FMO DATABASE

FMODB ID: 2XQYX

Calculation Name: 1X7E-B-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

ligand 3-letter code: 244

PDB ID: 1X7E

Chain ID: B

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2017-02-24

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	BioStationViewer:StructureComplemation (agonist templeate: 1A52)
Water	A bridging water among Glu353, Arg394 and ligand.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	238
LigandCharge	244=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3161332.476274
FMO2-HF: Nuclear repulsion	3062956.078681
FMO2-HF: Total energy	-98376.397593
FMO2-MP2: Total energy	-98654.172594

3D Structure

Snapshot

Ligand structure

244

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.
-138.176	-121.126	85.547	-39.018	-63.575	0.108

Interactive mode: IFIE and PIEDA for fragment #237(B:202:244)

Summations of interaction energy for fragment #237(B:202:244)

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.
-138.176	-121.126	85.547	-39.018	-63.575	-0.108

Interaction energy analysis for fragmet #237(B:202:244)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.106 / q_NPA : ******

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].	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	0.860	30.143	0.040	0.040	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.102	25.352	0.008	0.008	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.044	29.560	0.009	0.009	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.069	27.207	-0.005	-0.005	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.845	25.870	0.104	0.104	0.000	0.000	0.000	0.000
6	B	314	GLN	0	0.012	25.810	-0.006	-0.006	0.000	0.000	0.000	0.000
7	B	315	MET	0	-0.008	22.506	-0.029	-0.029	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.024	20.930	-0.009	-0.009	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.032	20.638	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	318	ALA	0	0.004	20.990	-0.019	-0.019	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.021	17.332	-0.040	-0.040	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.039	16.414	-0.013	-0.013	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.958	16.632	-0.233	-0.233	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.034	16.106	-0.063	-0.063	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.845	11.864	-0.008	-0.008	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.031	8.593	-0.100	-0.100	0.000	0.000	0.000	0.000
17	B	325	PRO	0	-0.017	9.591	0.190	0.190	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.009	7.150	-0.374	-0.374	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.031	5.940	0.377	0.377	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.014	7.322	0.362	0.362	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.011	7.567	-0.650	-0.650	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.880	8.391	-1.037	-1.037	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.061	11.380	0.239	0.239	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.808	14.603	-0.185	-0.185	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.030	13.492	0.119	0.119	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.055	15.349	0.123	0.123	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.858	13.204	-1.309	-1.309	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.043	16.096	-0.089	-0.089	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.048	12.256	0.072	0.072	0.000	0.000	0.000	0.000
30	B	338	SER	0	0.023	13.725	0.073	0.073	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.788	8.245	-0.126	-0.126	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.024	8.739	0.131	0.131	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.068	9.376	0.070	0.070	0.000	0.000	0.000	0.000
34	B	342	MET	0	0.014	7.685	-0.060	-0.060	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.041	2.314	-2.482	-1.517	2.635	-0.898	-2.702	0.013
36	B	344	GLY	0	0.027	5.413	-0.936	-0.936	0.000	0.000	0.000	0.000
37	B	345	LEU	0	-0.029	7.349	-0.666	-0.666	0.000	0.000	0.000	0.000
38	B	346	LEU	0	0.012	2.796	-4.841	-1.602	1.354	-1.126	-3.467	0.010
39	B	347	THR	0	-0.006	2.232	-13.071	-10.429	3.097	-2.086	-3.653	-0.031
40	B	348	ASN	0	0.034	4.059	-0.867	-0.764	0.000	-0.020	-0.084	0.000
41	B	349	LEU	0	-0.061	2.275	-0.817	0.965	1.433	-0.802	-2.413	0.003
42	B	350	ALA	0	0.022	2.110	-2.780	-1.544	3.510	-1.657	-3.088	-0.001
43	B	351	ASP	-1	-0.882	3.493	-0.497	-0.468	0.091	0.161	-0.282	0.001
44	B	352	ARG	1	0.876	6.659	3.969	3.969	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.780	1.624	-44.237	-48.920	22.375	-11.558	-6.134	-0.120
