FMO DATABASE

FMODB ID: X13ZX

Calculation Name: 2FSZ-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 4-hydroxytamoxifen

ligand 3-letter code: OHT

PDB ID: 2FSZ

Chain ID: B

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	-2966116.585639
FMO2-HF: Nuclear repulsion	2869361.850492
FMO2-HF: Total energy	-96754.735147
FMO2-MP2: Total energy	-97026.282148

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.
-251.521	-222.066	100.262	-45.518	-84.201	0.204

Interactive mode: IFIE and PIEDA for fragment #235(B:102:OHT)

Summations of interaction energy for fragment #235(B:102: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.
-251.521	-222.066	100.262	-45.518	-84.201	-0.204

Interaction energy analysis for fragmet #235(B:102:OHT)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.835

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	B	264	SER	1	0.857	0.915	27.802	9.944	9.944	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.131	0.066	26.235	-0.225	-0.225	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.885	-0.935	25.434	-9.138	-9.138	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.056	0.021	25.901	-0.345	-0.345	0.000	0.000	0.000	0.000
5	B	268	LEU	0	-0.012	0.000	21.480	-0.239	-0.239	0.000	0.000	0.000	0.000
6	B	269	VAL	0	-0.006	-0.012	21.356	-0.408	-0.408	0.000	0.000	0.000	0.000
7	B	270	LEU	0	0.009	-0.001	20.895	-0.318	-0.318	0.000	0.000	0.000	0.000
8	B	271	THR	0	0.023	0.005	20.512	-0.173	-0.173	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.033	-0.031	16.631	-0.510	-0.510	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.080	-0.039	16.454	-0.438	-0.438	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.952	-0.961	17.461	-11.754	-11.754	0.000	0.000	0.000	0.000
12	B	275	ALA	0	-0.054	-0.021	16.019	-0.313	-0.313	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.834	-0.894	11.299	-18.186	-18.186	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.025	-0.014	8.702	0.093	0.093	0.000	0.000	0.000	0.000
15	B	278	PRO	0	-0.018	0.006	10.716	0.867	0.867	0.000	0.000	0.000	0.000
16	B	279	HIS	0	0.045	0.010	8.335	-1.810	-1.810	0.000	0.000	0.000	0.000
17	B	280	VAL	0	-0.019	-0.005	6.004	0.285	0.285	0.000	0.000	0.000	0.000
18	B	281	LEU	0	0.009	0.007	7.728	0.293	0.293	0.000	0.000	0.000	0.000
19	B	282	ILE	0	-0.058	-0.056	6.501	-1.631	-1.631	0.000	0.000	0.000	0.000
20	B	283	SER	0	0.024	0.021	9.674	0.783	0.783	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.888	0.950	11.971	14.042	14.042	0.000	0.000	0.000	0.000
22	B	285	PRO	0	-0.025	-0.009	12.245	0.284	0.284	0.000	0.000	0.000	0.000
23	B	286	SER	0	-0.034	-0.013	15.123	0.629	0.629	0.000	0.000	0.000	0.000
24	B	287	ALA	0	0.037	0.015	17.875	0.325	0.325	0.000	0.000	0.000	0.000
25	B	288	PRO	0	0.001	0.015	16.230	-0.484	-0.484	0.000	0.000	0.000	0.000
26	B	289	PHE	0	0.000	-0.011	10.165	-0.367	-0.367	0.000	0.000	0.000	0.000
27	B	290	THR	0	0.006	0.022	11.588	0.819	0.819	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.799	-0.906	6.717	-19.967	-19.967	0.000	0.000	0.000	0.000
29	B	292	ALA	0	0.016	-0.010	7.415	-1.727	-1.727	0.000	0.000	0.000	0.000
30	B	293	SER	0	0.021	0.005	8.792	-2.028	-2.028	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.032	0.040	5.221	-1.625	-1.625	0.000	0.000	0.000	0.000
