FMO DATABASE

FMODB ID: XQ8YP

Calculation Name: 3ERT-A-Xray7

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3ERT

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	OHT=+1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3146237.9751
FMO2-HF: Nuclear repulsion	3047662.073349
FMO2-HF: Total energy	-98575.901751
FMO2-MP2: Total energy	-98854.132689

3D Structure

Snapshot

Ligand structure

OHT

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.
-318.611	-291.885	108.771	-57.684	-77.819	0.184

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

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

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.
-318.611	-291.885	108.771	-57.684	-77.819	-0.184

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / 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	0.837	30.555	9.171	9.171	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.108	25.484	0.240	0.240	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.026	29.506	-0.040	-0.040	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.087	27.069	-0.249	-0.249	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.821	26.001	-8.962	-8.962	0.000	0.000	0.000	0.000
6	A	314	GLN	0	-0.005	26.228	-0.217	-0.217	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.018	22.481	-0.423	-0.423	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.016	21.260	-0.450	-0.450	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.001	21.011	-0.311	-0.311	0.000	0.000	0.000	0.000
10	A	318	ALA	0	0.020	21.507	-0.272	-0.272	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.020	17.401	-0.472	-0.472	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.035	16.709	-0.553	-0.553	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.936	17.031	-11.568	-11.568	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.095	16.056	-0.305	-0.305	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.811	11.837	-16.956	-16.956	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.042	8.745	0.078	0.078	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.010	10.024	0.651	0.651	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.007	7.424	-1.401	-1.401	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.037	6.061	0.921	0.921	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.022	7.309	0.574	0.574	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.010	7.471	-2.349	-2.349	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.872	8.346	-22.978	-22.978	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.073	11.028	-0.255	-0.255	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.765	13.770	-13.367	-13.367	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.015	16.188	0.213	0.213	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.074	17.785	0.645	0.645	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.853	19.010	13.531	13.531	0.000	0.000	0.000	0.000
28	A	336	PRO	0	-0.005	19.406	-0.123	-0.123	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.048	11.810	-0.518	-0.518	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.061	15.240	-0.746	-0.746	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.936	16.194	-14.558	-14.558	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.006	12.373	-0.781	-0.781	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.037	9.106	-0.094	-0.094	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.056	6.104	-1.600	-1.600	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.024	2.605	-6.853	-4.948	3.114	-0.977	-4.041	0.005
36	A	344	GLY	0	0.011	4.275	-5.793	-5.624	0.000	-0.028	-0.141	0.000
37	A	345	LEU	0	-0.021	6.910	-2.106	-2.106	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.020	2.260	-6.127	-2.240	3.112	-1.303	-5.695	0.007
39	A	347	THR	0	0.005	2.229	-14.563	-7.890	2.257	-3.075	-5.856	-0.025
40	A	348	ASN	0	0.033	3.746	-4.750	-4.426	0.031	0.264	-0.619	0.001
41	A	349	LEU	0	-0.040	2.464	0.497	2.310	0.611	-0.545	-1.879	0.001
42	A	350	ALA	0	0.012	2.352	-2.394	-0.321	4.696	-1.929	-4.839	0.001
43	A	351	ASP	-1	-0.905	2.545	-87.163	-83.064	1.466	-2.607	-2.958	-0.027
44	A	352	ARG	1	0.799	4.939	33.856	34.011	-0.001	-0.006	-0.149	0.000
45	A	353	GLU	-1	-0.740	1.327	-77.248	-102.687	62.543	-32.522	-4.583	-0.159
46	A	354	LEU	0	0.018	4.710	3.661	3.831	-0.001	-0.004	-0.166	0.000
47	A	355	VAL	0	0.053	7.953	2.963	2.963	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.030	8.507	3.168	3.168	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.038	6.935	1.992	1.992	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.033	9.813	1.900	1.900	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.018	13.260	1.744	1.744	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.021	11.655	0.718	0.718	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.048	13.460	1.110	1.110	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.877	15.159	19.149	19.149	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.874	17.174	14.551	14.551	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.013	15.862	0.703	0.703	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.025	18.757	0.118	0.118	0.000	0.000	0.000	0.000
58	A	366	GLY	0	-0.009	22.568	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.038	16.306	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	368	VAL	0	-0.001	21.094	-0.268	-0.268	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.939	22.935	-11.098	-11.098	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.059	21.188	0.289	0.289	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.093	22.573	-0.254	-0.254	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.053	17.319	-0.258	-0.258	0.000	0.000	0.000	0.000
65	A	373	HIS	0	0.000	17.992	-1.172	-1.172	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.817	17.627	-14.905	-14.905	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.061	17.220	-1.326	-1.326	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.032	12.436	-1.173	-1.173	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.033	13.159	-2.159	-2.159	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.041	14.156	-0.828	-0.828	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.022	11.257	-0.807	-0.807	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.931	8.953	-29.961	-29.961	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.097	9.548	-1.344	-1.344	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.023	11.067	-0.288	-0.288	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.023	1.987	-7.653	-6.488	4.542	-1.451	-4.256	-0.016
