FMO DATABASE

FMODB ID: P59RZ

Calculation Name: 3UU7-B-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: 4,4'-propane-2,2-diyldiphenol

ligand 3-letter code: 2OH

PDB ID: 3UU7

Chain ID: B

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

Reference:

DOI:

Apendix: None

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. 1.20180117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandResidueName	2OH
LigandFragmentNumber	237
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3135081.980314
FMO2-HF: Nuclear repulsion	3037060.848739
FMO2-HF: Total energy	-98021.131575
FMO2-MP2: Total energy	-98297.448616

3D Structure

Snapshot

Ligand structure

2OH

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.
-87.434	-54.441	36.715	-20.934	-48.782	0.060

Interactive mode: IFIE and PIEDA for fragment #237(B:1:2OH)

Summations of interaction energy for fragment #237(B:1:2OH)

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.
-87.434	-54.441	36.715	-20.934	-48.782	-0.06

Interaction energy analysis for fragmet #237(B:1:2OH)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.049

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	309	SER	1	0.881	0.917	30.737	-0.024	-0.024	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.091	0.057	26.210	0.003	0.003	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.062	0.032	30.037	0.008	0.008	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.077	0.037	27.691	-0.001	-0.001	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.824	-0.920	26.372	0.135	0.135	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.001	-0.005	26.139	-0.003	-0.003	0.000	0.000	0.000	0.000
7	B	315	MET	0	0.030	0.027	22.808	-0.021	-0.021	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.038	0.015	21.814	0.000	0.000	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.025	-0.020	21.252	0.004	0.004	0.000	0.000	0.000	0.000
10	B	318	ALA	0	-0.012	-0.002	21.742	-0.014	-0.014	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.014	-0.015	17.734	-0.027	-0.027	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.017	-0.018	17.031	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.930	-0.963	17.470	-0.082	-0.082	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.067	-0.027	16.595	-0.048	-0.048	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.818	-0.890	12.132	0.189	0.189	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.040	-0.003	9.375	-0.060	-0.060	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.012	-0.005	11.077	0.120	0.120	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.005	-0.006	8.077	-0.227	-0.227	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.034	-0.004	7.067	0.211	0.211	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.026	0.003	8.235	0.161	0.161	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.044	0.020	7.769	-0.517	-0.517	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.819	-0.897	9.159	-0.588	-0.588	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.024	-0.019	12.267	0.098	0.098	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.897	-0.955	14.847	-0.037	-0.037	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.016	0.004	15.625	0.062	0.062	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.042	-0.023	18.122	0.067	0.067	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.872	0.922	11.290	0.309	0.309	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.025	-0.013	14.337	0.019	0.019	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.044	0.008	11.123	0.008	0.008	0.000	0.000	0.000	0.000
30	B	338	SER	0	-0.050	0.000	13.568	0.040	0.040	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.776	-0.901	9.360	-0.315	-0.315	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.029	0.001	9.316	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.037	-0.024	9.745	-0.046	-0.046	0.000	0.000	0.000	0.000
34	B	342	MET	0	-0.011	0.015	6.535	-0.160	-0.160	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.079	0.028	2.980	-1.012	0.296	0.133	-0.299	-1.143	0.002
36	B	344	GLY	0	0.024	0.036	5.075	-0.638	-0.527	-0.001	-0.001	-0.110	0.000
37	B	345	LEU	0	-0.067	-0.034	7.101	-0.355	-0.355	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.005	0.003	1.851	-1.340	-2.058	5.597	-1.254	-3.625	0.004
39	B	347	THR	0	0.019	-0.009	2.461	-7.578	-4.988	2.354	-1.410	-3.534	-0.018
40	B	348	ASN	0	0.030	0.042	3.311	-0.285	-0.559	0.012	0.463	-0.202	0.000
41	B	349	LEU	0	-0.052	-0.024	3.025	-0.421	0.679	0.105	-0.209	-0.996	0.001
42	B	350	ALA	0	0.037	0.004	2.149	-1.647	-2.307	6.495	-1.898	-3.937	0.003
43	B	351	ASP	-1	-0.917	-0.954	3.382	-0.664	-0.520	0.075	0.138	-0.358	0.001
44	B	352	ARG	1	0.875	0.919	6.956	2.445	2.445	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.867	-0.961	2.298	-25.442	-19.583	2.681	-4.353	-4.187	-0.061
46	B	354	LEU	0	0.032	0.023	5.798	0.842	0.842	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.016	0.020	8.494	0.420	0.420	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.023	-0.023	9.333	0.383	0.383	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.017	0.014	7.413	0.266	0.266	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.050	0.023	10.488	0.223	0.223	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.095	-0.069	13.766	0.191	0.191	0.000	0.000	0.000	0.000
