FMO DATABASE

FMODB ID: XN32Q

Calculation Name: 3ERT-A-Xray1

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: 2018-02-16

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20180117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandCharge	OHT=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3142797.361514
FMO2-HF: Nuclear repulsion	3044297.445107
FMO2-HF: Total energy	-98499.916407
FMO2-MP2: Total energy	-98777.931499

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.
-307.637	-278.036	95.882	-48.048	-77.435	0.167

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.
-307.637	-278.036	95.882	-48.048	-77.435	-0.167

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 : 0.832 / q_NPA : 0.862

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

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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].	q_NPAFragment charge evaluated by natural population analysis(NPA) 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	0.840	0.903	30.529	9.207	9.207	0.000	0.000	0.000	0.000
2	A	310	LEU	0	0.103	0.051	25.471	0.236	0.236	0.000	0.000	0.000	0.000
3	A	311	THR	0	0.033	0.026	29.488	-0.043	-0.043	0.000	0.000	0.000	0.000
4	A	312	ALA	0	0.084	0.037	27.061	-0.250	-0.250	0.000	0.000	0.000	0.000
5	A	313	ASP	-1	-0.836	-0.930	26.001	-9.016	-9.016	0.000	0.000	0.000	0.000
6	A	314	GLN	0	0.002	-0.006	26.228	-0.228	-0.228	0.000	0.000	0.000	0.000
7	A	315	MET	0	-0.021	0.003	22.482	-0.436	-0.436	0.000	0.000	0.000	0.000
8	A	316	VAL	0	0.029	0.005	21.261	-0.446	-0.446	0.000	0.000	0.000	0.000
9	A	317	SER	0	-0.005	0.002	21.006	-0.299	-0.299	0.000	0.000	0.000	0.000
10	A	318	ALA	0	-0.003	0.007	21.498	-0.251	-0.251	0.000	0.000	0.000	0.000
11	A	319	LEU	0	-0.035	-0.026	17.381	-0.480	-0.480	0.000	0.000	0.000	0.000
12	A	320	LEU	0	-0.024	-0.018	16.697	-0.557	-0.557	0.000	0.000	0.000	0.000
13	A	321	ASP	-1	-0.921	-0.955	17.024	-11.681	-11.681	0.000	0.000	0.000	0.000
14	A	322	ALA	0	-0.106	-0.046	16.055	-0.300	-0.300	0.000	0.000	0.000	0.000
15	A	323	GLU	-1	-0.809	-0.892	11.831	-17.237	-17.237	0.000	0.000	0.000	0.000
16	A	324	PRO	0	-0.043	-0.005	8.745	0.059	0.059	0.000	0.000	0.000	0.000
17	A	325	PRO	0	-0.006	0.000	10.058	0.678	0.678	0.000	0.000	0.000	0.000
18	A	326	ILE	0	0.003	0.000	7.436	-1.530	-1.530	0.000	0.000	0.000	0.000
19	A	327	LEU	0	-0.035	-0.009	6.110	1.027	1.027	0.000	0.000	0.000	0.000
20	A	328	TYR	0	0.024	0.003	7.341	0.561	0.561	0.000	0.000	0.000	0.000
21	A	329	SER	0	0.016	0.009	7.474	-2.320	-2.320	0.000	0.000	0.000	0.000
22	A	330	GLU	-1	-0.870	-0.955	8.345	-23.137	-23.137	0.000	0.000	0.000	0.000
