FMO DATABASE

FMODB ID: P75KP

Calculation Name: 3OMP-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol

ligand 3-letter code: W14

PDB ID: 3OMP

Chain ID: B

ChEMBL ID: CHEMBL242

UniProt ID: Q92731

Base Structure: X-ray

Registration Date: 2017-06-23

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. 1.2017021

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	233
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3030526.143719
FMO2-HF: Nuclear repulsion	2934710.126859
FMO2-HF: Total energy	-95816.016861
FMO2-MP2: Total energy	-96084.32633

3D Structure

Snapshot

Ligand structure

W14

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.
-68.791	-38.559	40.148	-21.872	-48.511	-0.007

Interactive mode: IFIE and PIEDA for fragment #233(D:1:W14)

Summations of interaction energy for fragment #233(D:1:W14)

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.
-68.791	-38.559	40.148	-21.872	-48.511	0.007

Interaction energy analysis for fragmet #233(D:1:W14)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.026

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].	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	D	264	SER	1	0.705	0.824	25.804	0.399	0.399	0.000	0.000	0.000	0.000
2	D	265	PRO	0	0.126	0.043	25.637	-0.034	-0.034	0.000	0.000	0.000	0.000
3	D	266	GLU	-1	-0.769	-0.892	24.305	-0.561	-0.561	0.000	0.000	0.000	0.000
4	D	267	GLN	0	0.042	0.048	25.223	-0.028	-0.028	0.000	0.000	0.000	0.000
5	D	268	LEU	0	-0.015	0.011	21.510	-0.008	-0.008	0.000	0.000	0.000	0.000
6	D	269	VAL	0	-0.034	-0.012	21.046	-0.052	-0.052	0.000	0.000	0.000	0.000
7	D	270	LEU	0	0.014	0.018	20.399	-0.072	-0.072	0.000	0.000	0.000	0.000
8	D	271	THR	0	0.025	0.003	20.591	-0.047	-0.047	0.000	0.000	0.000	0.000
9	D	272	LEU	0	-0.007	-0.016	16.690	-0.047	-0.047	0.000	0.000	0.000	0.000
10	D	273	LEU	0	-0.038	-0.017	15.997	-0.127	-0.127	0.000	0.000	0.000	0.000
11	D	274	GLU	-1	-0.915	-0.970	16.319	-0.690	-0.690	0.000	0.000	0.000	0.000
12	D	275	ALA	0	0.028	0.018	15.217	0.001	0.001	0.000	0.000	0.000	0.000
13	D	276	GLU	-1	-0.746	-0.827	10.440	-2.429	-2.429	0.000	0.000	0.000	0.000
14	D	277	PRO	0	0.006	0.017	8.563	0.246	0.246	0.000	0.000	0.000	0.000
15	D	278	PRO	0	-0.029	-0.022	10.827	-0.105	-0.105	0.000	0.000	0.000	0.000
16	D	279	HIS	0	-0.030	-0.016	6.962	-0.681	-0.681	0.000	0.000	0.000	0.000
17	D	280	VAL	0	-0.005	0.006	5.133	0.684	0.684	0.000	0.000	0.000	0.000
18	D	281	LEU	0	-0.009	-0.006	6.560	-0.021	-0.021	0.000	0.000	0.000	0.000
19	D	282	ILE	0	-0.014	-0.012	6.418	0.195	0.195	0.000	0.000	0.000	0.000
20	D	283	SER	0	0.019	0.003	9.256	-0.103	-0.103	0.000	0.000	0.000	0.000
