FMO DATABASE

FMODB ID: XYQN2

Calculation Name: 3UU7-A-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: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

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. 1.20180117

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3129485.233367
FMO2-HF: Nuclear repulsion	3031464.320307
FMO2-HF: Total energy	-98020.91306
FMO2-MP2: Total energy	-98297.304484

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.
-70.554	-50.490	50.570	-22.121	-48.516	0.063

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

Summations of interaction energy for fragment #237(A: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.
-70.554	-50.49	50.57	-22.121	-48.516	-0.063

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.064

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	309	SER	1	0.871	0.911	30.366	-0.014	-0.014	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.065	0.047	25.442	0.002	0.002	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.074	0.034	29.421	0.011	0.011	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.092	0.044	27.395	-0.003	-0.003	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.730	-0.855	26.107	0.089	0.089	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.010	0.002	26.030	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.002	0.013	22.620	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.038	0.019	21.456	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.017	-0.014	21.030	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.012	0.013	21.607	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.052	-0.034	17.541	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.012	-0.014	16.835	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.931	-0.959	17.524	-0.105	-0.105	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.113	-0.057	16.561	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.789	-0.877	11.828	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.045	-0.004	9.255	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.004	0.001	10.803	0.115	0.115	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.009	-0.005	7.715	-0.276	-0.276	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.039	-0.006	7.024	0.273	0.273	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.031	0.005	8.115	0.116	0.116	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.014	0.014	7.464	-0.324	-0.324	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.867	-0.953	8.875	-1.143	-1.143	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.045	-0.015	10.895	0.157	0.157	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.831	-0.911	12.530	-0.244	-0.244	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.019	-0.019	16.232	0.025	0.025	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.087	-0.045	17.570	0.037	0.037	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.924	0.972	15.493	0.372	0.372	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.004	0.004	16.883	0.013	0.013	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.029	0.005	10.425	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.018	-0.013	13.789	0.022	0.022	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.786	-0.905	9.630	-0.134	-0.134	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.008	-0.023	9.644	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	341	SER	0	-0.034	-0.004	9.772	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.018	0.016	6.071	-0.138	-0.138	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.062	0.022	3.502	-0.820	0.203	0.027	-0.203	-0.847	0.001
36	A	344	GLY	0	0.032	0.039	4.745	-0.466	-0.313	-0.001	-0.004	-0.148	0.000
37	A	345	LEU	0	-0.038	-0.008	6.751	-0.344	-0.344	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.015	0.001	1.889	-2.020	-1.916	4.840	-1.233	-3.711	0.005
39	A	347	THR	0	0.021	-0.013	2.371	-8.047	-5.751	3.759	-1.791	-4.263	-0.023
40	A	348	ASN	0	-0.009	0.006	3.251	-0.115	-0.554	0.018	0.632	-0.211	0.000
41	A	349	LEU	0	-0.066	-0.033	2.754	-0.307	0.721	0.115	-0.165	-0.978	0.000
42	A	350	ALA	0	0.034	0.000	2.248	-1.344	-2.574	7.820	-2.267	-4.324	0.004
43	A	351	ASP	-1	-0.917	-0.952	3.415	-0.618	-0.531	0.089	0.226	-0.403	0.001
44	A	352	ARG	1	0.881	0.913	6.899	2.759	2.759	0.000	0.000	0.000	0.000
45	A	353	GLU	-1	-0.880	-0.956	1.978	-30.339	-25.596	5.383	-5.414	-4.713	-0.079
46	A	354	LEU	0	0.034	0.023	5.952	0.886	0.886	0.000	0.000	0.000	0.000
47	A	355	VAL	0	0.020	0.021	8.618	0.434	0.434	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.018	-0.014	9.148	0.417	0.417	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.025	0.007	7.291	0.301	0.301	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.042	0.021	10.315	0.244	0.244	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.102	-0.079	13.545	0.214	0.214	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.002	0.003	12.188	0.082	0.082	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.060	0.023	14.100	0.093	0.093	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.895	0.954	15.686	0.463	0.463	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.891	0.952	17.515	0.269	0.269	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.016	0.018	16.105	0.039	0.039	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.023	-0.032	19.085	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	366	GLY	0	-0.005	0.002	22.693	0.022	0.022	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.021	0.008	17.434	0.001	0.001	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.005	-0.023	21.801	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.949	-0.964	23.732	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.030	0.006	21.846	0.012	0.012	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.006	0.004	25.123	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.025	0.000	21.082	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.018	-0.016	21.167	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.791	-0.907	21.041	-0.064	-0.064	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.093	-0.050	19.138	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.003	-0.002	16.535	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	377	HIS	0	0.050	0.037	15.754	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.062	-0.031	15.711	0.023	0.023	0.000	0.000	0.000	0.000
71	A	379	LEU	0	-0.009	-0.022	12.259	0.046	0.046	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.896	-0.948	11.363	-0.310	-0.310	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.088	-0.029	11.075	0.015	0.015	0.000	0.000	0.000	0.000
