FMO DATABASE

FMODB ID: P4NNP

Calculation Name: 2IOG-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-[(1r)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1h-indol-3-yl]acetamide

ligand 3-letter code: IOG

PDB ID: 2IOG

Chain ID: A

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2017-02-24

Reference:

DOI:

Apendix: None

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
LigandResidueName	IOG
LigandFragmentNumber	237
LigandCharge	IOG=+1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3194521.880412
FMO2-HF: Nuclear repulsion	3095490.99492
FMO2-HF: Total energy	-99030.885491
FMO2-MP2: Total energy	-99310.621632

3D Structure

Snapshot

Ligand structure

IOG

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.
-332.756	-288.622	135.724	-54.908	-124.954	0.229

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

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

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.
-332.756	-288.622	135.724	-54.908	-124.954	-0.229

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.770 / 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	0.836	30.734	9.364	9.364	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.144	25.451	0.093	0.093	0.000	0.000	0.000	0.000
3	A	311	THR	0	-0.019	29.482	0.001	0.001	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.111	26.643	-0.309	-0.309	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.822	25.674	-9.262	-9.262	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.005	26.147	-0.198	-0.198	0.000	0.000	0.000	0.000
7	A	315	MET	0	0.022	22.074	-0.422	-0.422	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.019	21.142	-0.477	-0.477	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.009	21.044	-0.292	-0.292	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.032	21.481	-0.305	-0.305	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.030	17.328	-0.514	-0.514	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.035	16.781	-0.588	-0.588	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.941	17.307	-11.766	-11.766	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.105	16.301	-0.388	-0.388	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.805	11.840	-17.615	-17.615	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.037	8.915	0.042	0.042	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.010	10.168	0.767	0.767	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.009	7.796	-1.485	-1.485	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.033	6.236	0.887	0.887	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.035	7.660	0.446	0.446	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.002	8.533	-1.467	-1.467	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.851	9.396	-21.815	-21.815	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.062	11.998	-0.677	-0.677	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.761	14.250	-13.253	-13.253	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.031	17.270	0.156	0.156	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.123	18.509	0.652	0.652	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.947	19.997	13.941	13.941	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.007	20.150	-0.166	-0.166	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.062	11.633	-0.480	-0.480	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.059	15.340	-0.758	-0.758	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.906	15.630	-14.715	-14.715	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.038	12.823	-0.914	-0.914	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.004	8.918	-0.740	-0.740	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.049	5.584	-1.231	-1.231	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.045	3.418	-1.859	-0.462	0.042	-0.360	-1.079	0.003
36	A	344	GLY	0	0.001	3.976	-6.342	-5.961	0.001	-0.091	-0.291	0.000
37	A	345	LEU	0	0.004	6.409	-2.435	-2.435	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.001	1.999	-4.305	-2.087	3.028	-1.033	-4.213	-0.002
39	A	347	THR	0	0.009	2.086	-11.608	-10.200	10.294	-4.766	-6.935	-0.017
40	A	348	ASN	0	-0.022	2.913	-6.135	-7.575	0.223	2.532	-1.315	-0.011
41	A	349	LEU	0	-0.041	3.158	0.273	1.580	0.087	-0.330	-1.063	0.001
42	A	350	ALA	0	0.031	2.469	-3.704	-1.222	3.214	-1.587	-4.109	0.005
43	A	351	ASP	-1	-0.846	1.983	-115.148	-108.512	8.959	-7.391	-8.204	-0.102
44	A	352	ARG	1	0.797	3.566	32.971	33.171	0.011	0.121	-0.332	0.000
45	A	353	GLU	-1	-0.764	1.561	-62.657	-71.029	25.672	-11.770	-5.530	-0.107
46	A	354	LEU	0	-0.009	2.212	2.138	2.565	2.487	-0.444	-2.471	-0.003
47	A	355	VAL	0	0.023	4.951	3.680	3.743	-0.001	-0.003	-0.059	0.000
