FMO DATABASE

FMODB ID: 1XMZP

Calculation Name: 3ERD-B-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3ERD

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	DES=0
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3155795.554907
FMO2-HF: Nuclear repulsion	3057581.945588
FMO2-HF: Total energy	-98213.609319
FMO2-MP2: Total energy	-98490.695344

3D Structure

Snapshot

Ligand structure

DES

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.
-123.467	-112.742	101.613	-47.928	-64.410	0.134

Interactive mode: IFIE and PIEDA for fragment #237(B:800:DES)

Summations of interaction energy for fragment #237(B:800:DES)

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.
-123.467	-112.742	101.613	-47.928	-64.41	-0.134

Interaction energy analysis for fragmet #237(B:800:DES)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.133 / 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	0.845	30.372	-0.020	-0.020	0.000	0.000	0.000	0.000
2	B	310	LEU	0	0.139	25.601	0.000	0.000	0.000	0.000	0.000	0.000
3	B	311	THR	0	0.019	29.576	0.006	0.006	0.000	0.000	0.000	0.000
4	B	312	ALA	0	0.049	26.974	0.001	0.001	0.000	0.000	0.000	0.000
5	B	313	ASP	-1	-0.801	25.874	0.110	0.110	0.000	0.000	0.000	0.000
6	B	314	GLN	0	-0.009	25.946	0.002	0.002	0.000	0.000	0.000	0.000
7	B	315	MET	0	-0.031	22.438	-0.007	-0.007	0.000	0.000	0.000	0.000
8	B	316	VAL	0	0.048	21.339	0.003	0.003	0.000	0.000	0.000	0.000
9	B	317	SER	0	-0.012	20.983	0.011	0.011	0.000	0.000	0.000	0.000
10	B	318	ALA	0	0.004	21.411	-0.005	-0.005	0.000	0.000	0.000	0.000
11	B	319	LEU	0	-0.032	17.342	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	320	LEU	0	-0.020	16.675	0.011	0.011	0.000	0.000	0.000	0.000
13	B	321	ASP	-1	-0.916	17.052	0.042	0.042	0.000	0.000	0.000	0.000
14	B	322	ALA	0	-0.075	16.102	-0.042	-0.042	0.000	0.000	0.000	0.000
15	B	323	GLU	-1	-0.787	11.829	0.370	0.370	0.000	0.000	0.000	0.000
16	B	324	PRO	0	-0.055	8.660	-0.069	-0.069	0.000	0.000	0.000	0.000
17	B	325	PRO	0	0.012	10.400	0.121	0.121	0.000	0.000	0.000	0.000
18	B	326	ILE	0	0.003	7.810	-0.149	-0.149	0.000	0.000	0.000	0.000
19	B	327	LEU	0	-0.032	6.504	0.138	0.138	0.000	0.000	0.000	0.000
20	B	328	TYR	0	0.025	7.971	0.225	0.225	0.000	0.000	0.000	0.000
21	B	329	SER	0	0.020	7.556	-0.443	-0.443	0.000	0.000	0.000	0.000
22	B	330	GLU	-1	-0.885	8.833	-0.480	-0.480	0.000	0.000	0.000	0.000
23	B	331	TYR	0	-0.058	11.855	0.127	0.127	0.000	0.000	0.000	0.000