74	A	382	ALA	0	-0.004	-0.009	11.057	0.096	0.096	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.046	0.013	3.054	-0.537	0.151	0.065	-0.110	-0.643	0.000
76	A	384	LEU	0	0.016	0.015	2.442	-1.193	-0.053	1.059	-0.374	-1.825	-0.001
77	A	385	GLU	-1	-0.844	-0.937	5.404	1.530	1.530	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.028	-0.016	7.206	0.348	0.348	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.010	0.005	2.910	-2.870	0.032	1.137	-0.961	-3.078	0.008
80	A	388	MET	0	-0.033	-0.005	3.002	0.409	2.165	0.121	-0.420	-1.458	-0.001
81	A	389	ILE	0	0.004	0.005	3.867	0.182	0.275	0.001	0.013	-0.106	0.000
82	A	390	GLY	0	0.025	0.013	6.053	-0.308	-0.308	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.012	0.004	2.777	-3.751	-1.260	0.605	-0.944	-2.152	0.010
84	A	392	VAL	0	-0.013	-0.003	4.808	-1.305	-1.200	0.000	-0.012	-0.092	0.000
85	A	393	TRP	0	-0.015	-0.001	7.858	-0.365	-0.365	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.877	0.952	2.617	-3.009	-1.625	0.189	-0.615	-0.958	0.007
87	A	395	SER	0	-0.036	-0.030	7.666	-0.229	-0.229	0.000	0.000	0.000	0.000
88	A	396	MET	0	0.021	0.038	10.235	-0.144	-0.144	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.928	-0.954	13.451	0.446	0.446	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.053	-0.028	12.574	-0.120	-0.120	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.002	-0.007	14.145	0.135	0.135	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.056	-0.025	13.827	-0.083	-0.083	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.915	0.951	11.446	-0.608	-0.608	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.023	0.012	5.540	0.038	0.038	0.000	0.000	0.000	0.000
95	A	403	LEU	0	-0.012	-0.011	8.167	-0.185	-0.185	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.017	-0.007	2.493	-3.716	-0.316	0.708	-1.089	-3.019	0.010
97	A	405	ALA	0	0.041	0.017	4.915	-1.717	-1.624	-0.001	-0.004	-0.088	0.000
98	A	406	PRO	0	-0.002	0.010	7.700	0.306	0.306	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.016	-0.009	10.693	0.031	0.031	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.029	-0.010	6.952	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.007	0.012	9.169	0.297	0.297	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.030	-0.005	6.466	-0.180	-0.180	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.777	-0.895	9.899	0.669	0.669	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.829	0.863	8.977	-0.793	-0.793	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.113	-0.049	9.712	-0.089	-0.089	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.111	0.037	9.770	0.011	0.011	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.009	0.008	6.561	-0.108	-0.108	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.904	0.947	6.696	-0.439	-0.439	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.089	-0.031	9.157	0.024	0.024	0.000	0.000	0.000	0.000
110	A	418	VAL	0	0.044	0.021	5.441	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.886	-0.943	7.224	0.179	0.179	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.015	0.020	7.032	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.036	0.025	2.218	-3.052	-7.214	12.492	-3.755	-4.576	-0.002
114	A	422	VAL	0	-0.022	-0.017	3.970	0.470	0.625	0.000	-0.042	-0.113	0.000
115	A	423	GLU	-1	-0.866	-0.940	6.731	1.169	1.169	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.030	0.015	2.797	-2.662	-0.723	1.212	-0.863	-2.288	0.009
117	A	425	PHE	0	0.016	-0.002	1.981	-0.777	-0.510	1.811	-0.492	-1.587	0.000
118	A	426	ASP	-1	-0.733	-0.842	6.036	1.016	1.016	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.042	-0.003	7.329	-0.280	-0.280	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.077	0.034	4.395	-0.634	-0.329	0.000	-0.024	-0.281	0.000
121	A	429	LEU	0	-0.010	-0.005	8.667	-0.304	-0.304	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.017	0.000	11.026	-0.216	-0.216	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.008	-0.018	10.146	-0.240	-0.240	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.029	0.016	10.584	-0.230	-0.230	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.056	-0.049	12.222	-0.219	-0.219	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.924	0.975	15.083	-0.734	-0.734	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.062	0.001	10.925	-0.104	-0.104	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.922	0.976	14.921	-0.920	-0.920	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.106	-0.055	17.817	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.060	-0.013	18.921	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.011	0.009	20.015	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.040	-0.013	14.173	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.013	0.006	17.977	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.064	0.026	16.067	0.035	0.035	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.883	-0.956	16.817	0.201	0.201	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.762	-0.869	18.625	0.371	0.371	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.023	-0.011	9.400	0.032	0.032	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.027	0.016	14.261	0.033	0.033	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.043	-0.013	15.467	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	448	LEU	0	0.006	-0.006	14.312	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.825	0.911	9.522	-0.099	-0.099	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.041	0.005	13.091	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.028	-0.006	16.092	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.019	-0.006	10.829	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.017	0.004	14.154	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.001	-0.002	15.028	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	455	ASN	0	0.012	-0.005	17.746	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.067	-0.049	13.654	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.081	0.035	16.333	0.004	0.004	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.020	0.017	17.718	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.051	-0.042	20.832	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.080	-0.034	17.652	0.003	0.003	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.012	0.023	21.151	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.094	0.051	22.261	0.011	0.011	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.051	-0.034	25.814	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.027	