FMO DATABASE

FMODB ID: 3XNQP

Calculation Name: 1SJ0-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: (2s,3r)-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2,3-dihydro-3-(4-hydroxyphenyl)benzo[b][1,4]oxathiin-6-ol

ligand 3-letter code: E4D

PDB ID: 1SJ0

Chain ID: A

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 (antagonist templeate: 1YIM)
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	E4D=+1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3179318.633399
FMO2-HF: Nuclear repulsion	3080158.544936
FMO2-HF: Total energy	-99160.088463
FMO2-MP2: Total energy	-99439.023603

3D Structure

Snapshot

Ligand structure

E4D

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.
-330.261	-284.754	106.942	-51.570	-100.876	0.238

Interactive mode: IFIE and PIEDA for fragment #237(A:600:E4D)

Summations of interaction energy for fragment #237(A:600:E4D)

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.
-330.261	-284.754	106.942	-51.57	-100.876	-0.238

Interaction energy analysis for fragmet #237(A:600:E4D)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.763 / 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	A	309	SER	1	0.847	30.143	9.475	9.475	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.130	25.151	0.275	0.275	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.020	29.143	-0.117	-0.117	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.086	26.825	-0.263	-0.263	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.798	25.684	-9.171	-9.171	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.024	25.992	-0.202	-0.202	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.001	21.918	-0.425	-0.425	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.049	21.178	-0.480	-0.480	0.000	0.000	0.000	0.000
9	A	317	SER	0	0.037	20.776	-0.217	-0.217	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.011	21.341	-0.263	-0.263	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.046	17.033	-0.512	-0.512	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.031	16.584	-0.564	-0.564	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.946	16.963	-11.910	-11.910	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.081	15.822	-0.287	-0.287	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.788	11.263	-17.767	-17.767	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.090	8.496	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.005	10.089	0.777	0.777	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.015	7.968	-1.551	-1.551	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.027	6.556	0.816	0.816	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.039	7.683	0.445	0.445	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.009	7.278	-2.426	-2.426	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.913	8.355	-21.517	-21.517	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.085	10.749	-0.509	-0.509	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.790	13.165	-13.216	-13.216	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.027	15.851	0.065	0.065	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.102	17.125	0.606	0.606	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.878	17.048	15.421	15.421	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.014	18.414	-0.213	-0.213	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.041	10.876	-0.532	-0.532	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.035	15.157	-0.592	-0.592	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.867	16.742	-13.911	-13.911	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.012	12.256	-0.600	-0.600	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.012	9.429	-0.907	-0.907	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.061	6.283	-1.233	-1.233	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.075	2.265	-1.944	-1.033	3.521	-0.970	-3.461	0.009
36	A	344	GLY	0	-0.051	4.339	-5.306	-5.086	0.000	-0.022	-0.198	0.000
37	A	345	LEU	0	0.045	7.001	-2.325	-2.325	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.019	2.342	-7.299	-3.702	4.301	-1.919	-5.979	0.012
39	A	347	THR	0	-0.053	1.853	-11.651	-7.593	5.827	-3.433	-6.452	-0.012
40	A	348	ASN	0	-0.023	3.413	-6.521	-6.294	0.038	0.456	-0.721	-0.001
41	A	349	LEU	0	-0.039	2.601	-0.054	1.285	0.278	-0.309	-1.307	0.000
42	A	350	ALA	0	0.029	2.826	-5.080	-1.527	2.850	-1.588	-4.815	0.006
43	A	351	ASP	-1	-0.836	2.039	-116.523	-108.022	7.462	-7.873	-8.089	-0.102
44	A	352	ARG	1	0.874	3.427	33.896	34.061	0.006	0.152	-0.323	0.000
45	A	353	GLU	-1	-0.800	2.036	-60.868	-56.408	7.866	-6.405	-5.921	-0.093
46	A	354	LEU	0	0.004	1.961	2.722	1.800	4.024	-0.652	-2.451	-0.006
47	A	355	VAL	0	0.050	5.290	3.641	3.691	-0.001	-0.001	-0.048	0.000