46	B	354	LEU	0	0.028	5.972	1.399	1.399	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.009	8.415	0.648	0.648	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.032	8.306	0.649	0.649	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.015	7.062	0.499	0.499	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.034	9.967	0.358	0.358	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.117	13.057	0.331	0.331	0.000	0.000	0.000	0.000
52	B	360	TRP	0	0.035	11.712	0.119	0.119	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.047	13.555	0.130	0.130	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.907	15.273	0.682	0.682	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.885	16.214	0.616	0.616	0.000	0.000	0.000	0.000
56	B	364	VAL	0	0.060	15.931	0.060	0.060	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.052	18.762	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.007	22.504	0.019	0.019	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.074	17.960	-0.008	-0.008	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.048	21.378	-0.013	-0.013	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.936	23.156	-0.162	-0.162	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.089	21.795	0.014	0.014	0.000	0.000	0.000	0.000
63	B	371	THR	0	-0.046	25.452	-0.026	-0.026	0.000	0.000	0.000	0.000
64	B	372	LEU	0	-0.006	22.624	-0.013	-0.013	0.000	0.000	0.000	0.000
65	B	373	HIS	0	-0.007	22.791	-0.031	-0.031	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.809	22.992	-0.277	-0.277	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.054	19.667	0.015	0.015	0.000	0.000	0.000	0.000
68	B	376	VAL	0	-0.011	18.402	-0.033	-0.033	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.059	17.853	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.033	17.473	-0.015	-0.015	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.026	12.715	0.029	0.029	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.901	13.225	-0.667	-0.667	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.063	13.583	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.000	11.648	0.033	0.033	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.017	5.038	0.236	0.236	0.000	0.000	0.000	0.000
76	B	384	LEU	0	0.043	3.661	-0.785	0.151	0.011	-0.132	-0.814	0.000
77	B	385	GLU	-1	-0.851	5.635	0.823	0.823	0.000	0.000	0.000	0.000
78	B	386	ILE	0	-0.027	7.032	0.499	0.499	0.000	0.000	0.000	0.000
79	B	387	LEU	0	0.000	2.896	-2.983	0.097	1.459	-1.091	-3.448	0.012
80	B	388	MET	0	-0.049	2.840	-1.421	1.143	0.556	-1.070	-2.051	-0.011
81	B	389	ILE	0	-0.027	3.944	0.474	0.634	0.000	0.012	-0.172	0.000
82	B	390	GLY	0	0.040	5.490	-0.171	-0.171	0.000	0.000	0.000	0.000
83	B	391	LEU	0	0.001	2.318	-2.732	-0.810	1.714	-0.981	-2.654	0.009
84	B	392	VAL	0	-0.005	4.231	-0.797	-0.596	0.001	-0.044	-0.158	0.000
85	B	393	TRP	0	0.007	7.222	-0.359	-0.359	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.791	2.272	-11.227	-9.294	1.499	-1.364	-2.068	0.020
87	B	395	SER	0	-0.045	7.193	0.079	0.079	0.000	0.000	0.000	0.000
88	B	396	MET	0	0.016	9.798	-0.228	-0.228	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-1.022	12.680	0.896	0.896	0.000	0.000	0.000	0.000
90	B	398	HIS	0	0.038	12.304	0.007	0.007	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.005	13.440	0.328	0.328	0.000	0.000	0.000	0.000
92	B	400	VAL	0	-0.054	12.747	-0.099	-0.099	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.901	10.805	-1.913	-1.913	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.026	4.339	-0.467	-0.265	0.000	-0.022	-0.179	0.000
95	B	403	LEU	0	-0.023	8.286	0.054	0.054	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.019	2.644	-7.058	-2.800	1.861	-1.662	-4.457	0.024
97	B	405	ALA	0	0.058	4.495	-2.299	-2.157	-0.001	-0.013	-0.128	0.000
98	B	406	PRO	0	0.014	7.151	0.646	0.646	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.051	10.159	0.186	0.186	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.015	6.900	-0.091	-0.091	0.000	0.000	0.000	0.000
101	B	409	LEU	0	0.023	9.042	0.712	0.712	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.023	6.441	-0.561	-0.561	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.879	9.401	2.508	2.508	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.889	9.146	-1.637	-1.637	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.066	9.856	-0.046	-0.046	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.057	9.901	-0.010	-0.010	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.075	7.122	0.198	0.198	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.881	7.875	-1.796	-1.796	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.076	10.536	-0.394	-0.394	0.000	0.000	0.000	0.000
110	B	418	VAL	0	0.016	4.771	-0.370	-0.233	-0.001	-0.004	-0.132	0.000