76	A	384	LEU	0	0.007	2.472	-2.919	-0.516	0.869	-0.560	-2.712	0.001
77	A	385	GLU	-1	-0.885	5.413	-17.170	-17.170	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.024	6.890	1.800	1.800	0.000	0.000	0.000	0.000
79	A	387	LEU	0	-0.003	2.577	-2.703	0.682	3.193	-1.610	-4.969	0.008
80	A	388	MET	0	-0.047	2.755	-0.295	2.950	0.976	-1.159	-3.063	-0.012
81	A	389	ILE	0	0.005	3.836	1.794	1.904	0.001	0.017	-0.127	0.000
82	A	390	GLY	0	0.035	5.549	1.138	1.138	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.035	2.568	-1.585	0.736	0.802	-0.732	-2.390	0.005
84	A	392	VAL	0	-0.025	4.580	0.569	0.676	0.000	-0.015	-0.093	0.000
85	A	393	TRP	0	0.012	7.626	0.806	0.806	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.808	2.053	11.217	12.138	3.485	-1.840	-2.567	0.026
87	A	395	SER	0	-0.039	7.678	0.171	0.171	0.000	0.000	0.000	0.000
88	A	396	MET	0	0.038	10.362	0.422	0.422	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.973	13.184	-10.848	-10.848	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.023	12.649	0.337	0.337	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.002	13.004	-0.330	-0.330	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.043	13.183	0.102	0.102	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.912	10.631	12.047	12.047	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.015	4.132	-0.013	0.145	0.000	-0.012	-0.145	0.000
95	A	403	LEU	0	0.017	7.800	-0.353	-0.353	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.028	2.340	-2.080	-0.680	1.489	-0.444	-2.445	0.001
97	A	405	ALA	0	0.061	4.812	-1.788	-1.649	-0.001	-0.009	-0.129	0.000
98	A	406	PRO	0	0.028	7.477	0.926	0.926	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.005	10.465	0.185	0.185	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.020	7.015	-0.196	-0.196	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.014	9.241	-0.237	-0.237	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.026	7.860	0.280	0.280	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.837	9.921	-12.671	-12.671	0.000	0.000	0.000	0.000
104	A	412	ARG	1	1.011	10.835	12.027	12.027	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.094	11.671	-0.474	-0.474	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.069	10.991	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.050	8.072	-0.806	-0.806	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.862	8.037	11.771	11.771	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.040	10.002	0.399	0.399	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.054	3.924	-0.922	-0.628	0.001	-0.035	-0.261	0.000
111	A	419	GLU	-1	-0.848	4.559	-28.738	-28.538	-0.001	-0.024	-0.176	0.000
112	A	420	GLY	0	0.038	2.876	-5.177	-3.034	0.395	-1.066	-1.472	-0.013
113	A	421	MET	0	-0.078	2.220	-2.842	-1.299	6.161	-1.520	-6.184	0.005
114	A	422	VAL	0	0.002	4.144	1.229	1.357	0.002	-0.035	-0.095	0.000
115	A	423	GLU	-1	-0.916	7.345	-15.042	-15.042	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.059	2.504	-1.447	0.244	1.446	-0.687	-2.450	0.008
117	A	425	PHE	0	0.026	5.225	0.534	0.534	0.000	0.000	0.000	0.000
118	A	426	ASP	-1	-0.826	6.193	-12.735	-12.735	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.045	7.807	0.272	0.272	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.060	2.606	-0.089	0.141	1.087	-0.159	-1.158	-0.001
121	A	429	LEU	0	-0.037	6.775	0.481	0.481	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.034	9.402	0.521	0.521	0.000	0.000	0.000	0.000
123	A	431	THR	0	0.002	9.472	0.425	0.425	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.012	9.670	0.473	0.473	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.027	11.500	0.530	0.530	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.957	14.274	10.809	10.809	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.030	10.594	0.404	0.404	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.913	13.836	11.541	11.541	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.101	17.498	0.447	0.447	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.066	18.619	0.199	0.199	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.020	19.660	0.005	0.005	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.049	13.944	0.140	0.140	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.020	17.604	0.035	0.035	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.054	15.961	-0.354	-0.354	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.863	16.663	-10.889	-10.889	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.743	18.116	-10.442	-10.442	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.020	9.104	-0.421	-0.421	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.033	13.723	-0.620	-0.620	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.033	15.228	-0.240	-0.240	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.017	13.914	-0.247	-0.247	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.830	9.201	17.112	17.112	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.028	12.509	-0.828	-0.828	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.016	15.659	-0.138	-0.138	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.022	10.364	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	453	LEU	0	0.021	13.706	-0.457	-0.457	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.003	14.680	-0.152	-0.152	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.012	17.379	0.683	0.683	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.027	14.223	0.255	0.255	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.038	16.010	0.126	0.126	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.065	17.489	0.315	0.315	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.098	20.842	0.607	0.607	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.061	16.994	0.042	0.042	0.000	0.000	0.000	0.000
153	A	461	PHE	0	-0.008	19.638	-0.251	-0.251	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.004	21.382	0.522	0.522	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.029	22.711	0.442	0.442	0.000	0.000	0.000	0.000