24	B	332	ASP	-1	-0.792	14.738	0.068	0.068	0.000	0.000	0.000	0.000
25	B	333	PRO	0	-0.085	15.748	0.043	0.043	0.000	0.000	0.000	0.000
26	B	334	THR	0	-0.051	16.866	0.034	0.034	0.000	0.000	0.000	0.000
27	B	335	ARG	1	0.881	11.873	-0.494	-0.494	0.000	0.000	0.000	0.000
28	B	336	PRO	0	-0.013	15.391	-0.023	-0.023	0.000	0.000	0.000	0.000
29	B	337	PHE	0	0.037	10.855	0.006	0.006	0.000	0.000	0.000	0.000
30	B	338	SER	0	0.014	12.047	0.020	0.020	0.000	0.000	0.000	0.000
31	B	339	GLU	-1	-0.691	7.720	0.312	0.312	0.000	0.000	0.000	0.000
32	B	340	ALA	0	0.050	7.290	0.185	0.185	0.000	0.000	0.000	0.000
33	B	341	SER	0	-0.032	8.252	-0.033	-0.033	0.000	0.000	0.000	0.000
34	B	342	MET	0	-0.013	6.099	-0.171	-0.171	0.000	0.000	0.000	0.000
35	B	343	MET	0	0.030	2.585	-2.923	-1.621	3.265	-1.179	-3.387	0.010
36	B	344	GLY	0	0.023	4.563	-0.629	-0.463	-0.001	-0.010	-0.156	0.000
37	B	345	LEU	0	-0.033	7.309	-0.350	-0.350	0.000	0.000	0.000	0.000
38	B	346	LEU	0	-0.026	2.543	-3.883	-0.826	1.084	-0.707	-3.434	0.002
39	B	347	THR	0	0.004	2.717	-7.829	-3.628	1.019	-1.905	-3.315	-0.018
40	B	348	ASN	0	0.020	3.724	-0.554	-0.403	0.002	0.068	-0.221	0.000
41	B	349	LEU	0	-0.040	2.918	-0.476	0.713	0.160	-0.263	-1.086	0.001
42	B	350	ALA	0	0.030	2.369	-2.440	-1.554	3.675	-1.359	-3.202	0.000
43	B	351	ASP	-1	-0.827	3.651	-0.414	-0.132	0.029	-0.036	-0.275	0.000
44	B	352	ARG	1	0.855	6.456	1.917	1.917	0.000	0.000	0.000	0.000
45	B	353	GLU	-1	-0.773	1.449	-37.419	-52.770	38.592	-18.268	-4.974	-0.124
46	B	354	LEU	0	0.018	5.078	0.920	0.920	0.000	0.000	0.000	0.000
47	B	355	VAL	0	0.008	8.034	0.394	0.394	0.000	0.000	0.000	0.000
48	B	356	HIS	0	-0.040	8.604	0.350	0.350	0.000	0.000	0.000	0.000
49	B	357	MET	0	-0.037	6.838	0.237	0.237	0.000	0.000	0.000	0.000
50	B	358	ILE	0	0.067	9.698	0.194	0.194	0.000	0.000	0.000	0.000
51	B	359	ASN	0	-0.049	13.056	0.109	0.109	0.000	0.000	0.000	0.000
52	B	360	TRP	0	-0.009	11.684	0.076	0.076	0.000	0.000	0.000	0.000
53	B	361	ALA	0	0.049	13.455	0.058	0.058	0.000	0.000	0.000	0.000
54	B	362	LYS	1	0.904	15.122	0.266	0.266	0.000	0.000	0.000	0.000
55	B	363	ARG	1	0.801	13.894	0.174	0.174	0.000	0.000	0.000	0.000
56	B	364	VAL	0	0.009	15.802	0.029	0.029	0.000	0.000	0.000	0.000
57	B	365	PRO	0	-0.032	18.738	-0.017	-0.017	0.000	0.000	0.000	0.000
58	B	366	GLY	0	0.037	22.523	0.012	0.012	0.000	0.000	0.000	0.000
59	B	367	PHE	0	0.027	17.390	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	368	VAL	0	-0.004	21.376	-0.015	-0.015	0.000	0.000	0.000	0.000