48	A	356	HIS	0	-0.037	8.306	4.494	4.494	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.057	5.810	2.196	2.196	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.062	7.540	2.221	2.221	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.001	10.282	1.597	1.597	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.008	11.567	0.923	0.923	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.040	12.407	1.247	1.247	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.878	13.909	18.822	18.822	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.865	16.514	15.220	15.220	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.011	15.744	0.779	0.779	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.039	18.620	0.154	0.154	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.010	22.125	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.027	13.115	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.007	18.162	-0.360	-0.360	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.954	19.656	-11.547	-11.547	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.049	17.756	0.313	0.313	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.072	19.643	-0.276	-0.276	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.056	16.100	-0.401	-0.401	0.000	0.000	0.000	0.000
65	A	373	HIS	0	0.008	14.968	-1.307	-1.307	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.815	14.975	-15.366	-15.366	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.053	13.918	-1.447	-1.447	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.026	9.631	-1.329	-1.329	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.007	10.280	-2.409	-2.409	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.059	11.781	-0.821	-0.821	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.021	7.986	-0.852	-0.852	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.948	6.824	-30.839	-30.839	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.096	7.548	-1.241	-1.241	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.024	9.687	-0.088	-0.088	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.044	2.185	-11.228	-6.945	4.433	-2.022	-6.695	-0.021
76	A	384	LEU	0	-0.006	2.417	-2.895	-0.471	0.950	-0.491	-2.883	-0.004
77	A	385	GLU	-1	-0.831	5.483	-16.920	-16.920	0.000	0.000	0.000	0.000
78	A	386	ILE	0	0.001	7.128	2.179	2.179	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.022	2.443	-2.911	1.154	2.181	-1.518	-4.729	0.012
80	A	388	MET	0	-0.037	2.624	2.256	5.516	0.896	-1.087	-3.069	-0.002
81	A	389	ILE	0	-0.022	3.928	1.741	1.878	0.001	-0.007	-0.131	0.000
82	A	390	GLY	0	0.044	5.425	1.048	1.048	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.017	2.995	-2.277	0.313	0.669	-0.729	-2.530	0.005
84	A	392	VAL	0	-0.027	4.958	0.187	0.282	-0.001	-0.010	-0.085	0.000
85	A	393	TRP	0	0.030	7.816	0.724	0.724	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.790	2.272	17.576	19.404	1.620	-1.364	-2.083	0.018
87	A	395	SER	0	-0.034	7.832	0.209	0.209	0.000	0.000	0.000	0.000
88	A	396	MET	0	0.006	10.554	0.361	0.361	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.977	13.327	-11.059	-11.059	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.041	13.037	0.288	0.288	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.018	14.089	-0.298	-0.298	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.056	14.607	0.082	0.082	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.894	11.616	12.488	12.488	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.037	5.664	0.099	0.099	0.000	0.000	0.000	0.000
95	A	403	LEU	0	0.007	8.832	-0.330	-0.330	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.024	2.452	-5.457	-1.301	2.107	-1.137	-5.125	0.009
97	A	405	ALA	0	0.067	4.780	-3.116	-2.873	-0.001	-0.010	-0.231	0.000
98	A	406	PRO	0	0.025	7.379	1.038	1.038	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.008	10.255	0.203	0.203	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.046	5.751	-0.322	-0.322	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.041	8.444	-0.246	-0.246	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.051	6.786	0.147	0.147	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.829	9.907	-12.978	-12.978	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.876	10.335	12.582	12.582	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.008	10.857	-0.352	-0.352	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.124	9.861	-0.152	-0.152	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.082	7.029	-0.983	-0.983	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.795	7.447	11.794	11.794	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.103	9.431	0.333	0.333	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.009	5.212	-0.213	-0.213	0.000	0.000	0.000	0.000
111	A	419	GLU	-1	-0.908	6.893	-19.238	-19.238	0.000	0.000	0.000	0.000
112	A	420	GLY	0	0.120	6.411	-2.200	-2.200	0.000	0.000	0.000	0.000