21	D	284	ARG	1	0.787	0.849	10.654	0.136	0.136	0.000	0.000	0.000	0.000
22	D	285	PRO	0	-0.017	0.000	11.088	-0.039	-0.039	0.000	0.000	0.000	0.000
23	D	286	SER	0	-0.005	0.000	14.198	-0.024	-0.024	0.000	0.000	0.000	0.000
24	D	287	ALA	0	-0.026	-0.019	16.376	-0.008	-0.008	0.000	0.000	0.000	0.000
25	D	288	PRO	0	0.013	0.009	15.604	0.012	0.012	0.000	0.000	0.000	0.000
26	D	289	PHE	0	0.022	0.024	9.667	0.081	0.081	0.000	0.000	0.000	0.000
27	D	290	THR	0	-0.016	-0.022	12.130	-0.027	-0.027	0.000	0.000	0.000	0.000
28	D	291	GLU	-1	-0.722	-0.870	9.259	1.814	1.814	0.000	0.000	0.000	0.000
29	D	292	ALA	0	0.053	0.036	9.266	0.396	0.396	0.000	0.000	0.000	0.000
30	D	293	SER	0	-0.035	-0.029	10.442	0.234	0.234	0.000	0.000	0.000	0.000
31	D	294	MET	0	0.031	0.019	6.209	-0.079	-0.079	0.000	0.000	0.000	0.000
32	D	295	MET	0	0.049	0.042	2.646	-2.603	-0.991	0.820	-0.879	-1.554	0.011
33	D	296	MET	0	0.033	0.062	6.380	0.404	0.404	0.000	0.000	0.000	0.000
34	D	297	SER	0	-0.022	-0.026	7.594	-0.304	-0.304	0.000	0.000	0.000	0.000
35	D	298	LEU	0	0.005	-0.012	2.134	-1.611	-0.321	2.053	-0.761	-2.581	0.001
36	D	299	THR	0	-0.005	-0.027	2.576	-5.050	-2.273	0.841	-1.333	-2.285	-0.018
37	D	300	LYS	1	0.824	0.905	4.689	-1.712	-1.671	-0.001	-0.008	-0.031	0.000
38	D	301	LEU	0	-0.031	-0.013	2.565	-2.457	-0.740	1.704	-0.933	-2.488	0.010
39	D	302	ALA	0	0.037	0.019	2.375	-3.624	-0.816	2.223	-1.504	-3.527	0.006
40	D	303	ASP	-1	-0.735	-0.854	3.581	-1.159	-1.136	0.091	0.302	-0.417	0.002
41	D	304	LYS	1	0.806	0.895	6.588	-0.815	-0.815	0.000	0.000	0.000	0.000
42	D	305	GLU	-1	-0.780	-0.859	1.684	-32.461	-36.868	13.526	-5.433	-3.686	-0.059
43	D	306	LEU	0	0.005	0.011	5.276	-0.150	-0.073	-0.001	-0.001	-0.076	0.000
44	D	307	VAL	0	0.002	-0.010	7.810	0.017	0.017	0.000	0.000	0.000	0.000
45	D	308	HIS	0	-0.022	-0.017	7.897	0.142	0.142	0.000	0.000	0.000	0.000
46	D	309	MET	0	-0.025	0.007	8.426	0.088	0.088	0.000	0.000	0.000	0.000
47	D	310	ILE	0	0.038	0.016	10.181	0.128	0.128	0.000	0.000	0.000	0.000
48	D	311	SER	0	-0.022	-0.025	13.192	0.119	0.119	0.000	0.000	0.000	0.000
49	D	312	TRP	0	-0.028	0.010	11.486	-0.013	-0.013	0.000	0.000	0.000	0.000
50	D	313	ALA	0	0.042	0.011	13.535	0.085	0.085	0.000	0.000	0.000	0.000
51	D	314	LYS	1	0.896	0.933	15.537	0.502	0.502	0.000	0.000	0.000	0.000
52	D	315	LYS	1	0.785	0.918	14.843	1.058	1.058	0.000	0.000	0.000	0.000
53	D	316	ILE	0	-0.018	0.006	15.579	0.026	0.026	0.000	0.000	0.000	0.000
54	D	317	PRO	0	0.001	-0.016	19.903	0.055	0.055	0.000	0.000	0.000	0.000
55	D	318	GLY	0	0.037	0.013	23.571	-0.004	-0.004	0.000	0.000	0.000	0.000