61	B	369	ASP	-1	-0.925	23.241	-0.040	-0.040	0.000	0.000	0.000	0.000
62	B	370	LEU	0	-0.065	21.673	0.001	0.001	0.000	0.000	0.000	0.000
63	B	371	THR	0	0.013	25.083	-0.012	-0.012	0.000	0.000	0.000	0.000
64	B	372	LEU	0	0.055	20.489	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	373	HIS	0	-0.005	20.755	-0.019	-0.019	0.000	0.000	0.000	0.000
66	B	374	ASP	-1	-0.834	20.525	-0.107	-0.107	0.000	0.000	0.000	0.000
67	B	375	GLN	0	-0.073	19.030	-0.019	-0.019	0.000	0.000	0.000	0.000
68	B	376	VAL	0	0.021	16.055	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	377	HIS	0	0.029	15.575	-0.029	-0.029	0.000	0.000	0.000	0.000
70	B	378	LEU	0	-0.053	15.869	-0.010	-0.010	0.000	0.000	0.000	0.000
71	B	379	LEU	0	-0.015	12.514	0.022	0.022	0.000	0.000	0.000	0.000
72	B	380	GLU	-1	-0.891	11.396	-0.310	-0.310	0.000	0.000	0.000	0.000
73	B	381	CYS	0	-0.108	11.168	-0.039	-0.039	0.000	0.000	0.000	0.000
74	B	382	ALA	0	0.004	11.210	-0.016	-0.016	0.000	0.000	0.000	0.000
75	B	383	TRP	0	0.045	2.898	-0.809	0.118	0.093	-0.140	-0.881	0.000
76	B	384	LEU	0	0.040	2.678	-1.348	0.210	0.804	-0.381	-1.981	0.000
77	B	385	GLU	-1	-0.834	5.322	0.758	0.758	0.000	0.000	0.000	0.000
78	B	386	ILE	0	-0.032	6.811	0.356	0.356	0.000	0.000	0.000	0.000
79	B	387	LEU	0	-0.010	2.642	-2.881	0.164	1.699	-1.220	-3.523	0.007
80	B	388	MET	0	-0.015	2.823	-1.248	1.720	0.778	-1.057	-2.689	-0.011
81	B	389	ILE	0	-0.013	3.669	0.331	0.413	0.002	0.053	-0.137	0.000
82	B	390	GLY	0	0.036	5.527	-0.259	-0.259	0.000	0.000	0.000	0.000
83	B	391	LEU	0	-0.007	2.596	-3.345	-0.861	1.006	-0.958	-2.532	0.010
84	B	392	VAL	0	-0.017	4.544	-1.136	-1.033	0.000	-0.017	-0.086	0.000
85	B	393	TRP	0	-0.017	7.417	-0.336	-0.336	0.000	0.000	0.000	0.000
86	B	394	ARG	1	0.800	2.377	-8.524	-6.587	0.902	-1.136	-1.703	0.014
87	B	395	SER	0	-0.030	7.612	-0.153	-0.153	0.000	0.000	0.000	0.000
88	B	396	MET	0	-0.041	10.287	-0.192	-0.192	0.000	0.000	0.000	0.000
89	B	397	GLU	-1	-0.914	13.292	0.416	0.416	0.000	0.000	0.000	0.000
90	B	398	HIS	0	-0.051	12.912	-0.108	-0.108	0.000	0.000	0.000	0.000
91	B	399	PRO	0	0.018	13.917	0.115	0.115	0.000	0.000	0.000	0.000
92	B	400	GLY	0	-0.053	13.700	-0.062	-0.062	0.000	0.000	0.000	0.000
93	B	401	LYS	1	0.890	11.295	-0.751	-0.751	0.000	0.000	0.000	0.000
94	B	402	LEU	0	0.034	5.028	-0.026	-0.026	0.000	0.000	0.000	0.000
95	B	403	LEU	0	-0.014	8.194	-0.122	-0.122	0.000	0.000	0.000	0.000
96	B	404	PHE	0	0.040	1.983	-4.043	-1.816	4.902	-1.700	-5.428	0.012