52	B	360	TRP	0	0.020	0.018	12.254	0.092	0.092	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.047	0.015	14.208	0.086	0.086	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.896	0.952	15.780	0.437	0.437	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.856	0.943	17.654	0.191	0.191	0.000	0.000	0.000	0.000
56	B	364	VAL	0	-0.010	0.012	16.248	0.048	0.048	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.034	-0.037	19.269	-0.015	-0.015	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.022	0.021	22.880	0.022	0.022	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.043	0.020	17.392	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.026	-0.023	21.828	-0.021	-0.021	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.922	-0.952	23.791	-0.075	-0.075	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.043	-0.003	21.955	0.007	0.007	0.000	0.000	0.000	0.000
63	B	371	THR	0	0.033	0.014	25.227	-0.026	-0.026	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.045	0.008	20.919	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	373	HIS	0	0.036	0.011	21.113	-0.035	-0.035	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.741	-0.825	20.843	-0.155	-0.155	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.073	-0.042	19.170	-0.022	-0.022	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.006	0.001	16.529	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.035	0.028	15.852	-0.067	-0.067	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.047	-0.021	15.856	0.003	0.003	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.007	-0.017	12.242	0.051	0.051	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.909	-0.954	11.457	-0.546	-0.546	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.082	-0.030	11.002	-0.037	-0.037	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.000	-0.007	11.339	0.076	0.076	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.024	-0.001	3.099	-0.358	0.365	0.064	-0.117	-0.670	0.000
76	B	384	LEU	0	0.015	0.014	2.592	-0.989	0.274	0.603	-0.314	-1.552	-0.001
77	B	385	GLU	-1	-0.836	-0.932	5.647	1.614	1.614	0.000	0.000	0.000	0.000
78	B	386	ILE	0	-0.037	-0.019	7.484	0.425	0.425	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.004	0.010	3.061	-3.146	-0.067	1.142	-0.927	-3.294	0.009
80	B	388	MET	0	-0.029	-0.002	3.215	0.748	2.229	0.063	-0.316	-1.228	-0.001
81	B	389	ILE	0	-0.003	0.005	4.106	0.098	0.196	0.000	-0.003	-0.095	0.000
82	B	390	GLY	0	0.019	0.011	6.051	-0.333	-0.333	0.000	0.000	0.000	0.000
83	B	391	LEU	0	-0.003	0.007	2.512	-4.142	-1.597	0.980	-1.053	-2.473	0.012
84	B	392	VAL	0	-0.020	0.004	4.725	-1.381	-1.269	0.000	-0.015	-0.097	0.000
85	B	393	TRP	0	-0.011	-0.001	7.827	-0.371	-0.371	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.862	0.940	2.560	-1.336	-0.370	0.135	-0.390	-0.711	0.004
87	B	395	SER	0	-0.055	-0.041	7.469	-0.194	-0.194	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.045	0.033	10.034	-0.133	-0.133	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.943	-0.979	13.161	0.677	0.677	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.070	-0.033	12.708	-0.118	-0.118	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.020	-0.004	14.004	0.178	0.178	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.042	-0.016	14.300	-0.087	-0.087	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.903	0.948	11.811	-1.034	-1.034	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.037	0.013	5.753	0.001	0.001	0.000	0.000	0.000	0.000
95	B	403	LEU	0	-0.020	-0.013	7.910	-0.194	-0.194	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.025	0.005	2.582	-5.173	-1.318	2.494	-1.388	-4.961	0.017
97	B	405	ALA	0	0.038	0.018	4.806	-1.949	-1.862	-0.001	-0.005	-0.082	0.000
98	B	406	PRO	0	0.001	0.002	7.602	0.362	0.362	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.055	-0.035	10.852	0.052	0.052	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.013	-0.008	6.775	-0.090	-0.090	0.000	0.000	0.000	0.000
101	B	409	LEU	0	-0.002	0.010	8.882	0.403	0.403	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.025	-0.004	6.542	-0.236	-0.236	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.826	-0.922	10.237	1.444	1.444	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.915	0.931	9.784	-1.171	-1.171	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.062	-0.047	10.421	0.008	0.008	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.075	0.029	9.931	-0.046	-0.046	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.040	0.039	6.820	0.020	0.020	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.903	0.948	7.732	-0.969	-0.969	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.094	-0.031	10.325	-0.211	-0.211	0.000	0.000	0.000	0.000
110	B	418	VAL	0	0.007	-0.005	5.257	-0.205	-0.205	0.000	0.000	0.000	0.000