-0.015	29.076	0.003	0.003	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.022	-0.023	31.604	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.054	0.021	32.663	0.003	0.003	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.839	0.898	33.286	0.023	0.023	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.041	0.029	28.767	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.058	-0.029	28.654	0.009	0.009	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.807	-0.890	30.533	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.852	-0.923	26.504	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.895	0.958	25.558	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.876	-0.931	27.065	0.061	0.061	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.021	-0.006	26.736	0.019	0.019	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.051	0.025	22.098	0.007	0.007	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.002	-0.009	24.572	0.032	0.032	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.883	0.950	26.479	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.038	-0.018	23.024	0.006	0.006	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.002	-0.003	20.223	0.014	0.014	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.883	-0.935	23.722	0.149	0.149	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.870	0.933	26.205	-0.054	-0.054	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.020	-0.001	19.861	0.002	0.002	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.006	-0.001	23.447	0.032	0.032	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.907	-0.957	24.794	0.130	0.130	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.080	-0.050	23.489	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.020	0.008	19.964	0.004	0.004	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.008	0.014	24.093	0.006	0.006	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.089	-0.057	27.573	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.024	-0.015	22.235	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.035	-0.006	23.230	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.007	-0.010	27.342	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.835	0.922	28.268	-0.116	-0.116	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.052	-0.013	27.220	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.007	0.002	29.368	0.005	0.005	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.030	-0.004	27.072	0.005	0.005	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.028	0.004	31.409	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.064	0.023	32.265	0.011	0.011	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.006	0.003	32.426	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.007	-0.002	29.799	0.011	0.011	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.000	-0.010	28.130	0.021	0.021	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.063	0.028	27.144	0.028	0.028	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.038	-0.023	27.171	0.006	0.006	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.763	0.857	21.118	-0.355	-0.355	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.047	0.020	22.612	0.040	0.040	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.024	0.010	22.233	0.029	0.029	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.058	-0.044	21.403	0.051	0.051	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.010	0.005	17.776	0.066	0.066	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.038	0.016	17.295	0.068	0.068	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.040	-0.020	18.166	0.033	0.033	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.030	-0.011	13.277	0.060	0.060	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.048	0.014	13.531	0.138	0.138	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.042	0.000	14.155	0.046	0.046	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.022	-0.021	12.082	0.007	0.007	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.014	-0.001	8.548	0.209	0.209	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.951	0.998	9.936	-0.293	-0.293	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.071	-0.035	11.209	-0.103	-0.103	0.000	0.000	0.000	0.000
209	A	517	MET	0	-0.003	0.001	7.602	0.141	0.141	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.072	0.039	6.592	0.426	0.426	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.022	0.007	6.931	-0.365	-0.365	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.884	0.946	7.328	-1.194	-1.194	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.039	0.000	3.411	0.054	0.402	0.022	-0.087	-0.283	0.000
214	A	522	MET	0	0.017	0.012	3.583	-2.577	-1.799	0.009	-0.351	-0.436	-0.002
215	A	523	GLU	-1	-0.932	-0.970	6.078	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	524	HIS	0	-0.097	-0.047	3.200	-0.688	0.725	0.105	-0.424	-1.095	-0.002
217	A	525	LEU	0	0.041	0.007	1.977	-0.202	-3.502	8.973	-1.263	-4.410	-0.008
218	A	526	TYR	0	0.045	0.034	5.221	0.080	0.131	-0.001	-0.002	-0.048	0.000
219	A	527	SER	0	-0.035	-0.015	7.768	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.034	-0.029	5.871	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	529	LYS	1	1.003	1.001	8.677	0.521	0.521	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.072	-0.030	10.639	0.046	0.046	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.844	0.940	10.791	0.126	0.126	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.049	-0.024	13.010	0.007	0.007	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.014	0.002	10.982	0.014	0.014	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.035	-0.019	6.925	0.001	0.001	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.018	0.001	8.918	0.010	0.010	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.002	-0.009	6.479	-0.197	-0.197	0.000	0.000	0.000	0.000
229	A	537	TYR	0	0.048	0.031	7.318	0.145	0.145	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.872	-0.944	9.853	-0.823	-0.823	0.000	0.000	0.000	0.000
231	A	539	LEU	0	0.011	0.016	9.432	0.065	0.065	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.021	-0.024	3.648	-0.522	-0.069	0.013	-0.083	-0.382	0.000
233	A	541	LEU	0	-0.080	-0.055	7.728	0.074	0.074	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.975	-0.971	9.974	-0.489	-0.489	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.086	-0.031	7.886	0.103	0.103	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.977	-0.978	6.933	-0.451	-0.451	0.000	0.000	0.000	0.000

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