97	B	405	ALA	0	0.066	4.960	-1.086	-1.016	-0.001	-0.006	-0.064	0.000
98	B	406	PRO	0	0.012	7.670	0.247	0.247	0.000	0.000	0.000	0.000
99	B	407	ASN	0	-0.038	10.737	0.038	0.038	0.000	0.000	0.000	0.000
100	B	408	LEU	0	-0.033	6.369	-0.052	-0.052	0.000	0.000	0.000	0.000
101	B	409	LEU	0	0.007	8.867	0.380	0.380	0.000	0.000	0.000	0.000
102	B	410	LEU	0	-0.028	5.990	-0.245	-0.245	0.000	0.000	0.000	0.000
103	B	411	ASP	-1	-0.796	9.687	0.881	0.881	0.000	0.000	0.000	0.000
104	B	412	ARG	1	0.868	9.278	-0.398	-0.398	0.000	0.000	0.000	0.000
105	B	413	ASN	0	-0.082	10.348	-0.100	-0.100	0.000	0.000	0.000	0.000
106	B	414	GLN	0	0.027	10.265	-0.016	-0.016	0.000	0.000	0.000	0.000
107	B	415	GLY	0	0.056	7.348	0.085	0.085	0.000	0.000	0.000	0.000
108	B	416	LYS	1	0.896	8.089	-0.475	-0.475	0.000	0.000	0.000	0.000
109	B	417	CYS	0	-0.085	10.192	-0.121	-0.121	0.000	0.000	0.000	0.000
110	B	418	VAL	0	0.001	4.518	-0.143	0.022	-0.001	-0.014	-0.151	0.000
111	B	419	GLU	-1	-0.827	7.276	-0.470	-0.470	0.000	0.000	0.000	0.000
112	B	420	GLY	0	0.048	6.032	-0.534	-0.534	0.000	0.000	0.000	0.000
113	B	421	MET	0	-0.008	2.716	-4.032	-1.861	3.009	-1.078	-4.102	0.009
114	B	422	VAL	0	-0.044	5.823	0.597	0.597	0.000	0.000	0.000	0.000
115	B	423	GLU	-1	-0.848	8.337	-0.103	-0.103	0.000	0.000	0.000	0.000
116	B	424	ILE	0	0.001	3.028	-0.709	0.211	0.169	-0.200	-0.889	0.001
117	B	425	PHE	0	0.036	2.937	-0.204	0.509	0.065	-0.115	-0.663	0.000
118	B	426	ASP	-1	-0.760	5.710	0.602	0.602	0.000	0.000	0.000	0.000
119	B	427	MET	0	-0.049	7.522	-0.022	-0.022	0.000	0.000	0.000	0.000
120	B	428	LEU	0	0.068	2.652	-0.625	-0.065	0.429	-0.144	-0.845	0.000
121	B	429	LEU	0	-0.024	7.233	-0.094	-0.094	0.000	0.000	0.000	0.000
122	B	430	ALA	0	-0.027	10.035	-0.119	-0.119	0.000	0.000	0.000	0.000
123	B	431	THR	0	-0.013	9.896	-0.154	-0.154	0.000	0.000	0.000	0.000
124	B	432	SER	0	0.009	10.127	-0.128	-0.128	0.000	0.000	0.000	0.000
125	B	433	SER	0	0.001	11.825	-0.120	-0.120	0.000	0.000	0.000	0.000
126	B	434	ARG	1	0.923	14.814	-0.460	-0.460	0.000	0.000	0.000	0.000
127	B	435	PHE	0	0.055	10.545	-0.082	-0.082	0.000	0.000	0.000	0.000
128	B	436	ARG	1	0.906	14.002	-0.875	-0.875	0.000	0.000	0.000	0.000
129	B	437	MET	0	-0.058	17.136	-0.057	-0.057	0.000	0.000	0.000	0.000
130	B	438	MET	0	-0.078	18.333	-0.041	-0.041	0.000	0.000	0.000	0.000
131	B	439	ASN	0	-0.001	19.338	-0.013	-0.013	0.000	0.000	0.000	0.000
132	B	440	LEU	0	-0.061	13.690	-0.035	-0.035	0.000	0.000	0.000	0.000