56	D	319	PHE	0	0.033	0.020	17.357	0.022	0.022	0.000	0.000	0.000	0.000
57	D	320	VAL	0	-0.019	-0.020	21.733	0.032	0.032	0.000	0.000	0.000	0.000
58	D	321	GLU	-1	-0.903	-0.942	23.785	-0.159	-0.159	0.000	0.000	0.000	0.000
59	D	322	LEU	0	-0.014	0.019	21.570	0.020	0.020	0.000	0.000	0.000	0.000
60	D	323	SER	0	0.003	-0.027	25.326	0.011	0.011	0.000	0.000	0.000	0.000
61	D	324	LEU	0	0.006	-0.013	23.262	-0.018	-0.018	0.000	0.000	0.000	0.000
62	D	325	PHE	0	0.022	0.012	22.946	0.012	0.012	0.000	0.000	0.000	0.000
63	D	326	ASP	-1	-0.785	-0.870	21.566	-0.128	-0.128	0.000	0.000	0.000	0.000
64	D	327	GLN	0	-0.091	-0.052	19.694	-0.050	-0.050	0.000	0.000	0.000	0.000
65	D	328	VAL	0	0.022	0.004	17.102	-0.059	-0.059	0.000	0.000	0.000	0.000
66	D	329	ARG	1	0.791	0.877	16.877	-0.125	-0.125	0.000	0.000	0.000	0.000
67	D	330	LEU	0	-0.004	-0.015	16.774	0.015	0.015	0.000	0.000	0.000	0.000
68	D	331	LEU	0	0.003	0.008	13.051	-0.057	-0.057	0.000	0.000	0.000	0.000
69	D	332	GLU	-1	-0.790	-0.869	12.427	0.225	0.225	0.000	0.000	0.000	0.000
70	D	333	SER	0	-0.036	-0.011	12.737	0.120	0.120	0.000	0.000	0.000	0.000
71	D	334	CYS	0	-0.018	0.017	10.845	-0.054	-0.054	0.000	0.000	0.000	0.000
72	D	335	TRP	0	0.058	0.007	5.845	-0.477	-0.477	0.000	0.000	0.000	0.000
73	D	336	MET	0	0.024	0.031	3.018	-4.393	-2.092	1.814	-1.138	-2.976	-0.002
74	D	337	GLU	-1	-0.797	-0.881	4.810	-1.966	-1.818	-0.001	-0.005	-0.142	0.000
75	D	338	VAL	0	-0.031	-0.020	6.422	-0.664	-0.664	0.000	0.000	0.000	0.000
76	D	339	LEU	0	-0.014	0.005	2.717	-3.840	-1.651	2.613	-1.182	-3.620	0.011
77	D	340	MET	0	-0.027	-0.010	2.385	-8.264	-4.476	3.740	-2.024	-5.504	-0.010
78	D	341	MET	0	-0.007	-0.002	3.281	0.969	0.879	0.013	0.290	-0.213	0.000
79	D	342	GLY	0	-0.008	0.001	5.103	0.665	0.665	0.000	0.000	0.000	0.000
80	D	343	LEU	0	0.007	0.014	2.618	-2.246	-0.335	3.032	-1.101	-3.841	0.008
81	D	344	MET	0	-0.023	0.002	4.576	1.227	1.337	0.000	-0.021	-0.089	0.000
82	D	345	TRP	0	-0.025	-0.009	7.367	0.630	0.630	0.000	0.000	0.000	0.000
83	D	346	ARG	1	0.729	0.818	2.740	8.025	9.015	0.043	-0.421	-0.612	0.000
84	D	347	SER	0	0.004	-0.006	7.670	0.452	0.452	0.000	0.000	0.000	0.000
85	D	348	ILE	0	0.007	0.017	10.305	0.234	0.234	0.000	0.000	0.000	0.000
86	D	349	ASP	-1	-0.862	-0.940	13.039	-0.800	-0.800	0.000	0.000	0.000	0.000
87	D	350	HIS	0	-0.036	-0.006	12.952	0.190	0.190	0.000	0.000	0.000	0.000
88	D	351	PRO	0	-0.010	-0.009	14.523	-0.019	-0.019	0.000	0.000	0.000	0.000
89	D	352	GLY	0	-0.003	0.003	13.216	0.077	0.077	0.000	0.000	0.000	0.000
90	D	353	LYS	1	0.821	0.894	11.241	0.442	0.442	0.000	0.000	0.000	0.000
91	D	354	LEU	0	-0.002	0.004	5.199	-0.159	-0.159	0.000	0.000	0.000	0.000
