A	373	ILE	0	-0.043	0.005	2.249	-0.384	-0.459	3.005	-0.609	-2.321	0.001
111	A	374	LEU	0	0.029	0.009	5.126	0.278	0.377	-0.001	-0.007	-0.092	0.000
112	A	375	GLU	-1	-0.896	-0.938	8.138	-15.186	-15.186	0.000	0.000	0.000	0.000
113	A	376	ILE	0	0.023	0.013	2.528	-1.894	-0.166	0.844	-0.623	-1.950	0.004
114	A	377	PHE	0	-0.024	-0.028	2.219	-1.490	-0.331	0.978	-0.345	-1.792	0.000
115	A	378	ASP	-1	-0.783	-0.883	5.230	-13.200	-13.165	-0.001	-0.001	-0.033	0.000
116	A	379	MET	0	-0.048	-0.001	6.755	0.206	0.206	0.000	0.000	0.000	0.000
117	A	380	LEU	0	0.019	0.006	2.208	1.363	-0.959	4.814	-0.521	-1.971	-0.002
118	A	381	LEU	0	0.020	0.021	6.388	0.622	0.622	0.000	0.000	0.000	0.000
119	A	382	ALA	0	0.034	0.025	8.923	0.597	0.597	0.000	0.000	0.000	0.000
120	A	383	THR	0	0.003	-0.001	9.710	0.529	0.529	0.000	0.000	0.000	0.000
121	A	384	THR	0	-0.022	-0.024	8.790	0.292	0.292	0.000	0.000	0.000	0.000
122	A	385	SER	0	-0.094	-0.043	11.440	0.528	0.528	0.000	0.000	0.000	0.000
123	A	386	ARG	1	0.957	0.999	14.018	11.089	11.089	0.000	0.000	0.000	0.000
124	A	387	PHE	0	0.021	-0.027	10.911	0.477	0.477	0.000	0.000	0.000	0.000
125	A	388	ARG	1	0.911	0.971	13.630	11.812	11.812	0.000	0.000	0.000	0.000
126	A	389	GLU	-1	-0.903	-0.959	16.796	-10.172	-10.172	0.000	0.000	0.000	0.000
127	A	390	LEU	0	-0.086	-0.025	18.196	0.406	0.406	0.000	0.000	0.000	0.000
128	A	391	LYS	1	0.963	0.979	19.206	9.305	9.305	0.000	0.000	0.000	0.000
129	A	392	LEU	0	0.002	0.023	13.354	0.206	0.206	0.000	0.000	0.000	0.000
130	A	393	GLN	0	-0.032	-0.037	17.515	0.148	0.148	0.000	0.000	0.000	0.000
131	A	394	HIS	0	0.074	0.034	14.217	-0.224	-0.224	0.000	0.000	0.000	0.000
132	A	395	LYS	1	0.972	0.970	16.389	10.074	10.074	0.000	0.000	0.000	0.000
133	A	396	GLU	-1	-0.728	-0.808	17.977	-10.839	-10.839	0.000	0.000	0.000	0.000
134	A	397	TYR	0	0.055	0.036	9.565	-0.745	-0.745	0.000	0.000	0.000	0.000
135	A	398	LEU	0	-0.036	-0.001	13.686	-0.574	-0.574	0.000	0.000	0.000	0.000
136	A	399	CYS	0	-0.051	-0.020	15.386	-0.334	-0.334	0.000	0.000	0.000	0.000
137	A	400	VAL	0	0.072	0.016	12.358	-0.295	-0.295	0.000	0.000	0.000	0.000
138	A	401	LYS	1	0.794	0.871	9.341	17.575	17.575	0.000	0.000	0.000	0.000
139	A	402	ALA	0	0.036	0.018	12.339	-0.810	-0.810	0.000	0.000	0.000	0.000
140	A	403	MET	0	-0.043	-0.013	15.136	0.043	0.043	0.000	0.000	0.000	0.000