133	B	441	GLN	0	0.026	17.382	0.016	0.016	0.000	0.000	0.000	0.000
134	B	442	GLY	0	0.065	15.882	0.037	0.037	0.000	0.000	0.000	0.000
135	B	443	GLU	-1	-0.857	16.543	0.277	0.277	0.000	0.000	0.000	0.000
136	B	444	GLU	-1	-0.769	18.129	0.310	0.310	0.000	0.000	0.000	0.000
137	B	445	PHE	0	-0.005	9.289	0.022	0.022	0.000	0.000	0.000	0.000
138	B	446	VAL	0	0.028	13.695	0.022	0.022	0.000	0.000	0.000	0.000
139	B	447	CYS	0	-0.052	15.203	-0.051	-0.051	0.000	0.000	0.000	0.000
140	B	448	LEU	0	0.006	13.787	-0.030	-0.030	0.000	0.000	0.000	0.000
141	B	449	LYS	1	0.847	9.393	-0.529	-0.529	0.000	0.000	0.000	0.000
142	B	450	SER	0	0.030	12.414	-0.069	-0.069	0.000	0.000	0.000	0.000
143	B	451	ILE	0	-0.032	15.446	-0.047	-0.047	0.000	0.000	0.000	0.000
144	B	452	ILE	0	-0.021	10.211	-0.036	-0.036	0.000	0.000	0.000	0.000
145	B	453	LEU	0	-0.021	13.636	-0.054	-0.054	0.000	0.000	0.000	0.000
146	B	454	LEU	0	0.004	14.542	-0.050	-0.050	0.000	0.000	0.000	0.000
147	B	455	ASN	0	0.004	17.237	-0.036	-0.036	0.000	0.000	0.000	0.000
148	B	456	SER	0	-0.061	13.457	-0.012	-0.012	0.000	0.000	0.000	0.000
149	B	457	GLY	0	0.073	16.468	-0.034	-0.034	0.000	0.000	0.000	0.000
150	B	458	VAL	0	0.026	17.787	-0.014	-0.014	0.000	0.000	0.000	0.000
151	B	459	TYR	0	-0.050	21.149	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	460	THR	0	-0.034	17.909	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	461	PHE	0	-0.003	20.972	-0.012	-0.012	0.000	0.000	0.000	0.000
154	B	462	LEU	0	0.030	22.482	0.005	0.005	0.000	0.000	0.000	0.000
155	B	463	SER	0	-0.029	24.484	0.005	0.005	0.000	0.000	0.000	0.000
156	B	464	SER	0	-0.018	27.792	0.005	0.005	0.000	0.000	0.000	0.000
157	B	465	THR	0	-0.003	29.850	0.006	0.006	0.000	0.000	0.000	0.000
158	B	466	LEU	0	0.055	31.506	0.000	0.000	0.000	0.000	0.000	0.000
159	B	467	LYS	1	0.892	29.894	0.057	0.057	0.000	0.000	0.000	0.000
160	B	468	SER	0	0.000	27.179	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	469	LEU	0	-0.011	28.554	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	470	GLU	-1	-0.819	30.391	-0.041	-0.041	0.000	0.000	0.000	0.000
163	B	471	GLU	0	0.021	25.005	0.007	0.007	0.000	0.000	0.000	0.000
164	B	472	LYS	1	0.884	24.701	0.079	0.079	0.000	0.000	0.000	0.000
165	B	473	ASP	-1	-0.942	27.076	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	474	HIS	0	-0.024	25.298	0.013	0.013	0.000	0.000	0.000	0.000
167	B	475	ILE	0	0.042	21.669	0.010	0.010	0.000	0.000	0.000	0.000