92	D	355	ILE	0	0.006	0.003	8.518	0.314	0.314	0.000	0.000	0.000	0.000
93	D	356	PHE	0	0.031	0.005	2.062	-5.015	-2.077	3.514	-1.367	-5.086	0.010
94	D	357	ALA	0	0.021	0.009	4.914	-1.487	-1.351	-0.001	-0.008	-0.128	0.000
95	D	358	PRO	0	-0.027	-0.027	7.492	0.203	0.203	0.000	0.000	0.000	0.000
96	D	359	ASP	-1	-0.864	-0.897	10.840	-0.072	-0.072	0.000	0.000	0.000	0.000
97	D	360	LEU	0	-0.009	-0.006	6.172	0.088	0.088	0.000	0.000	0.000	0.000
98	D	361	VAL	0	0.009	0.005	8.607	-0.108	-0.108	0.000	0.000	0.000	0.000
99	D	362	LEU	0	-0.021	-0.007	6.127	0.196	0.196	0.000	0.000	0.000	0.000
100	D	363	ASP	-1	-0.837	-0.925	9.789	-0.418	-0.418	0.000	0.000	0.000	0.000
101	D	364	ARG	1	0.789	0.846	10.105	0.093	0.093	0.000	0.000	0.000	0.000
102	D	365	ASP	-1	-0.784	-0.889	10.714	0.226	0.226	0.000	0.000	0.000	0.000
103	D	366	GLU	-1	-0.751	-0.832	10.706	0.170	0.170	0.000	0.000	0.000	0.000
104	D	367	GLY	0	0.040	0.018	8.532	0.143	0.143	0.000	0.000	0.000	0.000
105	D	368	LYS	1	0.822	0.885	9.167	-0.026	-0.026	0.000	0.000	0.000	0.000
106	D	369	CYS	0	-0.106	-0.020	11.162	0.062	0.062	0.000	0.000	0.000	0.000
107	D	370	VAL	0	0.009	-0.017	6.272	0.135	0.135	0.000	0.000	0.000	0.000
108	D	371	GLU	-1	-0.823	-0.892	9.531	1.507	1.507	0.000	0.000	0.000	0.000
109	D	372	GLY	0	0.044	0.017	7.449	0.407	0.407	0.000	0.000	0.000	0.000
110	D	373	ILE	0	-0.028	-0.010	2.789	-1.857	-0.348	0.430	-0.678	-1.262	0.006
111	D	374	LEU	0	-0.014	-0.008	5.390	-0.511	-0.456	-0.001	0.000	-0.054	0.000
112	D	375	GLU	-1	-0.825	-0.896	8.151	0.395	0.395	0.000	0.000	0.000	0.000
113	D	376	ILE	0	0.015	0.007	2.700	-2.841	-0.565	1.020	-1.134	-2.163	0.010
114	D	377	PHE	0	-0.008	-0.016	3.736	-1.032	-0.660	0.002	-0.035	-0.339	0.000
115	D	378	ASP	-1	-0.752	-0.834	7.153	-0.302	-0.302	0.000	0.000	0.000	0.000
116	D	379	MET	0	-0.034	-0.004	8.273	-0.114	-0.114	0.000	0.000	0.000	0.000
117	D	380	LEU	0	0.040	0.024	2.944	-0.780	-0.141	0.075	-0.132	-0.582	-0.001
118	D	381	LEU	0	0.022	0.028	7.412	0.013	0.013	0.000	0.000	0.000	0.000
119	D	382	ALA	0	-0.002	0.016	10.450	0.047	0.047	0.000	0.000	0.000	0.000
120	D	383	THR	0	-0.017	-0.029	9.770	0.093	0.093	0.000	0.000	0.000	0.000
121	D	384	THR	0	-0.023	-0.030	9.209	-0.073	-0.073	0.000	0.000	0.000	0.000
122	D	385	SER	0	-0.060	-0.040	11.687	0.096	0.096	0.000	0.000	0.000	0.000
123	D	386	ARG	1	0.824	0.911	14.670	0.514	0.514	0.000	0.000	0.000	0.000
124	D	387	PHE	0	0.051	0.002	10.287	0.075	0.075	0.000	0.000	0.000	0.000
125	D	388	ARG	1	0.850	0.925	14.088	0.839	0.839	0.000	0.000	0.000	0.000
126	D	389	GLU	-1	-0.873	-0.922	17.044	-0.377	-0.377	0.000	0.000	0.000	0.000
127	D	390	LEU	0	-0.022	-0.021	17.461	0.052	0.052	0.000	0.000	0.000	0.000