48	A	356	HIS	0	0.014	8.052	3.332	3.332	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.064	5.869	2.167	2.167	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.056	7.589	2.218	2.218	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.038	10.324	1.608	1.608	0.000	0.000	0.000	0.000
52	A	360	TRP	0	0.013	11.579	0.800	0.800	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.045	11.742	1.235	1.235	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.920	13.697	19.282	19.282	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.879	16.327	14.995	14.995	0.000	0.000	0.000	0.000
56	A	364	VAL	0	0.009	16.018	0.752	0.752	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.026	18.826	0.138	0.138	0.000	0.000	0.000	0.000
58	A	366	GLY	0	0.008	21.583	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.027	12.693	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.005	17.593	-0.270	-0.270	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.963	19.310	-11.492	-11.492	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.057	17.383	0.312	0.312	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.062	19.426	-0.260	-0.260	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.061	16.066	-0.387	-0.387	0.000	0.000	0.000	0.000
65	A	373	HIS	0	-0.012	14.805	-1.454	-1.454	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.823	14.775	-15.523	-15.523	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.049	13.610	-1.490	-1.490	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.030	9.596	-1.487	-1.487	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.024	9.936	-2.541	-2.541	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.040	11.443	-0.846	-0.846	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.016	7.489	-0.973	-0.973	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.968	6.417	-32.577	-32.577	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.094	7.263	-1.490	-1.490	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.024	9.281	0.020	0.020	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.025	2.313	-14.195	-8.773	5.031	-2.470	-7.982	-0.021
76	A	384	LEU	0	0.004	2.313	-4.092	-0.969	2.474	-1.216	-4.381	0.000
77	A	385	GLU	-1	-0.825	5.103	-15.916	-15.745	-0.001	-0.002	-0.168	0.000
78	A	386	ILE	0	-0.014	6.797	1.983	1.983	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.012	2.708	-2.260	0.671	3.077	-1.448	-4.560	0.008
80	A	388	MET	0	-0.036	2.498	-3.051	0.682	4.191	-2.032	-5.892	-0.010
81	A	389	ILE	0	-0.008	3.665	1.586	1.663	0.009	0.112	-0.199	0.000
82	A	390	GLY	0	0.065	5.326	1.073	1.073	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.036	2.089	-1.220	0.094	3.351	-1.314	-3.351	0.012
84	A	392	VAL	0	-0.047	3.994	0.727	0.926	0.002	-0.057	-0.145	0.000
85	A	393	TRP	0	0.033	7.062	0.887	0.887	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.808	2.329	13.566	15.396	1.123	-1.174	-1.780	0.017
87	A	395	SER	0	-0.016	7.061	0.322	0.322	0.000	0.000	0.000	0.000
88	A	396	MET	0	-0.010	9.693	0.374	0.374	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.945	12.591	-10.740	-10.740	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.023	12.199	0.423	0.423	0.000	0.000	0.000	0.000
91	A	399	PRO	0	-0.012	13.701	-0.347	-0.347	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.041	12.826	0.121	0.121	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.907	10.623	12.047	12.047	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.018	4.484	-0.109	0.051	-0.001	-0.005	-0.154	0.000
95	A	403	LEU	0	-0.001	8.118	-0.272	-0.272	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.007	2.423	-4.213	-1.156	1.844	-1.012	-3.889	0.009
97	A	405	ALA	0	0.064	4.931	-1.754	-1.647	-0.001	-0.005	-0.101	0.000
98	A	406	PRO	0	0.015	7.661	0.924	0.924	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.003	10.947	0.172	0.172	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.027	7.409	-0.201	-0.201	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.014	9.253	-0.381	-0.381	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.039	6.629	0.398	0.398	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.832	9.350	-12.906	-12.906	0.000	0.000	0.000	0.000
104	A	412	ARG	1	0.852	8.359	12.398	12.398	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.016	9.434	-0.340	-0.340	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.039	9.668	0.006	0.006	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.073	6.557	-0.891	-0.891	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.838	6.867	12.170	12.170	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.053	8.715	0.346	0.346	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.020	2.593	-1.420	-0.597	1.329	-0.524	-1.627	0.004
111	A	419	GLU	-1	-0.908	4.486	-19.265	-18.910	0.000	-0.084	-0.271	0.000