113	A	421	MET	0	-0.050	2.850	-4.684	-3.500	1.359	-0.494	-2.049	-0.001
114	A	422	VAL	0	-0.043	4.632	1.328	1.427	-0.001	-0.001	-0.097	0.000
115	A	423	GLU	-1	-0.874	7.198	-15.508	-15.508	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.024	2.916	-2.131	0.993	0.832	-1.078	-2.877	0.012
117	A	425	PHE	0	-0.011	3.743	0.701	1.204	0.001	-0.041	-0.463	0.000
118	A	426	ASP	-1	-0.757	7.111	-13.132	-13.132	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.048	7.256	0.720	0.720	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.065	4.073	-0.265	0.458	0.047	-0.122	-0.649	0.000
121	A	429	LEU	0	-0.012	8.522	0.452	0.452	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.030	11.029	0.529	0.529	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.013	10.138	0.385	0.385	0.000	0.000	0.000	0.000
124	A	432	SER	0	-0.019	10.468	0.408	0.408	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.011	12.052	0.401	0.401	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.943	15.277	10.942	10.942	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.060	10.750	0.357	0.357	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.900	14.463	11.639	11.639	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.020	17.456	0.237	0.237	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.080	18.716	0.222	0.222	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.015	19.876	0.029	0.029	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.077	14.171	0.118	0.118	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.031	17.896	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.055	15.737	-0.378	-0.378	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.875	16.359	-11.179	-11.179	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.766	18.414	-10.585	-10.585	0.000	0.000	0.000	0.000
137	A	445	PHE	0	0.002	8.910	-0.402	-0.402	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.017	13.721	-0.668	-0.668	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.041	14.970	-0.278	-0.278	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.022	14.128	-0.310	-0.310	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.856	8.946	18.184	18.184	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.028	12.587	-1.020	-1.020	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.005	15.466	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.022	10.509	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	453	LEU	0	0.002	12.173	-0.552	-0.552	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.016	14.163	-0.069	-0.069	0.000	0.000	0.000	0.000
147	A	455	ASN	0	0.004	17.445	0.708	0.708	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.076	13.519	0.737	0.737	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.054	14.721	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.023	15.460	0.411	0.411	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.083	19.012	0.647	0.647	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.002	15.590	0.589	0.589	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.000	17.508	-0.183	-0.183	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.026	16.338	0.661	0.661	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.019	20.637	0.587	0.587	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.024	24.107	-0.131	-0.131	0.000	0.000	0.000	0.000
157	A	465	THR	0	0.004	26.190	0.353	0.353	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.084	28.081	-0.114	-0.114	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.001	23.184	11.921	11.921	0.000	0.000	0.000	0.000
160	A	468	SER	0	-0.012	23.382	-0.144	-0.144	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.006	24.890	-0.192	-0.192	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.910	27.461	-9.694	-9.694	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.793	21.189	-12.914	-12.914	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.907	22.769	11.983	11.983	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.882	24.190	-9.773	-9.773	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.035	22.827	0.539	0.539	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.011	19.325	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.015	23.065	-0.070	-0.070	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.917	25.452	10.126	10.126	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.058	22.307	0.225	0.225	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.014	20.122	-0.046	-0.046	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.856	23.654	-9.937	-9.937	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.887	25.349	9.948	9.948	0.000	0.000	0.000	0.000