141	A	404	ILE	0	-0.018	-0.004	10.092	0.039	0.039	0.000	0.000	0.000	0.000
142	A	405	LEU	0	-0.033	-0.032	13.218	-0.657	-0.657	0.000	0.000	0.000	0.000
143	A	406	LEU	0	0.001	-0.018	14.218	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	407	ASN	0	-0.033	-0.013	16.840	0.953	0.953	0.000	0.000	0.000	0.000
145	A	408	SER	0	0.006	0.004	13.801	0.797	0.797	0.000	0.000	0.000	0.000
146	A	409	SER	0	-0.022	-0.005	15.692	-0.254	-0.254	0.000	0.000	0.000	0.000
147	A	410	MET	0	0.022	0.007	18.016	0.448	0.448	0.000	0.000	0.000	0.000
148	A	411	TYR	0	0.061	0.078	17.214	-0.072	-0.072	0.000	0.000	0.000	0.000
149	A	412	PRO	0	-0.037	-0.061	18.061	0.693	0.693	0.000	0.000	0.000	0.000
150	A	413	LEU	0	-0.007	0.013	21.360	0.322	0.322	0.000	0.000	0.000	0.000
151	A	414	VAL	0	-0.014	0.000	23.596	0.440	0.440	0.000	0.000	0.000	0.000
152	A	415	THR	0	0.011	0.004	24.873	0.458	0.458	0.000	0.000	0.000	0.000
153	A	416	ALA	0	0.074	0.043	23.601	0.322	0.322	0.000	0.000	0.000	0.000
154	A	417	THR	0	-0.056	-0.040	25.740	0.185	0.185	0.000	0.000	0.000	0.000
155	A	418	GLN	0	-0.139	-0.080	28.518	0.662	0.662	0.000	0.000	0.000	0.000
156	A	419	ASP	-1	-0.906	-0.941	27.871	-10.570	-10.570	0.000	0.000	0.000	0.000
157	A	420	ALA	0	0.074	0.034	28.143	0.317	0.317	0.000	0.000	0.000	0.000
158	A	421	ASP	-1	-0.795	-0.860	22.930	-13.104	-13.104	0.000	0.000	0.000	0.000
159	A	422	SER	0	0.053	0.034	26.480	0.183	0.183	0.000	0.000	0.000	0.000
160	A	423	SER	0	0.203	0.089	24.746	0.083	0.083	0.000	0.000	0.000	0.000
161	A	424	ARG	1	0.709	0.871	26.704	9.086	9.086	0.000	0.000	0.000	0.000
162	A	425	LYS	1	0.916	0.906	25.800	11.136	11.136	0.000	0.000	0.000	0.000
163	A	426	LEU	0	0.093	0.056	21.923	0.030	0.030	0.000	0.000	0.000	0.000
164	A	427	ALA	0	0.074	0.044	24.156	-0.110	-0.110	0.000	0.000	0.000	0.000
165	A	428	HIS	0	-0.049	-0.016	25.951	0.154	0.154	0.000	0.000	0.000	0.000
166	A	429	LEU	0	0.000	-0.012	21.747	0.165	0.165	0.000	0.000	0.000	0.000
167	A	430	LEU	0	0.007	0.004	19.851	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	431	ASN	0	0.006	-0.019	22.661	-0.096	-0.096	0.000	0.000	0.000	0.000
169	A	432	ALA	0	0.008	0.016	24.925	0.273	0.273	0.000	0.000	0.000	0.000
170	A	433	VAL	0	-0.001	-0.013	18.592	0.225	0.225	0.000	0.000	0.000	0.000
171	A	434	THR	0	-0.006	0.000	21.883	0.015	0.015	0.000	0.000	0.000	0.000
172	A	435	ASP	-1	-0.939	-0.963	22.993	-9.196	-9.196	0.000	0.000	0.000	0.000