112	A	420	GLY	0	0.085	2.402	-8.081	-5.874	1.370	-1.456	-2.121	-0.026
113	A	421	MET	0	-0.061	2.203	-5.222	-1.369	2.070	-2.024	-3.899	0.005
114	A	422	VAL	0	-0.042	3.079	2.129	1.565	0.060	0.955	-0.451	0.000
115	A	423	GLU	-1	-0.827	5.883	-16.128	-16.128	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.010	2.317	-4.068	-1.393	5.451	-1.848	-6.278	0.013
117	A	425	PHE	0	0.015	2.340	-0.897	0.100	1.298	-0.341	-1.955	0.001
118	A	426	ASP	-1	-0.761	4.634	-13.014	-12.992	0.000	-0.009	-0.012	0.000
119	A	427	MET	0	-0.044	6.610	0.638	0.638	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.056	2.705	-1.209	0.069	0.575	-0.265	-1.588	-0.002
121	A	429	LEU	0	-0.036	6.794	0.529	0.529	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.022	9.173	0.532	0.532	0.000	0.000	0.000	0.000
123	A	431	THR	0	-0.015	9.254	0.455	0.455	0.000	0.000	0.000	0.000
124	A	432	SER	0	-0.006	9.399	0.442	0.442	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.061	11.247	0.570	0.570	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.973	14.343	10.893	10.893	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.048	9.892	0.364	0.364	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.917	14.052	11.577	11.577	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.055	16.621	0.363	0.363	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.077	17.893	0.209	0.209	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.017	18.777	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.054	13.033	0.125	0.125	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.031	16.857	0.001	0.001	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.054	15.394	-0.384	-0.384	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.877	16.139	-11.100	-11.100	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.751	17.520	-10.542	-10.542	0.000	0.000	0.000	0.000
137	A	445	PHE	0	0.002	8.806	-0.441	-0.441	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.032	13.260	-0.653	-0.653	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.040	14.627	-0.278	-0.278	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.017	13.536	-0.236	-0.236	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.837	8.833	17.713	17.713	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.013	12.091	-1.035	-1.035	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.008	15.319	-0.194	-0.194	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.012	10.007	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	453	LEU	0	-0.010	11.665	-0.580	-0.580	0.000	0.000	0.000	0.000
146	A	454	LEU	0	-0.011	13.919	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.009	16.988	0.729	0.729	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.080	13.154	0.770	0.770	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.065	14.413	-0.066	-0.066	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.030	15.148	0.379	0.379	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.085	18.591	0.763	0.763	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.002	15.501	0.456	0.456	0.000	0.000	0.000	0.000
153	A	461	PHE	0	0.061	16.251	-0.185	-0.185	0.000	0.000	0.000	0.000
154	A	462	LEU	0	-0.051	17.629	0.668	0.668	0.000	0.000	0.000	0.000
155	A	463	SER	0	-0.007	21.167	0.752	0.752	0.000	0.000	0.000	0.000
156	A	464	SER	0	0.034	23.699	0.107	0.107	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.043	25.254	0.386	0.386	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.067	27.779	-0.086	-0.086	0.000	0.000	0.000	0.000
159	A	467	LYS	1	0.982	23.770	11.741	11.741	0.000	0.000	0.000	0.000
160	A	468	SER	0	0.026	22.706	-0.148	-0.148	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.032	24.446	-0.172	-0.172	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.905	27.061	-9.806	-9.806	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.754	20.681	-13.159	-13.159	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.887	22.314	11.656	11.656	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.853	23.857	-9.794	-9.794	0.000	0.000	0.000	0.000
166	A	474	HIS	0	-0.040	22.334	0.598	0.598	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.023	18.868	0.013	0.013	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.005	22.497	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.879	25.095	10.297	10.297	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.047	21.656	0.230	0.230	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.001	19.468	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.869	23.017	-9.916	-9.916	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.844	25.348	9.818	9.818	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.003	18.970	0.156	0.156	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.026	22.635	0.084	0.084	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.902	23.982	-9.053	-9.053	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.072	22.732	0.294	0.294	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.021	18.910	0.153	0.153	0.000	0.000	0.000	0.000