111	B	419	GLU	-1	-0.887	8.001	-0.582	-0.582	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.011	6.481	-0.973	-0.973	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.042	3.356	-4.113	-1.265	1.224	-0.985	-3.087	0.008
114	B	422	VAL	0	-0.034	5.185	1.941	2.030	-0.001	0.000	-0.088	0.000
115	B	423	GLU	-1	-0.888	7.742	0.513	0.513	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.033	2.043	-0.437	-1.214	5.400	-1.098	-3.524	-0.010
117	B	425	PHE	0	0.032	2.791	-0.521	0.780	0.914	-0.518	-1.697	0.006
118	B	426	ASP	-1	-0.804	5.357	1.776	1.812	-0.001	-0.001	-0.034	0.000
119	B	427	MET	0	-0.063	6.475	-0.331	-0.331	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.075	2.901	-1.236	-0.687	1.552	-0.443	-1.657	0.007
121	B	429	LEU	0	0.000	6.992	-0.886	-0.886	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.031	9.440	-0.536	-0.536	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.005	10.281	-0.508	-0.508	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.017	10.106	-0.411	-0.411	0.000	0.000	0.000	0.000
125	B	433	SER	0	-0.032	11.658	-0.396	-0.396	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.862	14.604	-1.075	-1.075	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.080	10.608	-0.198	-0.198	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.964	15.148	-1.640	-1.640	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.108	17.024	-0.173	-0.173	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.067	18.183	-0.096	-0.096	0.000	0.000	0.000	0.000
131	B	439	ASN	0	-0.038	19.236	-0.081	-0.081	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.030	13.518	-0.070	-0.070	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.056	17.065	0.079	0.079	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.068	15.660	0.023	0.023	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.898	16.441	0.299	0.299	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.742	17.850	0.489	0.489	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.034	8.969	0.022	0.022	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.046	13.560	0.009	0.009	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.053	15.203	-0.091	-0.091	0.000	0.000	0.000	0.000
140	B	448	LEU	0	0.003	13.902	-0.044	-0.044	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.845	9.349	-0.148	-0.148	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.026	12.626	-0.115	-0.115	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.028	15.735	-0.055	-0.055	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.023	10.965	-0.035	-0.035	0.000	0.000	0.000	0.000
145	B	453	LEU	0	0.001	13.923	-0.064	-0.064	0.000	0.000	0.000	0.000
146	B	454	LEU	0	-0.007	14.857	-0.057	-0.057	0.000	0.000	0.000	0.000
147	B	455	ASN	0	-0.007	17.756	-0.047	-0.047	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.076	13.754	0.017	0.017	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.064	16.890	-0.028	-0.028	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.029	18.902	-0.013	-0.013	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.072	21.507	0.012	0.012	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.012	19.002	0.010	0.010	0.000	0.000	0.000	0.000
153	B	461	PHE	0	0.057	22.170	-0.017	-0.017	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.049	24.786	0.012	0.012	0.000	0.000	0.000	0.000
155	B	463	SER	0	-0.020	27.767	0.008	0.008	0.000	0.000	0.000	0.000
156	B	464	SER	0	-0.033	29.882	0.013	0.013	0.000	0.000	0.000	0.000
157	B	465	THR	0	-0.008	33.100	0.007	0.007	0.000	0.000	0.000	0.000
158	B	466	LEU	0	0.051	33.986	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	467	LYS	1	1.007	31.828	0.184	0.184	0.000	0.000	0.000	0.000
160	B	468	SER	0	0.015	29.568	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.056	29.544	0.002	0.002	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.923	31.172	-0.110	-0.110	0.000	0.000	0.000	0.000
163	B	471	GLU	-1	-0.771	26.326	-0.198	-0.198	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.815	25.944	0.104	0.104	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.913	27.252	-0.060	-0.060	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.102	25.700	0.037	0.037	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.033	21.896	0.017	0.017	0.000	0.000	0.000	0.000
168	B	476	HIS	0	-0.007	24.144	0.011	0.011	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.951	26.459	0.058	0.058	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.024	22.773	0.019	0.019	0.000	0.000	0.000	0.000
171	B	479	LEU	0	-0.018	19.843	0.028	0.028	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.871	23.393	0.069	0.069	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.842	26.109	0.004	0.004	0.000	0.000	0.000	0.000
174	B	482	ILE	0	-0.039	19.501	0.018	0.018	0.000	0.000	0.000	0.000