32	B	295	MET	0	0.084	0.044	2.199	-3.484	-1.958	2.867	-1.008	-3.385	0.007
33	B	296	MET	0	-0.010	0.014	4.380	-4.831	-4.580	-0.001	-0.023	-0.229	0.000
34	B	297	SER	0	-0.037	-0.032	6.277	-2.705	-2.705	0.000	0.000	0.000	0.000
35	B	298	LEU	0	0.058	0.020	2.317	-5.466	-2.327	1.324	-0.853	-3.610	0.002
36	B	299	THR	0	0.009	-0.001	2.146	-12.725	-6.949	4.334	-3.535	-6.575	-0.026
37	B	300	LYS	1	0.905	0.964	3.262	20.625	20.856	0.061	0.479	-0.770	-0.002
38	B	301	LEU	0	-0.072	-0.038	1.956	-0.817	-0.108	2.385	-0.855	-2.239	0.007
39	B	302	ALA	0	0.056	0.028	2.068	-4.065	-1.553	6.169	-2.380	-6.301	0.012
40	B	303	ASP	-1	-0.827	-0.910	1.646	-128.559	-130.989	19.667	-9.839	-7.398	-0.111
41	B	304	LYS	1	0.868	0.935	4.132	34.730	35.023	0.000	-0.096	-0.196	0.000
42	B	305	GLU	-1	-0.769	-0.869	1.561	-64.010	-73.770	27.658	-11.834	-6.063	-0.117
43	B	306	LEU	0	0.012	0.021	2.649	2.061	2.971	0.915	-0.326	-1.499	-0.004
44	B	307	VAL	0	-0.018	-0.003	6.719	3.884	3.884	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.022	-0.020	7.966	3.370	3.370	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.043	-0.010	7.148	2.639	2.639	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.021	0.022	8.630	2.429	2.429	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.027	-0.035	11.672	2.078	2.078	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.006	0.014	11.769	1.029	1.029	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.051	0.022	13.585	1.243	1.243	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.912	0.945	15.234	19.517	19.517	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.928	0.977	16.079	16.841	16.841	0.000	0.000	0.000	0.000
53	B	316	ILE	0	0.005	0.017	15.209	0.889	0.889	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.035	-0.032	19.345	0.023	0.023	0.000	0.000	0.000	0.000
55	B	318	GLY	0	0.078	0.038	23.150	0.089	0.089	0.000	0.000	0.000	0.000
56	B	319	PHE	0	0.005	0.006	14.636	-0.015	-0.015	0.000	0.000	0.000	0.000
57	B	320	VAL	0	-0.026	-0.028	19.944	-0.269	-0.269	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-0.978	-0.975	21.099	-11.137	-11.137	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.072	-0.019	19.150	0.512	0.512	0.000	0.000	0.000	0.000
60	B	323	SER	0	0.013	0.003	20.943	-0.458	-0.458	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.061	0.005	16.505	-0.515	-0.515	0.000	0.000	0.000	0.000
62	B	325	PHE	0	0.036	0.020	16.316	-1.320	-1.320	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.816	-0.918	16.138	-15.580	-15.580	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.095	-0.039	15.088	-1.557	-1.557	0.000	0.000	0.000	0.000
65	B	328	VAL	0	-0.001	-0.017	10.937	-1.241	-1.241	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.975	1.017	11.480	15.114	15.114	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.015	-0.008	12.800	-0.995	-0.995	0.000	0.000	0.000	0.000
68	B	331	LEU	0	-0.007	-0.017	9.335	-0.927	-0.927	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.973	-0.986	8.040	-29.837	-29.837	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.043	-0.026	8.636	-1.196	-1.196	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.034	0.037	10.808	0.031	0.031	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.023	-0.002	1.941	-9.072	-7.591	3.011	-1.319	-3.173	-0.014