23	A	331	TYR	0	-0.090	-0.058	11.028	-0.294	-0.294	0.000	0.000	0.000	0.000
24	A	332	ASP	-1	-0.831	-0.902	13.771	-13.516	-13.516	0.000	0.000	0.000	0.000
25	A	333	PRO	0	-0.025	-0.017	16.185	0.171	0.171	0.000	0.000	0.000	0.000
26	A	334	THR	0	-0.073	-0.043	17.784	0.592	0.592	0.000	0.000	0.000	0.000
27	A	335	ARG	1	0.879	0.946	17.628	16.167	16.167	0.000	0.000	0.000	0.000
28	A	336	PRO	0	0.009	-0.004	19.407	-0.155	-0.155	0.000	0.000	0.000	0.000
29	A	337	PHE	0	0.044	0.015	11.811	-0.551	-0.551	0.000	0.000	0.000	0.000
30	A	338	SER	0	-0.038	-0.033	15.241	-0.566	-0.566	0.000	0.000	0.000	0.000
31	A	339	GLU	-1	-0.913	-0.942	16.195	-14.552	-14.552	0.000	0.000	0.000	0.000
32	A	340	ALA	0	-0.011	0.010	12.389	-0.795	-0.795	0.000	0.000	0.000	0.000
33	A	341	SER	0	0.039	0.026	9.108	-0.194	-0.194	0.000	0.000	0.000	0.000
34	A	342	MET	0	0.053	0.021	6.104	-1.588	-1.588	0.000	0.000	0.000	0.000
35	A	343	MET	0	0.026	0.020	2.600	-6.714	-4.812	3.133	-1.073	-3.963	0.005
36	A	344	GLY	0	0.013	0.019	4.279	-5.637	-5.464	0.000	-0.029	-0.145	0.000
37	A	345	LEU	0	-0.017	-0.018	6.914	-2.127	-2.127	0.000	0.000	0.000	0.000
38	A	346	LEU	0	-0.013	-0.010	2.264	-6.212	-2.281	3.089	-1.293	-5.728	0.007
39	A	347	THR	0	0.006	-0.006	2.226	-14.589	-7.883	2.270	-3.097	-5.878	-0.025
40	A	348	ASN	0	0.017	0.029	3.752	-5.190	-4.866	0.029	0.271	-0.623	0.001
41	A	349	LEU	0	-0.037	-0.012	2.465	0.446	2.236	0.621	-0.537	-1.874	0.002
42	A	350	ALA	0	0.008	-0.003	2.353	-2.772	-0.751	4.716	-1.880	-4.857	0.001
43	A	351	ASP	-1	-0.910	-0.959	2.554	-87.562	-83.446	1.458	-2.642	-2.931	-0.027
44	A	352	ARG	1	0.809	0.889	4.945	33.799	33.956	-0.001	-0.005	-0.151	0.000
45	A	353	GLU	-1	-0.809	-0.863	1.386	-72.898	-94.601	50.908	-23.673	-5.531	-0.139
46	A	354	LEU	0	0.013	0.015	4.707	3.698	3.863	-0.001	-0.003	-0.161	0.000
47	A	355	VAL	0	0.047	0.019	7.949	3.037	3.037	0.000	0.000	0.000	0.000
48	A	356	HIS	0	-0.028	-0.023	8.540	3.132	3.132	0.000	0.000	0.000	0.000
49	A	357	MET	0	-0.033	0.001	6.933	1.996	1.996	0.000	0.000	0.000	0.000
50	A	358	ILE	0	0.040	0.028	9.827	1.940	1.940	0.000	0.000	0.000	0.000
51	A	359	ASN	0	-0.017	-0.020	13.268	1.819	1.819	0.000	0.000	0.000	0.000
52	A	360	TRP	0	-0.022	-0.013	11.659	0.737	0.737	0.000	0.000	0.000	0.000
53	A	361	ALA	0	0.042	0.013	13.469	1.127	1.127	0.000	0.000	0.000	0.000
54	A	362	LYS	1	0.876	0.937	15.158	19.264	19.264	0.000	0.000	0.000	0.000
55	A	363	ARG	1	0.878	0.944	17.182	14.679	14.679	0.000	0.000	0.000	0.000
56	A	364	VAL	0	-0.010	0.020	15.855	0.714	0.714	0.000	0.000	0.000	0.000
57	A	365	PRO	0	-0.032	-0.044	18.748	0.127	0.127	0.000	0.000	0.000	0.000
58	A	366	GLY	0	-0.005	0.009	22.557	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	367	PHE	0	0.027	0.003	16.288	0.023	0.023	0.000	0.000	0.000	0.000