168	B	476	HIS	0	0.014	24.126	0.015	0.015	0.000	0.000	0.000	0.000
169	B	477	ARG	1	0.942	26.043	0.005	0.005	0.000	0.000	0.000	0.000
170	B	478	VAL	0	-0.045	22.469	0.011	0.011	0.000	0.000	0.000	0.000
171	B	479	LEU	0	-0.016	19.674	0.018	0.018	0.000	0.000	0.000	0.000
172	B	480	ASP	-1	-0.878	23.143	0.066	0.066	0.000	0.000	0.000	0.000
173	B	481	LYS	1	0.878	25.409	-0.054	-0.054	0.000	0.000	0.000	0.000
174	B	482	ILE	0	0.003	19.139	0.011	0.011	0.000	0.000	0.000	0.000
175	B	483	THR	0	0.001	22.862	0.025	0.025	0.000	0.000	0.000	0.000
176	B	484	ASP	-1	-0.931	24.193	0.084	0.084	0.000	0.000	0.000	0.000
177	B	485	THR	0	-0.109	23.243	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	486	LEU	0	0.020	19.271	0.010	0.010	0.000	0.000	0.000	0.000
179	B	487	ILE	0	0.017	23.368	0.007	0.007	0.000	0.000	0.000	0.000
180	B	488	HIS	0	-0.028	26.794	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	489	LEU	0	0.017	21.756	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	490	MET	0	-0.036	22.390	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	491	ALA	0	-0.025	26.707	-0.004	-0.004	0.000	0.000	0.000	0.000
184	B	492	LYS	1	0.871	28.530	-0.116	-0.116	0.000	0.000	0.000	0.000
185	B	493	ALA	0	-0.030	26.763	-0.003	-0.003	0.000	0.000	0.000	0.000
186	B	494	GLY	0	-0.016	28.902	0.003	0.003	0.000	0.000	0.000	0.000
187	B	495	LEU	0	-0.037	26.294	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	496	THR	0	0.037	30.725	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	497	LEU	0	0.066	31.706	0.007	0.007	0.000	0.000	0.000	0.000
190	B	498	GLN	0	0.011	31.765	0.003	0.003	0.000	0.000	0.000	0.000
191	B	499	GLN	0	-0.003	29.153	0.003	0.003	0.000	0.000	0.000	0.000
192	B	500	GLN	0	-0.001	27.582	0.012	0.012	0.000	0.000	0.000	0.000
193	B	501	HIS	0	0.084	26.571	0.006	0.006	0.000	0.000	0.000	0.000
194	B	502	GLN	0	-0.074	26.579	-0.007	-0.007	0.000	0.000	0.000	0.000
195	B	503	ARG	1	0.781	20.464	-0.302	-0.302	0.000	0.000	0.000	0.000
196	B	504	LEU	0	0.041	21.968	0.026	0.026	0.000	0.000	0.000	0.000
197	B	505	ALA	0	0.017	21.770	0.011	0.011	0.000	0.000	0.000	0.000
198	B	506	GLN	0	-0.052	21.071	0.026	0.026	0.000	0.000	0.000	0.000
199	B	507	LEU	0	-0.004	17.197	0.029	0.029	0.000	0.000	0.000	0.000
200	B	508	LEU	0	0.043	16.924	0.036	0.036	0.000	0.000	0.000	0.000
201	B	509	LEU	0	-0.019	17.849	-0.007	-0.007	0.000	0.000	0.000	0.000
202	B	510	ILE	0	-0.044	13.110	-0.011	-0.011	0.000	0.000	0.000	0.000
203	B	511	LEU	0	0.048	12.882	0.056	0.056	0.000	0.000	0.000	0.000