73	B	336	MET	0	0.023	0.023	2.567	-5.857	-3.190	3.325	-1.167	-4.825	0.004
74	B	337	GLU	-1	-0.841	-0.922	5.249	-18.904	-18.744	-0.001	-0.004	-0.156	0.000
75	B	338	VAL	0	-0.010	-0.009	7.022	1.790	1.790	0.000	0.000	0.000	0.000
76	B	339	LEU	0	-0.030	-0.003	2.660	-2.799	0.840	2.551	-1.451	-4.739	0.011
77	B	340	MET	0	0.011	0.009	2.682	0.305	3.000	2.000	-1.044	-3.651	-0.007
78	B	341	MET	0	0.016	0.027	3.609	2.274	2.345	0.002	0.071	-0.144	0.000
79	B	342	GLY	0	0.008	0.009	5.333	1.265	1.265	0.000	0.000	0.000	0.000
80	B	343	LEU	0	-0.030	-0.018	2.342	-2.162	0.284	2.231	-1.195	-3.482	0.012
81	B	344	MET	0	-0.023	-0.008	4.344	0.676	0.846	0.000	-0.042	-0.129	0.000
82	B	345	TRP	0	0.012	0.007	7.258	1.075	1.075	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.801	0.911	2.043	17.639	17.307	3.979	-1.451	-2.196	0.015
84	B	347	SER	0	-0.012	-0.024	7.411	0.240	0.240	0.000	0.000	0.000	0.000
85	B	348	ILE	0	-0.063	-0.020	10.098	0.390	0.390	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.877	-0.939	12.703	-10.988	-10.988	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.067	-0.029	13.449	0.522	0.522	0.000	0.000	0.000	0.000
88	B	351	PRO	0	0.003	-0.009	13.739	-0.393	-0.393	0.000	0.000	0.000	0.000
89	B	352	GLY	0	0.012	0.007	12.718	0.191	0.191	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.912	0.950	10.981	12.042	12.042	0.000	0.000	0.000	0.000
91	B	354	LEU	0	0.021	0.017	4.419	-0.156	0.012	-0.001	-0.007	-0.160	0.000
92	B	355	ILE	0	-0.025	-0.012	8.199	-0.292	-0.292	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.023	0.012	2.090	-4.708	-1.575	2.537	-1.277	-4.393	0.013
94	B	357	ALA	0	0.024	-0.005	5.019	-2.217	-2.125	-0.001	-0.005	-0.086	0.000
95	B	358	PRO	0	-0.008	-0.006	7.791	0.674	0.674	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.878	-0.915	11.463	-14.262	-14.262	0.000	0.000	0.000	0.000
97	B	360	LEU	0	-0.117	-0.069	6.556	-0.122	-0.122	0.000	0.000	0.000	0.000
98	B	361	VAL	0	0.000	-0.008	8.962	-0.206	-0.206	0.000	0.000	0.000	0.000
99	B	362	LEU	0	-0.018	0.004	6.836	0.353	0.353	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.902	-0.949	9.602	-12.775	-12.775	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.940	0.967	9.490	11.996	11.996	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.911	-0.984	10.047	-12.453	-12.453	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.747	-0.901	10.440	-14.517	-14.517	0.000	0.000	0.000	0.000
104	B	367	GLY	0	0.040	-0.020	7.188	-0.715	-0.715	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.849	0.938	7.303	12.074	12.074	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.075	-0.032	9.389	0.521	0.521	0.000	0.000	0.000	0.000
107	B	370	VAL	0	-0.075	-0.035	3.895	-0.745	-0.488	0.001	-0.033	-0.224	0.000
108	B	371	GLU	-1	-0.831	-0.918	5.666	-15.572	-15.572	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.050	0.008	6.580	-1.356	-1.356	0.000	0.000	0.000	0.000
110	B	373	ILE	0	-0.085	-0.001	2.350	-0.706	-0.329	1.890	-0.471	-1.796	-0.002
111	B	374	LEU	0	-0.001	-0.010	4.895	0.518	0.616	-0.001	-0.007	-0.091	0.000
112	B	375	GLU	-1	-0.903	-0.941	8.133	-14.528	-14.528	0.000	0.000	0.000	0.000