173	A	436	ALA	0	-0.074	-0.046	22.519	0.272	0.272	0.000	0.000	0.000	0.000
174	A	437	LEU	0	0.017	0.012	19.340	0.130	0.130	0.000	0.000	0.000	0.000
175	A	438	VAL	0	0.007	0.004	22.349	0.231	0.231	0.000	0.000	0.000	0.000
176	A	439	TRP	0	0.060	0.012	25.320	0.094	0.094	0.000	0.000	0.000	0.000
177	A	440	VAL	0	-0.066	-0.038	21.503	0.243	0.243	0.000	0.000	0.000	0.000
178	A	441	ILE	0	-0.019	-0.017	22.145	0.228	0.228	0.000	0.000	0.000	0.000
179	A	442	ALA	0	0.013	0.012	25.244	0.259	0.259	0.000	0.000	0.000	0.000
180	A	443	LYS	1	0.797	0.924	24.566	9.822	9.822	0.000	0.000	0.000	0.000
181	A	444	SER	0	-0.031	-0.016	26.270	0.142	0.142	0.000	0.000	0.000	0.000
182	A	445	GLY	0	0.025	0.016	28.564	0.144	0.144	0.000	0.000	0.000	0.000
183	A	446	ILE	0	-0.057	-0.004	27.472	0.183	0.183	0.000	0.000	0.000	0.000
184	A	447	SER	0	0.042	0.010	31.601	0.000	0.000	0.000	0.000	0.000	0.000
185	A	448	SER	0	0.099	0.018	31.952	-0.195	-0.195	0.000	0.000	0.000	0.000
186	A	449	GLN	0	0.045	0.021	31.700	-0.365	-0.365	0.000	0.000	0.000	0.000
187	A	450	GLN	0	0.080	0.030	29.500	-0.101	-0.101	0.000	0.000	0.000	0.000
188	A	451	GLN	0	-0.022	-0.015	27.690	-0.408	-0.408	0.000	0.000	0.000	0.000
189	A	452	SER	0	-0.002	-0.001	26.821	-0.288	-0.288	0.000	0.000	0.000	0.000
190	A	453	MET	0	-0.064	-0.019	26.710	-0.289	-0.289	0.000	0.000	0.000	0.000
191	A	454	ARG	1	0.730	0.822	20.631	9.903	9.903	0.000	0.000	0.000	0.000
192	A	455	LEU	0	0.055	0.035	22.052	-0.399	-0.399	0.000	0.000	0.000	0.000
193	A	456	ALA	0	0.022	0.012	21.894	-0.407	-0.407	0.000	0.000	0.000	0.000
194	A	457	ASN	0	0.015	-0.011	21.239	-0.456	-0.456	0.000	0.000	0.000	0.000
195	A	458	LEU	0	-0.030	-0.009	17.649	-0.371	-0.371	0.000	0.000	0.000	0.000
196	A	459	LEU	0	0.036	0.012	17.063	-0.590	-0.590	0.000	0.000	0.000	0.000
197	A	460	MET	0	-0.047	-0.012	18.305	-0.373	-0.373	0.000	0.000	0.000	0.000
198	A	461	LEU	0	-0.018	-0.019	14.602	-0.267	-0.267	0.000	0.000	0.000	0.000
199	A	462	LEU	0	0.005	0.008	13.602	-0.740	-0.740	0.000	0.000	0.000	0.000
200	A	463	SER	0	0.002	0.004	13.680	-0.974	-0.974	0.000	0.000	0.000	0.000
201	A	464	HIS	0	0.001	0.006	12.169	-0.657	-0.657	0.000	0.000	0.000	0.000
202	A	465	VAL	0	0.012	0.016	8.655	-0.740	-0.740	0.000	0.000	0.000	0.000
203	A	466	ARG	1	0.896	0.945	9.220	16.672	16.672	0.000	0.000	0.000	0.000
204	A	467	HIS	0	-0.017	-0.011	10.539	-1.124	-1.124	0.000	0.000	0.000	0.000