60	A	368	VAL	0	0.004	-0.012	21.105	-0.279	-0.279	0.000	0.000	0.000	0.000
61	A	369	ASP	-1	-0.933	-0.954	22.926	-11.148	-11.148	0.000	0.000	0.000	0.000
62	A	370	LEU	0	-0.061	-0.007	21.179	0.287	0.287	0.000	0.000	0.000	0.000
63	A	371	THR	0	-0.084	-0.047	22.577	-0.232	-0.232	0.000	0.000	0.000	0.000
64	A	372	LEU	0	0.048	0.023	17.341	-0.281	-0.281	0.000	0.000	0.000	0.000
65	A	373	HIS	0	0.001	-0.006	17.995	-1.195	-1.195	0.000	0.000	0.000	0.000
66	A	374	ASP	-1	-0.821	-0.927	17.631	-14.943	-14.943	0.000	0.000	0.000	0.000
67	A	375	GLN	0	-0.056	-0.028	17.210	-1.332	-1.332	0.000	0.000	0.000	0.000
68	A	376	VAL	0	0.024	0.009	12.438	-1.226	-1.226	0.000	0.000	0.000	0.000
69	A	377	HIS	0	-0.043	-0.012	13.166	-2.164	-2.164	0.000	0.000	0.000	0.000
70	A	378	LEU	0	-0.032	-0.013	14.155	-0.850	-0.850	0.000	0.000	0.000	0.000
71	A	379	LEU	0	0.028	0.008	11.245	-0.804	-0.804	0.000	0.000	0.000	0.000
72	A	380	GLU	-1	-0.925	-0.971	8.952	-29.988	-29.988	0.000	0.000	0.000	0.000
73	A	381	CYS	0	-0.106	-0.038	9.546	-1.319	-1.319	0.000	0.000	0.000	0.000
74	A	382	ALA	0	0.030	0.004	11.070	-0.293	-0.293	0.000	0.000	0.000	0.000
75	A	383	TRP	0	0.020	0.012	1.994	-7.450	-6.240	4.508	-1.486	-4.231	-0.016
76	A	384	LEU	0	0.003	0.006	2.470	-2.776	-0.382	0.854	-0.561	-2.686	0.000
77	A	385	GLU	-1	-0.881	-0.959	5.412	-17.295	-17.295	0.000	0.000	0.000	0.000
78	A	386	ILE	0	-0.029	-0.010	6.888	1.738	1.738	0.000	0.000	0.000	0.000
79	A	387	LEU	0	0.008	0.008	2.573	-2.745	0.609	3.170	-1.587	-4.937	0.007
80	A	388	MET	0	-0.047	-0.020	2.707	-0.393	2.762	1.001	-1.116	-3.040	-0.011
81	A	389	ILE	0	0.000	0.003	3.836	1.897	2.012	0.001	0.019	-0.134	0.000
82	A	390	GLY	0	0.027	0.018	5.545	1.175	1.175	0.000	0.000	0.000	0.000
83	A	391	LEU	0	-0.031	-0.004	2.568	-1.576	0.793	0.813	-0.759	-2.423	0.006
84	A	392	VAL	0	-0.016	0.008	4.581	0.683	0.777	0.000	-0.014	-0.080	0.000
85	A	393	TRP	0	0.009	0.002	7.628	0.838	0.838	0.000	0.000	0.000	0.000
86	A	394	ARG	1	0.855	0.928	2.057	12.447	13.560	3.414	-1.914	-2.613	0.027
87	A	395	SER	0	-0.046	-0.030	7.675	0.212	0.212	0.000	0.000	0.000	0.000
88	A	396	MET	0	0.037	0.030	10.364	0.440	0.440	0.000	0.000	0.000	0.000
89	A	397	GLU	-1	-0.974	-0.962	13.186	-10.913	-10.913	0.000	0.000	0.000	0.000
90	A	398	HIS	0	-0.020	-0.002	12.653	0.344	0.344	0.000	0.000	0.000	0.000
91	A	399	PRO	0	0.000	-0.013	13.005	-0.304	-0.304	0.000	0.000	0.000	0.000
92	A	400	GLY	0	-0.039	-0.015	13.176	0.108	0.108	0.000	0.000	0.000	0.000
93	A	401	LYS	1	0.913	0.952	10.624	12.048	12.048	0.000	0.000	0.000	0.000
94	A	402	LEU	0	0.014	0.017	4.131	0.009	0.159	0.000	-0.013	-0.137	0.000