128	D	391	LYS	1	0.860	0.936	19.408	0.509	0.509	0.000	0.000	0.000	0.000
129	D	392	LEU	0	-0.028	0.006	13.519	0.024	0.024	0.000	0.000	0.000	0.000
130	D	393	GLN	0	-0.012	-0.023	17.097	-0.049	-0.049	0.000	0.000	0.000	0.000
131	D	394	HIS	0	0.030	0.016	13.521	0.036	0.036	0.000	0.000	0.000	0.000
132	D	395	LYS	1	0.852	0.904	16.045	0.589	0.589	0.000	0.000	0.000	0.000
133	D	396	GLU	-1	-0.773	-0.870	17.589	-0.674	-0.674	0.000	0.000	0.000	0.000
134	D	397	TYR	0	0.004	-0.020	8.878	-0.135	-0.135	0.000	0.000	0.000	0.000
135	D	398	LEU	0	0.006	0.023	13.201	-0.096	-0.096	0.000	0.000	0.000	0.000
136	D	399	CYS	0	-0.043	-0.013	14.570	0.021	0.021	0.000	0.000	0.000	0.000
137	D	400	VAL	0	0.018	0.002	12.873	0.053	0.053	0.000	0.000	0.000	0.000
138	D	401	LYS	1	0.820	0.897	8.125	2.767	2.767	0.000	0.000	0.000	0.000
139	D	402	ALA	0	0.013	0.013	12.262	0.040	0.040	0.000	0.000	0.000	0.000
140	D	403	MET	0	-0.034	-0.026	15.263	0.099	0.099	0.000	0.000	0.000	0.000
141	D	404	ILE	0	-0.018	-0.012	10.119	0.079	0.079	0.000	0.000	0.000	0.000
142	D	405	LEU	0	-0.009	-0.002	13.453	0.103	0.103	0.000	0.000	0.000	0.000
143	D	406	LEU	0	-0.001	0.004	14.339	0.130	0.130	0.000	0.000	0.000	0.000
144	D	407	ASN	0	-0.034	0.005	15.810	0.135	0.135	0.000	0.000	0.000	0.000
145	D	408	SER	0	0.008	-0.004	15.974	0.029	0.029	0.000	0.000	0.000	0.000
146	D	409	SER	0	-0.018	-0.017	16.797	0.016	0.016	0.000	0.000	0.000	0.000
147	D	410	MET	0	-0.012	0.014	18.685	0.043	0.043	0.000	0.000	0.000	0.000
148	D	411	TYR	0	-0.038	-0.040	18.054	0.010	0.010	0.000	0.000	0.000	0.000
149	D	412	PRO	0	0.007	-0.007	22.131	-0.005	-0.005	0.000	0.000	0.000	0.000
150	D	413	LEU	0	0.043	0.028	23.749	0.025	0.025	0.000	0.000	0.000	0.000
151	D	414	VAL	0	-0.021	-0.003	27.007	-0.019	-0.019	0.000	0.000	0.000	0.000
152	D	415	THR	0	0.009	0.002	28.208	0.008	0.008	0.000	0.000	0.000	0.000
153	D	416	ALA	0	0.010	-0.002	31.516	-0.006	-0.006	0.000	0.000	0.000	0.000
154	D	417	THR	0	-0.047	-0.033	30.860	-0.011	-0.011	0.000	0.000	0.000	0.000
155	D	418	GLN	0	0.028	0.028	30.360	-0.006	-0.006	0.000	0.000	0.000	0.000
156	D	419	ASP	-1	-0.758	-0.858	30.156	-0.120	-0.120	0.000	0.000	0.000	0.000
157	D	420	ALA	0	0.021	0.007	30.312	-0.011	-0.011	0.000	0.000	0.000	0.000
158	D	421	ASP	-1	-0.787	-0.868	31.262	-0.129	-0.129	0.000	0.000	0.000	0.000
159	D	422	SER	0	-0.045	-0.039	26.726	-0.027	-0.027	0.000	0.000	0.000	0.000
160	D	423	SER	0	-0.023	0.005	26.617	-0.023	-0.023	0.000	0.000	0.000	0.000
161	D	424	ARG	1	0.822	0.864	27.273	0.095	0.095	0.000	0.000	0.000	0.000
162	D	425	LYS	1	0.799	0.895	27.414	0.149	0.149	0.000	0.000	0.000	0.000