111	B	419	GLU	-1	-0.901	-0.940	7.624	-0.165	-0.165	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.042	0.020	6.614	-0.605	-0.605	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.034	0.006	2.414	-3.943	-2.011	2.974	-1.317	-3.588	0.017
114	B	422	VAL	0	-0.013	-0.015	4.517	1.563	1.644	-0.001	-0.007	-0.073	0.000
115	B	423	GLU	-1	-0.865	-0.945	7.467	0.943	0.943	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.008	-0.004	2.270	-1.628	-1.427	3.596	-1.071	-2.727	0.011
117	B	425	PHE	0	0.025	0.002	3.367	-0.676	-0.239	0.007	-0.052	-0.392	0.000
118	B	426	ASP	-1	-0.819	-0.901	6.436	1.365	1.365	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.056	-0.004	7.296	-0.423	-0.423	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.067	0.035	4.296	-0.676	-0.405	0.000	-0.019	-0.252	0.000
121	B	429	LEU	0	-0.022	-0.010	8.581	-0.419	-0.419	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.033	-0.010	11.085	-0.313	-0.313	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.024	-0.027	10.113	-0.292	-0.292	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.021	0.017	10.239	-0.277	-0.277	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.001	-0.002	11.973	-0.268	-0.268	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.929	0.969	15.195	-0.905	-0.905	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.070	0.000	11.037	-0.151	-0.151	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.998	0.995	15.615	-0.913	-0.913	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.081	-0.042	17.463	-0.108	-0.108	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.064	-0.016	18.775	-0.057	-0.057	0.000	0.000	0.000	0.000
131	B	439	ASN	0	0.001	0.001	20.092	-0.037	-0.037	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.041	-0.015	14.445	-0.057	-0.057	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.024	0.007	18.017	-0.014	-0.014	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.062	0.023	16.060	0.041	0.041	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.884	-0.955	16.839	0.315	0.315	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.767	-0.864	18.799	0.474	0.474	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.008	-0.008	9.575	0.023	0.023	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.024	0.020	14.304	0.035	0.035	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.041	-0.016	15.536	-0.059	-0.059	0.000	0.000	0.000	0.000
140	B	448	LEU	0	-0.003	-0.006	14.568	-0.023	-0.023	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.849	0.918	9.825	-0.336	-0.336	0.000	0.000	0.000	0.000
142	B	450	SER	0	-0.002	-0.003	13.349	-0.062	-0.062	0.000	0.000	0.000	0.000
143	B	451	ILE	0	0.004	0.000	16.245	-0.047	-0.047	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.023	-0.014	11.033	-0.040	-0.040	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.029	-0.002	14.315	-0.057	-0.057	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.010	-0.001	15.304	-0.063	-0.063	0.000	0.000	0.000	0.000
147	B	455	ASN	0	0.027	0.006	17.739	-0.067	-0.067	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.067	-0.059	13.777	-0.024	-0.024	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.062	0.025	16.505	-0.028	-0.028	0.000	0.000	0.000	0.000
150	B	458	VAL	0	-0.005	0.012	17.839	-0.037	-0.037	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.027	-0.023	21.210	-0.022	-0.022	0.000	0.000	0.000	0.000
152	B	460	THR	0	0.004	0.005	18.435	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.008	0.016	21.284	-0.033	-0.033	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.026	-0.001	23.937	0.005	0.005	0.000	0.000	0.000	0.000
155	B	463	SER	0	-0.022	-0.017	20.296	-0.019	-0.019	0.000	0.000	0.000	0.000
156	B	464	SER	0	0.019	-0.006	23.257	0.014	0.014	0.000	0.000	0.000	0.000
157	B	465	THR	0	-0.030	-0.016	25.217	0.007	0.007	0.000	0.000	0.000	0.000
158	B	466	LEU	0	-0.021	-0.016	27.324	0.012	0.012	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.684	0.862	26.290	0.150	0.150	0.000	0.000	0.000	0.000
160	B	468	SER	0	-0.001	-0.046	24.914	0.009	0.009	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.038	-0.002	27.355	0.017	0.017	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.820	-0.913	28.767	0.000	0.000	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.784	-0.890	27.709	-0.098	-0.098	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.824	0.908	26.627	0.011	0.011	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.879	-0.918	27.661	0.029	0.029	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.020	-0.017	26.032	0.022	0.022	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.053	0.023	22.134	0.012	0.012	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.031	0.000	24.817	0.011	0.011	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.875	0.938	26.681	-0.012	-0.012	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.042	-0.017	23.283	0.013	0.013	0.000	0.000	0.000	0.000
171	B	479	LEU	0	-0.011	-0.011	20.308	0.024	0.024	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.892	-0.939	23.938	0.148	0.148	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.806	0.914	26.172	-0.069	-0.069	0.000	0.000	0.000	0.000