95	A	403	LEU	0	0.013	-0.005	7.801	-0.330	-0.330	0.000	0.000	0.000	0.000
96	A	404	PHE	0	0.034	0.002	2.337	-2.140	-0.743	1.488	-0.461	-2.424	0.001
97	A	405	ALA	0	0.052	0.028	4.812	-2.027	-1.907	-0.001	-0.009	-0.110	0.000
98	A	406	PRO	0	0.023	0.018	7.486	0.937	0.937	0.000	0.000	0.000	0.000
99	A	407	ASN	0	-0.001	0.013	10.462	0.215	0.215	0.000	0.000	0.000	0.000
100	A	408	LEU	0	-0.015	-0.009	7.012	-0.201	-0.201	0.000	0.000	0.000	0.000
101	A	409	LEU	0	0.019	0.020	9.239	-0.251	-0.251	0.000	0.000	0.000	0.000
102	A	410	LEU	0	-0.029	-0.008	7.853	0.343	0.343	0.000	0.000	0.000	0.000
103	A	411	ASP	-1	-0.830	-0.916	9.917	-12.577	-12.577	0.000	0.000	0.000	0.000
104	A	412	ARG	1	1.001	0.984	10.821	11.994	11.994	0.000	0.000	0.000	0.000
105	A	413	ASN	0	-0.094	-0.058	11.672	-0.447	-0.447	0.000	0.000	0.000	0.000
106	A	414	GLN	0	0.063	0.031	10.991	-0.046	-0.046	0.000	0.000	0.000	0.000
107	A	415	GLY	0	0.059	0.029	8.073	-0.781	-0.781	0.000	0.000	0.000	0.000
108	A	416	LYS	1	0.873	0.937	8.036	11.696	11.696	0.000	0.000	0.000	0.000
109	A	417	CYS	0	-0.047	-0.016	10.003	0.401	0.401	0.000	0.000	0.000	0.000
110	A	418	VAL	0	-0.058	-0.009	3.925	-0.970	-0.670	0.001	-0.035	-0.267	0.000
111	A	419	GLU	-1	-0.851	-0.950	4.556	-28.402	-28.201	-0.001	-0.022	-0.179	0.000
112	A	420	GLY	0	0.036	0.004	2.870	-4.942	-2.870	0.397	-1.008	-1.461	-0.012
113	A	421	MET	0	-0.079	-0.025	2.243	-2.948	-1.373	6.108	-1.468	-6.215	0.005
114	A	422	VAL	0	0.007	0.012	4.145	1.174	1.313	0.002	-0.034	-0.107	0.000
115	A	423	GLU	-1	-0.919	-0.967	7.377	-14.958	-14.958	0.000	0.000	0.000	0.000
116	A	424	ILE	0	0.056	0.005	2.501	-1.488	0.220	1.455	-0.695	-2.469	0.008
117	A	425	PHE	0	0.022	0.031	5.215	0.478	0.478	0.000	0.000	0.000	0.000
118	A	426	ASP	-1	-0.824	-0.943	6.179	-12.685	-12.685	0.000	0.000	0.000	0.000
119	A	427	MET	0	-0.048	-0.005	7.813	0.253	0.253	0.000	0.000	0.000	0.000
120	A	428	LEU	0	0.073	0.025	2.601	-0.156	0.052	1.098	-0.150	-1.157	0.000
121	A	429	LEU	0	-0.038	-0.005	6.772	0.430	0.430	0.000	0.000	0.000	0.000
122	A	430	ALA	0	-0.035	-0.011	9.399	0.495	0.495	0.000	0.000	0.000	0.000
123	A	431	THR	0	0.002	-0.010	9.475	0.410	0.410	0.000	0.000	0.000	0.000
124	A	432	SER	0	0.013	0.006	9.674	0.463	0.463	0.000	0.000	0.000	0.000
125	A	433	SER	0	-0.036	-0.037	11.504	0.529	0.529	0.000	0.000	0.000	0.000
126	A	434	ARG	1	0.956	0.978	14.261	10.836	10.836	0.000	0.000	0.000	0.000
127	A	435	PHE	0	0.046	0.003	10.595	0.400	0.400	0.000	0.000	0.000	0.000
128	A	436	ARG	1	0.909	0.940	13.835	11.572	11.572	0.000	0.000	0.000	0.000
129	A	437	MET	0	-0.100	-0.042	17.500	0.451	0.451	0.000	0.000	0.000	0.000
130	A	438	MET	0	-0.074	-0.027	18.620	0.192	0.192	0.000	0.000	0.000	0.000