156	A	464	SER	0	-0.003	26.523	-0.138	-0.138	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.004	28.197	0.342	0.342	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.072	30.668	-0.098	-0.098	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.015	26.001	11.612	11.612	0.000	0.000	0.000	0.000
160	A	468	SER	0	-0.023	26.672	-0.274	-0.274	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.028	27.586	-0.165	-0.165	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.919	30.288	-9.597	-9.597	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.765	24.241	-12.589	-12.589	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.880	24.261	12.086	12.086	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.890	26.807	-9.593	-9.593	0.000	0.000	0.000	0.000
166	A	474	HIS	0	0.004	25.995	0.444	0.444	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.032	21.964	0.009	0.009	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.013	24.349	-0.242	-0.242	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.886	26.236	9.436	9.436	0.000	0.000	0.000	0.000
170	A	478	VAL	0	0.003	22.534	0.275	0.275	0.000	0.000	0.000	0.000
171	A	479	LEU	0	-0.007	19.760	0.040	0.040	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.879	23.243	-9.707	-9.707	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.741	25.988	9.759	9.759	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.027	19.378	0.168	0.168	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.018	23.055	0.044	0.044	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.858	24.409	-8.930	-8.930	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.036	23.111	0.274	0.274	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.006	19.421	0.150	0.150	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.010	23.523	0.201	0.201	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.067	26.983	0.398	0.398	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.002	21.923	0.230	0.230	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.019	22.615	0.228	0.228	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.015	26.829	0.222	0.222	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.893	28.587	8.406	8.406	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.039	26.750	0.142	0.142	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.014	28.892	0.103	0.103	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.039	26.462	0.116	0.116	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.043	30.815	0.021	0.021	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.069	31.758	-0.160	-0.160	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.021	31.764	-0.117	-0.117	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.033	29.391	-0.169	-0.169	0.000	0.000	0.000	0.000
192	A	500	GLN	0	-0.006	27.792	-0.314	-0.314	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.049	26.800	-0.442	-0.442	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.056	26.798	-0.283	-0.283	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.764	20.619	9.614	9.614	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.047	22.190	-0.363	-0.363	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.014	21.901	-0.396	-0.396	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.044	21.225	-0.436	-0.436	0.000	0.000	0.000	0.000
199	A	507	LEU	0	-0.002	17.363	-0.360	-0.360	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.029	17.096	-0.561	-0.561	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.024	18.113	-0.405	-0.405	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.039	13.235	-0.297	-0.297	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.049	13.189	-0.631	-0.631	0.000	0.000	0.000	0.000
204	A	512	SER	0	-0.004	13.643	-0.701	-0.701	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.034	12.336	-0.647	-0.647	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.016	8.434	-0.485	-0.485	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.973	9.018	16.073	16.073	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.060	10.172	-1.164	-1.164	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.004	6.149	-0.507	-0.507	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.069	5.932	-1.837	-1.837	0.000	0.000	0.000	0.000
211	A	519	ASN	0	-0.009	5.681	-2.915	-2.915	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.915	6.752	15.754	15.754	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.025	2.691	-0.990	-0.368	1.170	-0.679	-1.113	0.004
214	A	522	MET	0	-0.004	2.705	-7.876	-6.979	0.648	0.139	-1.685	-0.017
215	A	523	GLU	-1	-0.951	4.816	-20.404	-20.328	-0.001	-0.006	-0.071	0.000
216	A	524	HIS	0	-0.003	2.531	-0.302	1.198	0.697	-0.652	-1.545	-0.001
217	A	525	LEU	0	0.033	2.367	-6.224	-1.598	2.897	-1.503	-6.019	0.008
218	A	526	TYR	0	0.075	5.144	-1.309	-1.186	-0.001	-0.005	-0.117	0.000
219	A	527	SER	0	-0.136	6.949	2.311	2.311	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.019	3.774	2.148	2.530	0.003	-0.053	-0.332	0.000
221	A	529	LYS	1	0.813	5.445	22.682	22.682	0.000	0.000	0.000	0.000
222	A	530	CYS	0	0.003	4.887	4.036	4.036	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.951	6.838	23.619	23.619	0.000	0.000	0.000	0.000
224	A	532	ASN	0	-0.007	9.366	-1.173	-1.173	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.014	5.112	0.159	0.159	0.000	0.000	0.000	0.000
226	A	534	VAL	0	0.008	7.750	0.315	0.315	0.000	0.000	0.000	0.000
227	A	535	PRO	0	0.017	7.004	-4.586	-4.586	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.027	4.394	-0.493	-0.361	-0.001	-0.005	-0.126	0.000
229	A	537	TYR	0	-0.006	6.609	1.532	1.532	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.832	10.346	-21.495	-21.495	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.048	5.315	0.456	0.456	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.014	8.044	0.773	0.773	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.047	10.445	1.847	1.847	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.972	12.197	-18.673	-18.673	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.098	8.355	0.334	0.334	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.957	13.338	-16.233	-16.233	0.000	0.000	0.000	0.000
238	A	2	HOH	0	-0.014	2.533	-0.611	0.345	1.084	-0.847	-1.193	0.006

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