174	B	482	ILE	0	-0.017	-0.013	20.102	0.009	0.009	0.000	0.000	0.000	0.000
175	B	483	THR	0	-0.015	-0.006	23.692	0.041	0.041	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.925	-0.964	24.976	0.151	0.151	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.101	-0.064	23.643	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.028	0.009	19.979	0.009	0.009	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.016	0.017	24.062	0.011	0.011	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.050	-0.023	27.396	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.019	-0.012	22.209	-0.009	-0.009	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.025	-0.006	23.049	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.012	-0.009	27.345	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.885	0.959	27.900	-0.177	-0.177	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.024	-0.007	27.073	-0.006	-0.006	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.015	-0.001	29.214	0.006	0.006	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.037	-0.006	27.133	0.000	0.000	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.019	0.004	31.328	-0.013	-0.013	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.082	0.018	32.234	0.013	0.013	0.000	0.000	0.000	0.000
190	B	498	GLN	0	-0.012	0.000	32.171	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	499	GLN	0	-0.008	-0.013	29.629	0.014	0.014	0.000	0.000	0.000	0.000
192	B	500	GLN	0	0.006	0.006	28.114	0.023	0.023	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.088	0.042	27.212	0.009	0.009	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.050	-0.023	27.149	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.769	0.850	21.015	-0.471	-0.471	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.033	0.015	22.683	0.044	0.044	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.013	0.005	22.373	0.028	0.028	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.047	-0.038	21.566	0.063	0.063	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.007	0.005	17.772	0.070	0.070	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.046	0.019	17.429	0.073	0.073	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.029	-0.014	18.324	0.021	0.021	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.050	-0.020	13.481	0.032	0.032	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.040	0.020	13.598	0.148	0.148	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.033	0.002	14.201	0.015	0.015	0.000	0.000	0.000	0.000
205	B	513	HIS	0	0.010	-0.004	13.741	0.030	0.030	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.015	0.009	8.752	0.153	0.153	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.928	1.000	10.039	-0.158	-0.158	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.069	-0.031	11.498	-0.254	-0.254	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.012	-0.018	7.761	0.016	0.016	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.068	0.037	7.038	0.134	0.134	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.024	0.010	7.151	-0.611	-0.611	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.911	0.959	7.017	-0.583	-0.583	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.026	-0.002	3.432	-0.862	-0.365	0.026	-0.155	-0.368	0.001
214	B	522	MET	0	0.021	0.017	3.222	-5.272	-3.957	0.057	-0.606	-0.766	-0.006
215	B	523	GLU	-1	-0.927	-0.966	5.836	-1.526	-1.526	0.000	0.000	0.000	0.000
216	B	524	HIS	0	-0.019	0.003	2.048	-17.520	-15.675	6.628	-3.734	-4.739	-0.052
217	B	525	LEU	0	0.022	0.011	2.755	-2.070	0.109	0.484	-0.522	-2.141	-0.003
218	B	526	TYR	0	0.067	0.039	4.244	1.070	1.196	0.001	-0.025	-0.103	0.000
219	B	527	SER	0	-0.048	-0.031	6.914	0.531	0.531	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.023	-0.026	5.061	0.826	0.826	0.000	0.000	0.000	0.000
221	B	529	LYS	1	0.974	1.004	7.960	1.662	1.662	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.087	-0.041	10.011	0.312	0.312	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.821	0.916	9.867	0.933	0.933	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.050	-0.025	12.534	0.075	0.075	0.000	0.000	0.000	0.000
225	B	533	VAL	0	-0.023	0.003	10.179	0.111	0.111	0.000	0.000	0.000	0.000
226	B	534	VAL	0	0.009	-0.006	7.065	0.147	0.147	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.053	-0.016	9.723	-0.155	-0.155	0.000	0.000	0.000	0.000
228	B	536	LEU	0	0.013	0.008	6.125	-0.164	-0.164	0.000	0.000	0.000	0.000
229	B	537	TYR	0	0.023	-0.002	7.803	0.252	0.252	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.878	-0.944	10.056	-1.052	-1.052	0.000	0.000	0.000	0.000
231	B	539	LEU	0	0.012	0.018	9.490	0.019	0.019	0.000	0.000	0.000	0.000
232	B	540	LEU	0	-0.007	-0.020	3.651	-0.518	-0.078	0.012	-0.075	-0.378	0.000
233	B	541	LEU	0	-0.082	-0.056	7.556	-0.087	-0.087	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.971	-0.971	9.703	-0.760	-0.760	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.079	-0.030	7.776	0.140	0.140	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.964	-0.969	6.565	-1.363	-1.363	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(B:1:2OH)