131	A	439	ASN	0	0.021	0.019	19.666	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	440	LEU	0	-0.045	-0.024	13.942	0.158	0.158	0.000	0.000	0.000	0.000
133	A	441	GLN	0	0.013	0.009	17.603	0.034	0.034	0.000	0.000	0.000	0.000
134	A	442	GLY	0	0.058	0.027	15.961	-0.370	-0.370	0.000	0.000	0.000	0.000
135	A	443	GLU	-1	-0.867	-0.945	16.663	-10.976	-10.976	0.000	0.000	0.000	0.000
136	A	444	GLU	-1	-0.749	-0.849	18.115	-10.505	-10.505	0.000	0.000	0.000	0.000
137	A	445	PHE	0	-0.023	-0.018	9.099	-0.418	-0.418	0.000	0.000	0.000	0.000
138	A	446	VAL	0	0.029	0.016	13.719	-0.628	-0.628	0.000	0.000	0.000	0.000
139	A	447	CYS	0	-0.031	-0.004	15.224	-0.215	-0.215	0.000	0.000	0.000	0.000
140	A	448	LEU	0	-0.011	-0.010	13.912	-0.237	-0.237	0.000	0.000	0.000	0.000
141	A	449	LYS	1	0.831	0.910	9.197	17.402	17.402	0.000	0.000	0.000	0.000
142	A	450	SER	0	0.039	0.009	12.505	-1.029	-1.029	0.000	0.000	0.000	0.000
143	A	451	ILE	0	-0.020	-0.004	15.654	-0.125	-0.125	0.000	0.000	0.000	0.000
144	A	452	ILE	0	-0.021	-0.007	10.356	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	453	LEU	0	0.010	0.009	13.702	-0.461	-0.461	0.000	0.000	0.000	0.000
146	A	454	LEU	0	0.013	0.005	14.675	-0.163	-0.163	0.000	0.000	0.000	0.000
147	A	455	ASN	0	-0.013	-0.029	17.377	0.679	0.679	0.000	0.000	0.000	0.000
148	A	456	SER	0	-0.024	-0.011	14.228	0.231	0.231	0.000	0.000	0.000	0.000
149	A	457	GLY	0	0.033	-0.012	16.014	0.147	0.147	0.000	0.000	0.000	0.000
150	A	458	VAL	0	0.065	0.048	17.491	0.327	0.327	0.000	0.000	0.000	0.000
151	A	459	TYR	0	-0.101	-0.066	20.866	0.597	0.597	0.000	0.000	0.000	0.000
152	A	460	THR	0	-0.068	-0.030	16.990	0.056	0.056	0.000	0.000	0.000	0.000
153	A	461	PHE	0	-0.001	0.031	19.645	-0.259	-0.259	0.000	0.000	0.000	0.000
154	A	462	LEU	0	0.015	0.005	21.398	0.478	0.478	0.000	0.000	0.000	0.000
155	A	463	SER	0	0.014	0.015	22.711	0.349	0.349	0.000	0.000	0.000	0.000
156	A	464	SER	0	0.015	-0.009	26.522	-0.120	-0.120	0.000	0.000	0.000	0.000
157	A	465	THR	0	-0.018	0.001	28.168	0.373	0.373	0.000	0.000	0.000	0.000
158	A	466	LEU	0	0.070	0.016	30.673	-0.103	-0.103	0.000	0.000	0.000	0.000
159	A	467	LYS	1	1.012	1.010	26.003	11.629	11.629	0.000	0.000	0.000	0.000
160	A	468	SER	0	-0.013	0.004	26.673	-0.275	-0.275	0.000	0.000	0.000	0.000
161	A	469	LEU	0	-0.027	-0.016	27.585	-0.164	-0.164	0.000	0.000	0.000	0.000
162	A	470	GLU	-1	-0.922	-0.963	30.287	-9.620	-9.620	0.000	0.000	0.000	0.000
163	A	471	GLU	-1	-0.772	-0.884	24.246	-12.639	-12.639	0.000	0.000	0.000	0.000
164	A	472	LYS	1	0.892	0.945	24.260	12.100	12.100	0.000	0.000	0.000	0.000
165	A	473	ASP	-1	-0.897	-0.922	26.809	-9.619	-9.619	0.000	0.000	0.000	0.000