113	B	376	ILE	0	0.012	0.007	2.298	-1.586	-0.225	1.711	-0.720	-2.352	0.004
114	B	377	PHE	0	-0.011	-0.015	2.482	-1.203	0.059	0.351	-0.216	-1.397	0.001
115	B	378	ASP	-1	-0.819	-0.912	5.219	-13.104	-13.072	-0.001	-0.002	-0.029	0.000
116	B	379	MET	0	-0.042	0.008	6.724	0.257	0.257	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.015	0.001	2.044	1.695	-1.325	5.523	-0.538	-1.965	0.000
118	B	381	LEU	0	0.004	0.024	6.367	0.524	0.524	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.009	0.003	9.067	0.556	0.556	0.000	0.000	0.000	0.000
120	B	383	THR	0	-0.022	-0.024	9.657	0.562	0.562	0.000	0.000	0.000	0.000
121	B	384	THR	0	-0.024	-0.036	9.045	0.235	0.235	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.024	-0.038	11.649	0.359	0.359	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.948	0.996	14.403	11.184	11.184	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.049	0.008	10.910	0.422	0.422	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.921	0.988	13.922	11.751	11.751	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.974	-0.983	16.766	-9.676	-9.676	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.058	-0.021	17.879	0.381	0.381	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.976	1.001	19.331	9.189	9.189	0.000	0.000	0.000	0.000
129	B	392	LEU	0	-0.010	0.003	13.394	0.180	0.180	0.000	0.000	0.000	0.000
130	B	393	GLN	0	-0.016	-0.020	17.037	-0.061	-0.061	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.019	0.010	13.615	-0.195	-0.195	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.969	0.971	16.488	9.966	9.966	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.711	-0.826	18.002	-10.799	-10.799	0.000	0.000	0.000	0.000
134	B	397	TYR	0	0.016	0.007	9.310	-0.629	-0.629	0.000	0.000	0.000	0.000
135	B	398	LEU	0	-0.001	0.011	13.755	-0.622	-0.622	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.046	-0.009	15.373	-0.293	-0.293	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.066	0.021	12.675	-0.292	-0.292	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.818	0.901	9.127	17.954	17.954	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.026	0.007	12.279	-0.885	-0.885	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.030	-0.016	15.219	-0.070	-0.070	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.031	-0.003	10.117	0.012	0.012	0.000	0.000	0.000	0.000
142	B	405	LEU	0	0.012	-0.020	13.005	-0.633	-0.633	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.027	-0.031	14.557	-0.216	-0.216	0.000	0.000	0.000	0.000
144	B	407	ASN	0	-0.028	-0.015	17.105	0.800	0.800	0.000	0.000	0.000	0.000
145	B	408	SER	0	-0.044	-0.017	13.348	-0.291	-0.291	0.000	0.000	0.000	0.000
146	B	409	SER	0	0.003	0.003	15.374	0.156	0.156	0.000	0.000	0.000	0.000
147	B	410	MET	0	-0.040	0.001	17.527	0.720	0.720	0.000	0.000	0.000	0.000
148	B	411	TYR	0	-0.007	-0.001	21.178	-0.351	-0.351	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.047	-0.005	24.083	0.171	0.171	0.000	0.000	0.000	0.000
150	B	413	LEU	0	-0.017	-0.003	20.988	0.320	0.320	0.000	0.000	0.000	0.000
151	B	414	VAL	0	0.041	0.031	24.874	0.159	0.159	0.000	0.000	0.000	0.000
152	B	415	THR	0	-0.005	-0.020	27.249	0.286	0.286	0.000	0.000	0.000	0.000
153	B	416	ALA	0	-0.078	-0.034	27.500	0.341	0.341	0.000	0.000	0.000	0.000