175	B	483	THR	0	0.023	22.589	0.050	0.050	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.917	24.387	0.098	0.098	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.068	23.151	0.007	0.007	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.030	19.265	0.020	0.020	0.000	0.000	0.000	0.000
179	B	487	ILE	0	-0.006	23.243	0.026	0.026	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.039	26.522	0.013	0.013	0.000	0.000	0.000	0.000
181	B	489	LEU	0	-0.034	21.350	0.002	0.002	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.045	22.266	0.012	0.012	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.013	26.353	0.002	0.002	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.929	27.605	-0.165	-0.165	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.031	26.428	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.021	28.550	0.013	0.013	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.041	25.876	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.043	30.484	-0.021	-0.021	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.070	31.293	0.011	0.011	0.000	0.000	0.000	0.000
190	B	498	GLN	0	0.008	31.256	0.008	0.008	0.000	0.000	0.000	0.000
191	B	499	GLN	0	0.039	28.923	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	500	GLN	0	0.003	27.247	0.022	0.022	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.071	26.327	0.008	0.008	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.063	26.812	-0.007	-0.007	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.801	20.232	-0.512	-0.512	0.000	0.000	0.000	0.000
196	B	504	LEU	0	-0.015	22.020	0.045	0.045	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.017	22.056	0.008	0.008	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.048	21.085	0.028	0.028	0.000	0.000	0.000	0.000
199	B	507	LEU	0	0.019	17.038	0.062	0.062	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.045	16.837	0.057	0.057	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.032	17.973	-0.005	-0.005	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.011	13.247	0.011	0.011	0.000	0.000	0.000	0.000
203	B	511	LEU	0	-0.009	13.492	0.103	0.103	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.008	13.875	-0.100	-0.100	0.000	0.000	0.000	0.000
205	B	513	HIS	0	0.021	11.744	-0.068	-0.068	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.013	8.711	-0.019	-0.019	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.965	8.919	-0.020	-0.020	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.061	9.584	-0.304	-0.304	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.012	5.684	0.001	0.001	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.022	5.231	-1.167	-1.167	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.042	6.483	-0.551	-0.551	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.920	6.509	0.843	0.843	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.034	3.278	-2.006	-1.542	0.072	-0.244	-0.291	0.000
214	B	522	MET	0	0.017	3.954	-1.462	-0.873	0.013	-0.074	-0.528	0.000
215	B	523	GLU	-1	-0.937	6.480	-1.295	-1.295	0.000	0.000	0.000	0.000
216	B	524	HIS	0	-0.020	1.703	-26.384	-36.107	26.401	-9.630	-7.049	-0.066
217	B	525	LEU	0	0.036	2.308	-3.224	-0.880	4.504	-2.263	-4.585	0.006
218	B	526	TYR	0	0.036	3.169	2.009	0.270	0.214	2.079	-0.553	0.003
219	B	527	SER	0	-0.033	5.679	0.799	0.799	0.000	0.000	0.000	0.000
220	B	528	MET	0	0.013	3.236	-0.408	0.427	0.084	-0.267	-0.652	0.001
221	B	529	LYS	1	0.990	5.865	0.967	0.967	0.000	0.000	0.000	0.000
222	B	530	CYS	0	-0.100	8.260	0.067	0.067	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.889	8.524	1.231	1.231	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.060	10.193	0.057	0.057	0.000	0.000	0.000	0.000
225	B	533	VAL	0	0.009	7.587	0.024	0.024	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.048	5.124	0.149	0.149	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.021	7.298	-0.038	-0.038	0.000	0.000	0.000	0.000
228	B	536	LEU	0	0.012	9.322	-0.081	-0.081	0.000	0.000	0.000	0.000
229	B	537	TYR	0	-0.005	7.529	-0.071	-0.071	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.856	10.308	-1.075	-1.075	0.000	0.000	0.000	0.000
231	B	539	LEU	0	0.022	10.966	0.072	0.072	0.000	0.000	0.000	0.000
232	B	540	LEU	0	0.001	4.629	-0.266	-0.104	-0.001	-0.010	-0.152	0.000
233	B	541	LEU	0	-0.114	8.375	0.236	0.236	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.982	10.201	-0.788	-0.788	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.072	9.185	0.090	0.090	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.945	7.037	-0.755	-0.755	0.000	0.000	0.000	0.000
238	B	33	HOH	0	-0.013	2.227	0.167	-0.609	3.578	-1.207	-1.594	0.008

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Interactive mode: IFIE and PIEDA for fragment #237(B:202:244)