166	A	474	HIS	0	0.004	0.002	26.004	0.423	0.423	0.000	0.000	0.000	0.000
167	A	475	ILE	0	0.042	0.019	21.966	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	476	HIS	0	0.016	-0.003	24.345	-0.250	-0.250	0.000	0.000	0.000	0.000
169	A	477	ARG	1	0.878	0.940	26.232	9.474	9.474	0.000	0.000	0.000	0.000
170	A	478	VAL	0	-0.004	0.002	22.528	0.265	0.265	0.000	0.000	0.000	0.000
171	A	479	LEU	0	0.008	-0.003	19.759	0.055	0.055	0.000	0.000	0.000	0.000
172	A	480	ASP	-1	-0.887	-0.943	23.239	-9.733	-9.733	0.000	0.000	0.000	0.000
173	A	481	LYS	1	0.785	0.889	26.078	9.768	9.768	0.000	0.000	0.000	0.000
174	A	482	ILE	0	0.009	0.013	19.374	0.150	0.150	0.000	0.000	0.000	0.000
175	A	483	THR	0	-0.014	-0.004	23.051	0.020	0.020	0.000	0.000	0.000	0.000
176	A	484	ASP	-1	-0.885	-0.942	24.406	-8.969	-8.969	0.000	0.000	0.000	0.000
177	A	485	THR	0	-0.042	-0.028	23.110	0.269	0.269	0.000	0.000	0.000	0.000
178	A	486	LEU	0	0.010	0.004	19.418	0.155	0.155	0.000	0.000	0.000	0.000
179	A	487	ILE	0	0.014	0.010	23.519	0.202	0.202	0.000	0.000	0.000	0.000
180	A	488	HIS	0	-0.049	-0.019	26.981	0.492	0.492	0.000	0.000	0.000	0.000
181	A	489	LEU	0	-0.006	-0.009	21.922	0.232	0.232	0.000	0.000	0.000	0.000
182	A	490	MET	0	-0.017	0.003	22.612	0.239	0.239	0.000	0.000	0.000	0.000
183	A	491	ALA	0	-0.022	-0.011	26.827	0.225	0.225	0.000	0.000	0.000	0.000
184	A	492	LYS	1	0.891	0.942	28.585	8.438	8.438	0.000	0.000	0.000	0.000
185	A	493	ALA	0	-0.034	0.001	26.746	0.134	0.134	0.000	0.000	0.000	0.000
186	A	494	GLY	0	-0.013	0.000	28.890	0.104	0.104	0.000	0.000	0.000	0.000
187	A	495	LEU	0	-0.037	-0.004	26.462	0.110	0.110	0.000	0.000	0.000	0.000
188	A	496	THR	0	0.025	0.002	30.814	0.056	0.056	0.000	0.000	0.000	0.000
189	A	497	LEU	0	0.073	0.012	31.758	-0.164	-0.164	0.000	0.000	0.000	0.000
190	A	498	GLN	0	-0.001	0.010	31.764	-0.106	-0.106	0.000	0.000	0.000	0.000
191	A	499	GLN	0	0.007	-0.002	29.390	-0.184	-0.184	0.000	0.000	0.000	0.000
192	A	500	GLN	0	0.002	0.000	27.789	-0.321	-0.321	0.000	0.000	0.000	0.000
193	A	501	HIS	0	0.050	0.024	26.799	-0.451	-0.451	0.000	0.000	0.000	0.000
194	A	502	GLN	0	-0.045	-0.031	26.797	-0.072	-0.072	0.000	0.000	0.000	0.000
195	A	503	ARG	1	0.758	0.853	20.643	9.671	9.671	0.000	0.000	0.000	0.000
196	A	504	LEU	0	0.048	0.026	22.192	-0.365	-0.365	0.000	0.000	0.000	0.000
197	A	505	ALA	0	0.021	0.005	21.900	-0.402	-0.402	0.000	0.000	0.000	0.000
198	A	506	GLN	0	-0.049	-0.041	21.227	-0.426	-0.426	0.000	0.000	0.000	0.000
199	A	507	LEU	0	-0.001	-0.004	17.368	-0.358	-0.358	0.000	0.000	0.000	0.000
200	A	508	LEU	0	0.034	0.015	17.096	-0.569	-0.569	0.000	0.000	0.000	0.000
201	A	509	LEU	0	-0.026	-0.005	18.112	-0.414	-0.414	0.000	0.000	0.000	0.000