179	A	487	ILE	0	-0.008	22.890	0.250	0.250	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.083	26.377	0.341	0.341	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.020	21.128	0.222	0.222	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.041	21.984	0.262	0.262	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.001	26.195	0.215	0.215	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.927	28.032	8.802	8.802	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.048	26.029	0.175	0.175	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.007	28.162	0.106	0.106	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.056	25.698	0.121	0.121	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.047	30.192	0.029	0.029	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.072	31.248	-0.163	-0.163	0.000	0.000	0.000	0.000
190	A	498	GLN	0	0.000	31.289	-0.117	-0.117	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.027	28.618	-0.186	-0.186	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.023	27.239	-0.358	-0.358	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.039	26.261	-0.129	-0.129	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.050	26.281	-0.272	-0.272	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.780	19.843	9.721	9.721	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.053	21.696	-0.360	-0.360	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.000	21.409	-0.391	-0.391	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.054	20.536	-0.408	-0.408	0.000	0.000	0.000	0.000
199	A	507	LEU	0	0.009	16.817	-0.346	-0.346	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.042	16.615	-0.546	-0.546	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.027	17.448	-0.405	-0.405	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.041	12.661	-0.240	-0.240	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.050	12.817	-0.556	-0.556	0.000	0.000	0.000	0.000
204	A	512	SER	0	0.004	13.215	-0.611	-0.611	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.043	12.023	-0.522	-0.522	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.007	7.724	-0.255	-0.255	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.953	8.485	16.767	16.767	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.067	9.147	-0.926	-0.926	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.006	5.431	-0.450	-0.450	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.043	4.604	0.417	0.757	-0.001	-0.011	-0.328	0.000
211	A	519	ASN	0	0.030	5.427	-2.945	-2.945	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.942	6.244	15.304	15.304	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.013	2.493	-2.046	-0.986	3.636	-2.219	-2.477	0.014
214	A	522	MET	0	-0.020	2.685	-10.924	-11.469	0.947	1.527	-1.930	-0.015
215	A	523	GLU	-1	-0.956	4.796	-20.446	-20.344	-0.001	-0.010	-0.092	0.000
216	A	524	HIS	0	-0.024	2.938	-2.849	-0.088	1.701	-1.056	-3.406	0.007
217	A	525	LEU	0	0.018	2.509	-10.515	-4.304	4.170	-1.769	-8.611	0.008
218	A	526	TYR	0	-0.055	4.128	-4.576	-3.998	0.002	-0.043	-0.536	0.000
219	A	527	SER	0	-0.020	6.527	3.169	3.169	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.049	2.137	-0.907	0.441	2.887	-0.860	-3.375	0.002
221	A	529	LYS	1	0.938	4.331	22.633	22.953	0.000	-0.039	-0.281	0.000
222	A	530	CYS	0	-0.042	2.391	-5.783	-17.432	23.649	-4.604	-7.396	-0.007
223	A	531	LYS	1	0.969	1.731	61.680	60.018	9.386	-2.201	-5.523	-0.001
224	A	532	ASN	0	0.032	2.734	-9.136	-6.755	0.432	-1.194	-1.620	-0.017
225	A	533	VAL	0	-0.026	5.412	3.794	3.794	0.000	0.000	0.000	0.000
226	A	534	VAL	0	-0.002	7.521	-1.539	-1.539	0.000	0.000	0.000	0.000
227	A	535	PRO	0	-0.009	6.880	-3.994	-3.994	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.041	2.552	-2.158	-1.007	0.735	-0.278	-1.608	-0.003
229	A	537	TYR	0	0.011	5.013	0.915	0.952	-0.001	-0.001	-0.035	0.000
230	A	538	ASP	-1	-0.811	8.446	-22.030	-22.030	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.049	4.036	-0.299	-0.129	0.000	-0.019	-0.152	0.000
232	A	540	LEU	0	-0.033	4.688	0.385	0.472	-0.001	-0.003	-0.084	0.000
233	A	541	LEU	0	-0.032	7.990	2.041	2.041	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.970	11.049	-18.435	-18.435	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.125	5.755	0.389	0.389	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.986	10.392	-17.124	-17.124	0.000	0.000	0.000	0.000
238	A	605	HOH	0	-0.022	2.584	-0.809	0.158	0.914	-0.787	-1.095	0.006

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