204	B	512	SER	0	-0.045	13.933	-0.046	-0.046	0.000	0.000	0.000	0.000
205	B	513	HIS	0	0.013	12.771	-0.063	-0.063	0.000	0.000	0.000	0.000
206	B	514	ILE	0	0.004	8.415	-0.009	-0.009	0.000	0.000	0.000	0.000
207	B	515	ARG	1	0.922	9.447	0.019	0.019	0.000	0.000	0.000	0.000
208	B	516	HIS	0	-0.064	10.837	-0.218	-0.218	0.000	0.000	0.000	0.000
209	B	517	MET	0	-0.021	6.620	-0.113	-0.113	0.000	0.000	0.000	0.000
210	B	518	SER	0	0.066	6.309	-0.473	-0.473	0.000	0.000	0.000	0.000
211	B	519	ASN	0	0.014	6.518	-0.528	-0.528	0.000	0.000	0.000	0.000
212	B	520	LYS	1	0.908	7.383	0.687	0.687	0.000	0.000	0.000	0.000
213	B	521	GLY	0	0.019	3.420	-1.061	-0.750	0.022	-0.087	-0.246	0.000
214	B	522	MET	0	0.039	2.874	-4.715	-2.827	0.276	-0.940	-1.224	-0.011
215	B	523	GLU	-1	-0.944	5.522	-0.992	-0.992	0.000	0.000	0.000	0.000
216	B	524	HIS	0	-0.032	1.620	-21.644	-36.706	32.694	-11.638	-5.994	-0.056
217	B	525	LEU	0	0.049	2.549	-5.423	-0.681	4.753	-2.442	-7.053	0.007
218	B	526	TYR	0	0.041	3.525	1.535	1.279	0.104	0.674	-0.521	0.002
219	B	527	SER	0	-0.003	5.531	0.570	0.570	0.000	0.000	0.000	0.000
220	B	528	MET	0	-0.033	2.678	-1.451	-0.113	0.900	-0.703	-1.534	0.006
221	B	529	LYS	1	0.921	5.253	0.042	0.133	-0.001	-0.002	-0.088	0.000
222	B	530	CYS	0	-0.103	7.557	-0.101	-0.101	0.000	0.000	0.000	0.000
223	B	531	LYS	1	0.739	8.242	-0.023	-0.023	0.000	0.000	0.000	0.000
224	B	532	ASN	0	-0.012	9.269	0.055	0.055	0.000	0.000	0.000	0.000
225	B	533	VAL	0	-0.030	6.848	-0.081	-0.081	0.000	0.000	0.000	0.000
226	B	534	VAL	0	-0.038	6.354	-0.078	-0.078	0.000	0.000	0.000	0.000
227	B	535	PRO	0	-0.020	8.583	0.119	0.119	0.000	0.000	0.000	0.000
228	B	536	LEU	0	0.003	5.390	0.005	0.005	0.000	0.000	0.000	0.000
229	B	537	TYR	0	0.006	7.343	-0.073	-0.073	0.000	0.000	0.000	0.000
230	B	538	ASP	-1	-0.866	8.917	-0.293	-0.293	0.000	0.000	0.000	0.000
231	B	539	LEU	0	-0.001	8.739	0.024	0.024	0.000	0.000	0.000	0.000
232	B	540	LEU	0	-0.011	2.531	-0.762	-0.093	0.491	-0.192	-0.968	-0.002
233	B	541	LEU	0	-0.061	6.377	0.086	0.086	0.000	0.000	0.000	0.000
234	B	542	GLU	-1	-0.971	8.837	-0.373	-0.373	0.000	0.000	0.000	0.000
235	B	543	MET	0	-0.079	6.887	0.033	0.033	0.000	0.000	0.000	0.000
236	B	544	LEU	-1	-0.979	6.501	-0.480	-0.480	0.000	0.000	0.000	0.000
238	B	54	HOH	0	-0.017	2.583	-2.462	-1.271	0.693	-0.826	-1.058	0.007

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Interactive mode: IFIE and PIEDA for fragment #237(B:800:DES)