174	A	482	ILE	0	-0.003	19.160	0.212	0.212	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.032	23.111	0.034	0.034	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.906	24.839	-9.072	-9.072	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.079	23.125	0.308	0.308	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.030	19.932	0.148	0.148	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.005	23.841	0.247	0.247	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.011	27.052	0.213	0.213	0.000	0.000	0.000	0.000
181	A	489	LEU	0	0.007	21.738	0.221	0.221	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.042	22.818	0.256	0.256	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.007	27.054	0.216	0.216	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.823	28.700	8.878	8.878	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.039	27.034	0.145	0.145	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.018	29.173	0.092	0.092	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.028	26.744	0.137	0.137	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.050	31.274	0.068	0.068	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.067	32.164	-0.166	-0.166	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.014	32.216	-0.146	-0.146	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.059	29.382	-0.148	-0.148	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.022	27.972	-0.324	-0.324	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.032	27.015	-0.148	-0.148	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.057	26.949	-0.301	-0.301	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.774	20.998	9.709	9.709	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.025	22.543	-0.354	-0.354	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.020	22.022	-0.419	-0.419	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.036	21.315	-0.412	-0.412	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.003	17.662	-0.359	-0.359	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.034	17.265	-0.557	-0.557	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.042	18.368	-0.367	-0.367	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.016	13.517	-0.271	-0.271	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.011	13.275	-0.616	-0.616	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.021	14.163	-0.711	-0.711	0.000	0.000	0.000	0.000
205	A	513	HIS	0	0.003	13.331	-0.475	-0.475	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.015	8.499	-0.485	-0.485	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.970	9.174	16.308	16.308	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.057	9.503	-1.042	-1.042	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.010	6.707	-0.485	-0.485	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.055	5.066	-1.954	-1.954	0.000	0.000	0.000	0.000
211	A	519	ASN	0	-0.005	5.270	-2.621	-2.621	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.915	6.433	16.367	16.367	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.030	2.442	-1.602	-0.848	2.146	-1.353	-1.548	0.008
214	A	522	MET	0	-0.013	2.892	-3.141	-3.221	0.678	0.967	-1.565	-0.009
215	A	523	GLU	-1	-0.946	5.102	-20.100	-19.985	-0.001	-0.008	-0.106	0.000
216	A	524	HIS	0	0.008	1.577	-29.832	-48.186	39.552	-13.744	-7.455	-0.076
217	A	525	LEU	0	0.018	2.147	-8.876	-4.106	4.400	-1.774	-7.396	0.010
218	A	526	TYR	0	-0.055	4.655	-2.770	-2.517	0.000	-0.017	-0.235	0.000
219	A	527	SER	0	-0.036	5.628	2.971	2.971	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.054	5.255	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	529	LYS	1	0.961	5.626	33.162	33.162	0.000	0.000	0.000	0.000
222	A	530	CYS	0	-0.107	2.828	-2.036	-1.054	0.187	-0.224	-0.945	0.000
223	A	531	LYS	1	0.903	1.972	43.551	43.339	6.303	-1.345	-4.747	-0.011
224	A	532	ASN	0	0.006	3.649	-3.117	-2.627	0.009	-0.172	-0.327	-0.001
225	A	533	VAL	0	-0.006	6.123	3.474	3.474	0.000	0.000	0.000	0.000
226	A	534	VAL	0	0.046	6.864	-2.724	-2.724	0.000	0.000	0.000	0.000
227	A	535	PRO	0	0.037	6.188	-5.019	-5.019	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.005	2.412	-3.111	-2.184	0.904	-0.222	-1.608	-0.004
229	A	537	TYR	0	0.031	5.106	0.500	0.555	-0.001	-0.001	-0.053	0.000
230	A	538	ASP	-1	-0.829	8.686	-22.700	-22.700	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.040	3.782	-0.553	-0.246	0.006	-0.050	-0.262	0.000
232	A	540	LEU	0	-0.037	5.020	-0.056	-0.056	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.042	7.560	1.782	1.782	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.969	10.503	-19.485	-19.485	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.103	4.803	-0.127	-0.127	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.949	10.447	-16.897	-16.897	0.000	0.000	0.000	0.000
238	A	1005	HOH	0	-0.018	2.339	-0.124	0.503	1.494	-0.952	-1.168	0.004

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Interactive mode: IFIE and PIEDA for fragment #237(A:600:E4D)