163	D	426	LEU	0	0.041	0.026	20.755	-0.033	-0.033	0.000	0.000	0.000	0.000
164	D	427	ALA	0	0.001	0.001	23.920	-0.035	-0.035	0.000	0.000	0.000	0.000
165	D	428	HIS	0	-0.026	-0.012	26.002	-0.015	-0.015	0.000	0.000	0.000	0.000
166	D	429	LEU	0	0.010	0.001	21.389	-0.021	-0.021	0.000	0.000	0.000	0.000
167	D	430	LEU	0	0.013	0.015	19.734	-0.047	-0.047	0.000	0.000	0.000	0.000
168	D	431	ASN	0	0.008	0.016	22.485	-0.036	-0.036	0.000	0.000	0.000	0.000
169	D	432	ALA	0	-0.004	0.005	24.830	-0.018	-0.018	0.000	0.000	0.000	0.000
170	D	433	VAL	0	0.015	-0.022	18.490	-0.019	-0.019	0.000	0.000	0.000	0.000
171	D	434	THR	0	0.000	-0.011	21.588	-0.042	-0.042	0.000	0.000	0.000	0.000
172	D	435	ASP	-1	-0.822	-0.902	23.137	-0.355	-0.355	0.000	0.000	0.000	0.000
173	D	436	ALA	0	-0.053	-0.019	21.612	0.002	0.002	0.000	0.000	0.000	0.000
174	D	437	LEU	0	0.037	0.012	18.474	-0.013	-0.013	0.000	0.000	0.000	0.000
175	D	438	VAL	0	0.029	0.009	21.674	0.009	0.009	0.000	0.000	0.000	0.000
176	D	439	TRP	0	0.051	0.020	25.101	0.015	0.015	0.000	0.000	0.000	0.000
177	D	440	VAL	0	-0.027	-0.006	21.158	0.020	0.020	0.000	0.000	0.000	0.000
178	D	441	ILE	0	0.010	0.000	21.604	0.017	0.017	0.000	0.000	0.000	0.000
179	D	442	ALA	0	0.008	0.017	24.754	0.017	0.017	0.000	0.000	0.000	0.000
180	D	443	LYS	1	0.811	0.911	26.307	0.464	0.464	0.000	0.000	0.000	0.000
181	D	444	SER	0	-0.029	-0.011	23.468	-0.006	-0.006	0.000	0.000	0.000	0.000
182	D	445	GLY	0	0.011	-0.002	25.021	-0.014	-0.014	0.000	0.000	0.000	0.000
183	D	446	ILE	0	-0.042	-0.009	24.978	0.018	0.018	0.000	0.000	0.000	0.000
184	D	447	SER	0	0.047	0.024	28.781	-0.004	-0.004	0.000	0.000	0.000	0.000
185	D	448	SER	0	0.055	0.007	30.492	-0.004	-0.004	0.000	0.000	0.000	0.000
186	D	449	GLN	0	0.038	0.026	30.662	-0.001	-0.001	0.000	0.000	0.000	0.000
187	D	450	GLN	0	0.017	-0.005	27.951	-0.019	-0.019	0.000	0.000	0.000	0.000
188	D	451	GLN	0	-0.034	-0.003	26.303	-0.014	-0.014	0.000	0.000	0.000	0.000
189	D	452	SER	0	0.021	0.004	25.858	-0.021	-0.021	0.000	0.000	0.000	0.000
190	D	453	MET	0	-0.007	0.009	25.269	-0.008	-0.008	0.000	0.000	0.000	0.000
191	D	454	ARG	1	0.817	0.899	20.338	0.572	0.572	0.000	0.000	0.000	0.000
192	D	455	LEU	0	0.013	0.008	21.503	-0.041	-0.041	0.000	0.000	0.000	0.000
193	D	456	ALA	0	0.026	0.012	22.034	-0.018	-0.018	0.000	0.000	0.000	0.000
194	D	457	ASN	0	-0.024	-0.027	19.938	-0.007	-0.007	0.000	0.000	0.000	0.000
195	D	458	LEU	0	0.011	0.004	16.413	-0.040	-0.040	0.000	0.000	0.000	0.000
196	D	459	LEU	0	-0.002	-0.003	17.200	-0.042	-0.042	0.000	0.000	0.000	0.000
197	D	460	MET	0	-0.029	-0.010	18.719	0.021	0.021	0.000	0.000	0.000	0.000