154	B	417	THR	0	-0.061	-0.023	27.921	0.074	0.074	0.000	0.000	0.000	0.000
155	B	418	GLN	0	-0.069	-0.055	30.573	0.444	0.444	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.910	-0.937	30.856	-9.810	-9.810	0.000	0.000	0.000	0.000
157	B	420	ALA	0	0.007	0.000	29.760	-0.345	-0.345	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.711	-0.808	28.001	-10.469	-10.469	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.043	-0.020	30.144	0.114	0.114	0.000	0.000	0.000	0.000
160	B	423	SER	0	-0.004	-0.021	25.579	0.005	0.005	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.912	0.940	26.946	8.824	8.824	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.936	0.959	25.429	11.364	11.364	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.081	0.051	21.680	0.027	0.027	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.081	0.038	23.865	-0.115	-0.115	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.035	0.001	26.237	0.094	0.094	0.000	0.000	0.000	0.000
166	B	429	LEU	0	0.022	-0.002	21.541	0.093	0.093	0.000	0.000	0.000	0.000
167	B	430	LEU	0	0.013	0.008	20.206	-0.130	-0.130	0.000	0.000	0.000	0.000
168	B	431	ASN	0	0.020	0.004	22.898	-0.007	-0.007	0.000	0.000	0.000	0.000
169	B	432	ALA	0	0.010	0.015	25.073	0.240	0.240	0.000	0.000	0.000	0.000
170	B	433	VAL	0	-0.018	-0.023	18.649	0.171	0.171	0.000	0.000	0.000	0.000
171	B	434	THR	0	-0.027	-0.021	21.849	-0.025	-0.025	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.916	-0.959	23.299	-9.367	-9.367	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.102	-0.052	22.618	0.300	0.300	0.000	0.000	0.000	0.000
174	B	437	LEU	0	0.037	0.013	19.126	0.179	0.179	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.010	0.012	22.496	0.224	0.224	0.000	0.000	0.000	0.000
176	B	439	TRP	0	0.073	0.019	25.365	0.092	0.092	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.049	-0.039	21.709	0.245	0.245	0.000	0.000	0.000	0.000
178	B	441	ILE	0	-0.020	-0.008	21.862	0.199	0.199	0.000	0.000	0.000	0.000
179	B	442	ALA	0	0.021	0.020	25.285	0.260	0.260	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.786	0.924	24.727	9.829	9.829	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.017	-0.019	26.553	-0.020	-0.020	0.000	0.000	0.000	0.000
182	B	445	GLY	0	-0.031	-0.005	28.599	0.122	0.122	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.024	-0.003	27.231	0.187	0.187	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.043	0.009	31.445	-0.029	-0.029	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.086	0.036	32.032	-0.102	-0.102	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.057	0.010	31.649	-0.354	-0.354	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.060	0.010	29.415	-0.109	-0.109	0.000	0.000	0.000	0.000
188	B	451	GLN	0	-0.019	0.005	27.629	-0.392	-0.392	0.000	0.000	0.000	0.000
189	B	452	SER	0	-0.018	-0.010	26.819	-0.262	-0.262	0.000	0.000	0.000	0.000
190	B	453	MET	0	-0.052	-0.010	26.690	-0.256	-0.256	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.740	0.846	20.549	9.852	9.852	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.028	0.026	22.091	-0.392	-0.392	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.031	0.013	21.939	-0.404	-0.404	0.000	0.000	0.000	0.000