202	A	510	ILE	0	-0.041	-0.017	13.235	-0.295	-0.295	0.000	0.000	0.000	0.000
203	A	511	LEU	0	0.045	0.016	13.184	-0.628	-0.628	0.000	0.000	0.000	0.000
204	A	512	SER	0	0.004	0.013	13.644	-0.686	-0.686	0.000	0.000	0.000	0.000
205	A	513	HIS	0	-0.037	-0.025	12.337	-0.628	-0.628	0.000	0.000	0.000	0.000
206	A	514	ILE	0	0.022	0.010	8.432	-0.467	-0.467	0.000	0.000	0.000	0.000
207	A	515	ARG	1	0.959	1.000	9.022	16.143	16.143	0.000	0.000	0.000	0.000
208	A	516	HIS	0	-0.052	-0.018	10.171	-1.156	-1.156	0.000	0.000	0.000	0.000
209	A	517	MET	0	0.004	-0.004	6.153	-0.468	-0.468	0.000	0.000	0.000	0.000
210	A	518	SER	0	0.059	0.024	5.928	-1.822	-1.822	0.000	0.000	0.000	0.000
211	A	519	ASN	0	0.006	-0.002	5.681	-2.934	-2.934	0.000	0.000	0.000	0.000
212	A	520	LYS	1	0.917	0.968	6.752	15.645	15.645	0.000	0.000	0.000	0.000
213	A	521	GLY	0	0.027	0.010	2.688	-0.921	-0.316	1.169	-0.661	-1.114	0.004
214	A	522	MET	0	-0.001	-0.012	2.705	-8.076	-7.152	0.638	0.098	-1.660	-0.018
215	A	523	GLU	-1	-0.952	-0.968	4.817	-20.322	-20.245	-0.001	-0.005	-0.071	0.000
216	A	524	HIS	0	-0.008	0.012	2.530	-0.299	1.192	0.692	-0.661	-1.522	-0.001
217	A	525	LEU	0	0.038	0.016	2.369	-6.262	-1.636	2.853	-1.488	-5.990	0.008
218	A	526	TYR	0	0.066	0.032	5.145	-1.365	-1.248	-0.001	-0.005	-0.111	0.000
219	A	527	SER	0	-0.129	-0.080	6.942	2.243	2.243	0.000	0.000	0.000	0.000
220	A	528	MET	0	-0.017	0.008	3.786	2.258	2.630	0.003	-0.047	-0.328	0.000
221	A	529	LYS	1	0.850	0.956	5.447	22.423	22.423	0.000	0.000	0.000	0.000
222	A	530	CYS	0	0.008	-0.005	5.138	4.217	4.217	0.000	0.000	0.000	0.000
223	A	531	LYS	1	0.885	0.937	6.833	27.787	27.787	0.000	0.000	0.000	0.000
224	A	532	ASN	0	0.009	-0.004	9.357	-1.407	-1.407	0.000	0.000	0.000	0.000
225	A	533	VAL	0	-0.020	-0.004	5.124	0.250	0.250	0.000	0.000	0.000	0.000
226	A	534	VAL	0	0.003	0.009	7.644	0.248	0.248	0.000	0.000	0.000	0.000
227	A	535	PRO	0	0.006	0.008	6.990	-4.534	-4.534	0.000	0.000	0.000	0.000
228	A	536	LEU	0	0.034	0.001	4.398	-0.622	-0.489	-0.001	-0.005	-0.127	0.000
229	A	537	TYR	0	0.006	0.019	6.607	1.529	1.529	0.000	0.000	0.000	0.000
230	A	538	ASP	-1	-0.839	-0.942	10.345	-21.646	-21.646	0.000	0.000	0.000	0.000
231	A	539	LEU	0	-0.045	-0.004	5.312	0.483	0.483	0.000	0.000	0.000	0.000
232	A	540	LEU	0	-0.016	-0.028	8.035	0.695	0.695	0.000	0.000	0.000	0.000
233	A	541	LEU	0	-0.034	-0.021	10.445	1.772	1.772	0.000	0.000	0.000	0.000
234	A	542	GLU	-1	-0.973	-0.976	12.188	-18.759	-18.759	0.000	0.000	0.000	0.000
235	A	543	MET	0	-0.094	-0.034	8.348	0.313	0.313	0.000	0.000	0.000	0.000
236	A	544	LEU	-1	-0.959	-0.970	13.332	-16.335	-16.335	0.000	0.000	0.000	0.000

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