198	D	461	LEU	0	0.003	0.003	14.110	0.018	0.018	0.000	0.000	0.000	0.000
199	D	462	LEU	0	0.005	0.011	13.587	-0.116	-0.116	0.000	0.000	0.000	0.000
200	D	463	SER	0	-0.019	-0.018	13.765	0.014	0.014	0.000	0.000	0.000	0.000
201	D	464	HIS	0	-0.020	-0.003	11.861	0.063	0.063	0.000	0.000	0.000	0.000
202	D	465	VAL	0	-0.004	0.001	7.729	-0.056	-0.056	0.000	0.000	0.000	0.000
203	D	466	ARG	1	0.830	0.886	8.839	0.416	0.416	0.000	0.000	0.000	0.000
204	D	467	HIS	0	-0.045	-0.020	10.321	0.267	0.267	0.000	0.000	0.000	0.000
205	D	468	ALA	0	0.045	0.013	6.351	0.227	0.227	0.000	0.000	0.000	0.000
206	D	469	SER	0	0.026	0.000	5.474	0.388	0.423	-0.001	-0.003	-0.031	0.000
207	D	470	ASN	0	0.008	-0.002	6.095	0.569	0.569	0.000	0.000	0.000	0.000
208	D	471	LYS	1	0.821	0.899	6.393	-0.445	-0.445	0.000	0.000	0.000	0.000
209	D	472	GLY	0	0.014	-0.001	2.673	-0.115	0.711	0.790	-0.824	-0.793	0.005
210	D	473	MET	0	-0.027	-0.006	3.372	1.349	1.394	0.020	0.365	-0.429	0.001
211	D	474	GLU	-1	-0.857	-0.927	6.434	1.156	1.156	0.000	0.000	0.000	0.000
212	D	475	HIS	0	-0.039	-0.022	2.991	-0.299	1.258	0.761	-0.762	-1.556	0.002
213	D	476	LEU	0	0.017	0.004	2.507	-2.928	-0.488	1.028	-1.120	-2.347	0.014
214	D	477	LEU	0	0.039	0.022	4.251	-0.741	-0.622	0.001	-0.022	-0.099	0.000
215	D	478	ASN	0	-0.043	-0.031	7.521	-0.478	-0.478	0.000	0.000	0.000	0.000
216	D	479	MET	0	-0.067	-0.021	5.405	-0.408	-0.408	0.000	0.000	0.000	0.000
217	D	480	LYS	1	0.824	0.917	7.890	-1.882	-1.882	0.000	0.000	0.000	0.000
218	D	481	CYS	0	-0.079	-0.036	9.913	-0.417	-0.417	0.000	0.000	0.000	0.000
219	D	482	LYS	1	0.808	0.882	9.996	-1.951	-1.951	0.000	0.000	0.000	0.000
220	D	483	ASN	0	-0.074	-0.033	12.313	-0.266	-0.266	0.000	0.000	0.000	0.000
221	D	484	VAL	0	-0.021	0.001	11.134	-0.056	-0.056	0.000	0.000	0.000	0.000
222	D	485	VAL	0	-0.025	-0.014	6.728	-0.036	-0.036	0.000	0.000	0.000	0.000
223	D	486	PRO	0	-0.029	-0.003	9.893	-0.008	-0.008	0.000	0.000	0.000	0.000
224	D	487	VAL	0	0.011	0.001	7.026	0.159	0.159	0.000	0.000	0.000	0.000
225	D	488	TYR	0	0.007	-0.005	9.042	-0.449	-0.449	0.000	0.000	0.000	0.000
226	D	489	ASP	-1	-0.856	-0.932	11.009	0.539	0.539	0.000	0.000	0.000	0.000
227	D	490	LEU	0	0.014	0.015	11.848	-0.078	-0.078	0.000	0.000	0.000	0.000
228	D	491	LEU	0	-0.021	-0.024	5.524	0.129	0.129	0.000	0.000	0.000	0.000
229	D	492	LEU	0	-0.026	-0.015	9.961	0.274	0.274	0.000	0.000	0.000	0.000
230	D	493	GLU	-1	-0.967	-0.983	12.125	0.466	0.466	0.000	0.000	0.000	0.000
231	D	494	MET	0	-0.077	-0.030	10.496	-0.147	-0.147	0.000	0.000	0.000	0.000
232	D	495	LEU	-1	-0.855	-0.921	6.571	1.898	1.898	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #233(D:1:W14)