194	B	457	ASN	0	0.000	-0.014	21.103	-0.346	-0.346	0.000	0.000	0.000	0.000
195	B	458	LEU	0	-0.010	-0.014	17.367	-0.397	-0.397	0.000	0.000	0.000	0.000
196	B	459	LEU	0	0.016	-0.005	17.142	-0.595	-0.595	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.005	0.002	18.095	-0.395	-0.395	0.000	0.000	0.000	0.000
198	B	461	LEU	0	-0.033	-0.004	14.437	-0.186	-0.186	0.000	0.000	0.000	0.000
199	B	462	LEU	0	-0.018	-0.011	13.556	-0.780	-0.780	0.000	0.000	0.000	0.000
200	B	463	SER	0	-0.001	0.002	13.801	-0.848	-0.848	0.000	0.000	0.000	0.000
201	B	464	HIS	0	0.028	0.008	12.073	-0.743	-0.743	0.000	0.000	0.000	0.000
202	B	465	VAL	0	0.011	0.019	8.511	-0.644	-0.644	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.905	0.942	8.914	16.838	16.838	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.034	-0.021	10.396	-1.101	-1.101	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.075	0.023	6.002	-0.488	-0.488	0.000	0.000	0.000	0.000
206	B	469	SER	0	0.039	0.008	5.823	-2.387	-2.387	0.000	0.000	0.000	0.000
207	B	470	ASN	0	-0.009	-0.005	6.178	-2.793	-2.793	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.973	0.988	6.995	15.979	15.979	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.016	-0.002	3.087	-0.802	-0.081	0.163	-0.272	-0.613	0.002
210	B	473	MET	0	-0.024	-0.018	2.373	-8.959	-7.501	1.857	-1.176	-2.139	-0.024
211	B	474	GLU	-1	-0.926	-0.957	4.675	-19.799	-19.725	-0.001	-0.007	-0.067	0.000
212	B	475	HIS	0	-0.058	-0.009	2.656	-3.008	-1.386	0.298	-0.523	-1.396	-0.001
213	B	476	LEU	0	-0.010	0.005	2.181	-6.616	-1.179	3.428	-2.394	-6.471	0.014
214	B	477	LEU	0	-0.004	-0.012	3.704	-0.033	0.196	0.031	0.002	-0.262	0.000
215	B	478	ASN	0	-0.010	-0.009	6.408	2.584	2.584	0.000	0.000	0.000	0.000
216	B	479	MET	0	-0.001	0.037	4.936	1.692	1.692	0.000	0.000	0.000	0.000
217	B	480	LYS	1	0.885	0.935	9.050	18.605	18.605	0.000	0.000	0.000	0.000
218	B	481	CYS	0	-0.040	-0.028	10.202	0.809	0.809	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.883	0.933	7.458	26.757	26.757	0.000	0.000	0.000	0.000
220	B	483	ASN	0	0.017	0.012	9.915	-0.729	-0.729	0.000	0.000	0.000	0.000
221	B	484	VAL	0	-0.020	-0.025	11.040	-0.577	-0.577	0.000	0.000	0.000	0.000
222	B	485	VAL	0	0.024	0.015	13.885	0.630	0.630	0.000	0.000	0.000	0.000
223	B	486	PRO	0	0.000	-0.006	16.757	-0.612	-0.612	0.000	0.000	0.000	0.000
224	B	487	VAL	0	0.035	0.016	16.332	0.685	0.685	0.000	0.000	0.000	0.000
225	B	488	TYR	0	-0.011	0.000	17.937	-0.012	-0.012	0.000	0.000	0.000	0.000
226	B	489	ASP	-1	-0.844	-0.931	19.353	-12.830	-12.830	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.008	0.010	21.047	0.288	0.288	0.000	0.000	0.000	0.000
228	B	491	LEU	0	0.012	-0.005	16.613	0.163	0.163	0.000	0.000	0.000	0.000
229	B	492	LEU	0	-0.005	0.022	21.239	0.209	0.209	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.923	-0.964	23.956	-10.321	-10.321	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.125	-0.078	22.417	0.000	0.000	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.083	-0.031	22.561	0.087	0.087	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.079	-0.050	25.232	0.564	0.564	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.962	-0.956	28.236	-10.148	-10.148	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(B:102:OHT)