205	A	468	ALA	0	0.048	0.016	5.920	-0.593	-0.593	0.000	0.000	0.000	0.000
206	A	469	SER	0	0.026	-0.001	5.977	-2.497	-2.497	0.000	0.000	0.000	0.000
207	A	470	ASN	0	0.014	-0.004	6.147	-2.837	-2.837	0.000	0.000	0.000	0.000
208	A	471	LYS	1	0.970	0.986	6.710	16.415	16.415	0.000	0.000	0.000	0.000
209	A	472	GLY	0	0.005	-0.006	2.712	-0.677	-0.091	0.521	-0.339	-0.768	0.003
210	A	473	MET	0	0.003	-0.003	2.274	-9.100	-8.302	2.665	-1.050	-2.411	-0.029
211	A	474	GLU	-1	-0.919	-0.945	4.769	-19.683	-19.614	-0.001	-0.007	-0.061	0.000
212	A	475	HIS	0	-0.003	-0.003	2.662	-4.923	-2.589	0.434	-0.904	-1.864	-0.008
213	A	476	LEU	0	-0.014	-0.010	2.417	-5.978	-0.772	3.223	-2.191	-6.238	0.012
214	A	477	LEU	0	-0.037	-0.015	3.627	-0.781	-0.546	0.031	-0.001	-0.265	0.000
215	A	478	ASN	0	-0.044	-0.047	6.756	1.841	1.841	0.000	0.000	0.000	0.000
216	A	479	MET	0	-0.044	0.009	2.612	0.315	1.212	0.737	-0.359	-1.276	0.003
217	A	480	LYS	1	0.872	0.921	7.158	25.193	25.193	0.000	0.000	0.000	0.000
218	A	481	CYS	0	0.026	0.044	9.356	-1.416	-1.416	0.000	0.000	0.000	0.000
219	A	482	LYS	1	0.865	0.915	8.369	27.347	27.347	0.000	0.000	0.000	0.000
220	A	483	ASN	0	0.010	0.003	11.055	-0.173	-0.173	0.000	0.000	0.000	0.000
221	A	484	VAL	0	0.026	0.015	11.358	-0.503	-0.503	0.000	0.000	0.000	0.000
222	A	485	VAL	0	0.003	0.002	14.170	0.655	0.655	0.000	0.000	0.000	0.000
223	A	486	PRO	0	-0.011	-0.010	16.660	-0.606	-0.606	0.000	0.000	0.000	0.000
224	A	487	VAL	0	0.050	0.020	16.287	0.629	0.629	0.000	0.000	0.000	0.000
225	A	488	TYR	0	-0.028	-0.005	17.999	0.112	0.112	0.000	0.000	0.000	0.000
226	A	489	ASP	-1	-0.836	-0.930	19.231	-12.875	-12.875	0.000	0.000	0.000	0.000
227	A	490	LEU	0	-0.011	-0.007	21.018	0.368	0.368	0.000	0.000	0.000	0.000
228	A	491	LEU	0	-0.011	-0.026	16.645	0.061	0.061	0.000	0.000	0.000	0.000
229	A	492	LEU	0	-0.015	0.011	21.195	0.124	0.124	0.000	0.000	0.000	0.000
230	A	493	GLU	-1	-0.906	-0.951	23.941	-10.250	-10.250	0.000	0.000	0.000	0.000
231	A	494	MET	0	-0.124	-0.063	21.614	0.013	0.013	0.000	0.000	0.000	0.000
232	A	495	LEU	0	-0.074	-0.015	22.653	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	496	ASN	0	-0.070	-0.036	25.335	0.574	0.574	0.000	0.000	0.000	0.000
234	A	497	ALA	-1	-0.982	-0.979	28.322	-10.157	-10.157	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(A:101:OHT)