FMO DATABASE

FMODB ID: PG41X

Calculation Name: 1U3S-A-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 3-(6-hydroxy-naphthalen-2-yl)-benzo[d]isooxazol-6-ol

ligand 3-letter code: 797

PDB ID: 1U3S

Chain ID: A

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	235
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3088959.170885
FMO2-HF: Nuclear repulsion	2992479.596479
FMO2-HF: Total energy	-96479.574407
FMO2-MP2: Total energy	-96750.373633

3D Structure

Snapshot

Ligand structure

797

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.
-98.672	-71.737	74.584	-28.559	-72.963	0.021

Interactive mode: IFIE and PIEDA for fragment #235(B:201:797)

Summations of interaction energy for fragment #235(B:201:797)

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.
-98.672	-71.737	74.584	-28.559	-72.963	-0.021

Interaction energy analysis for fragmet #235(B:201:797)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.065

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	B	264	SER	1	0.752	0.847	28.251	-0.116	-0.116	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.078	0.044	25.934	-0.015	-0.015	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.746	-0.848	24.792	0.110	0.110	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.019	0.002	24.315	-0.005	-0.005	0.000	0.000	0.000	0.000
5	B	268	LEU	0	0.003	0.025	21.250	-0.022	-0.022	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.017	-0.017	19.976	-0.007	-0.007	0.000	0.000	0.000	0.000
7	B	270	LEU	0	-0.007	-0.004	19.505	-0.013	-0.013	0.000	0.000	0.000	0.000
8	B	271	THR	0	0.014	0.005	19.973	-0.032	-0.032	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.020	-0.007	16.380	-0.030	-0.030	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.012	-0.010	15.361	-0.024	-0.024	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.920	-0.961	15.631	-0.246	-0.246	0.000	0.000	0.000	0.000
12	B	275	ALA	0	-0.002	0.012	14.533	-0.080	-0.080	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.735	-0.816	10.578	-0.320	-0.320	0.000	0.000	0.000	0.000
14	B	277	PRO	0	0.026	0.022	6.983	-0.037	-0.037	0.000	0.000	0.000	0.000
15	B	278	PRO	0	-0.025	-0.008	9.580	0.190	0.190	0.000	0.000	0.000	0.000
16	B	279	HIS	0	-0.072	-0.065	6.796	-0.231	-0.231	0.000	0.000	0.000	0.000
17	B	280	VAL	0	0.011	0.033	5.548	0.364	0.364	0.000	0.000	0.000	0.000
18	B	281	LEU	0	0.031	0.021	6.312	-0.115	-0.115	0.000	0.000	0.000	0.000
19	B	282	ILE	0	0.010	0.010	6.006	-0.238	-0.238	0.000	0.000	0.000	0.000
20	B	283	SER	0	-0.077	-0.039	8.385	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.825	0.914	11.362	0.093	0.093	0.000	0.000	0.000	0.000
22	B	285	PRO	0	0.016	0.001	13.365	0.035	0.035	0.000	0.000	0.000	0.000
23	B	286	SER	0	-0.029	-0.021	13.386	0.033	0.033	0.000	0.000	0.000	0.000
24	B	287	ALA	0	-0.026	-0.006	14.629	0.023	0.023	0.000	0.000	0.000	0.000
25	B	288	PRO	0	0.046	0.027	14.622	0.020	0.020	0.000	0.000	0.000	0.000
26	B	289	PHE	0	-0.042	-0.026	10.336	-0.093	-0.093	0.000	0.000	0.000	0.000
27	B	290	THR	0	-0.024	-0.013	12.101	0.003	0.003	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.769	-0.867	9.905	-0.335	-0.335	0.000	0.000	0.000	0.000
29	B	292	ALA	0	0.042	0.005	8.476	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	293	SER	0	-0.038	-0.028	8.821	-0.106	-0.106	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.032	0.029	6.408	0.030	0.030	0.000	0.000	0.000	0.000
32	B	295	MET	0	-0.007	0.013	3.384	-2.607	-0.378	0.494	-0.771	-1.953	0.008
33	B	296	MET	0	0.003	0.027	4.787	-1.182	-1.006	-0.001	-0.006	-0.169	0.000
34	B	297	SER	0	-0.025	-0.044	7.599	-0.426	-0.426	0.000	0.000	0.000	0.000
35	B	298	LEU	0	0.002	-0.007	2.307	-4.625	-0.880	1.834	-1.280	-4.299	0.010
36	B	299	THR	0	-0.021	-0.028	2.726	-6.009	-3.924	0.440	-0.988	-1.537	-0.013
37	B	300	LYS	1	0.877	0.939	5.169	1.180	1.303	-0.001	-0.006	-0.117	0.000
38	B	301	LEU	0	-0.080	-0.027	2.116	-1.469	-0.154	4.580	-1.545	-4.350	0.009
39	B	302	ALA	0	0.021	0.006	2.154	-2.372	-0.966	1.598	-1.077	-1.925	0.001
40	B	303	ASP	-1	-0.842	-0.914	3.499	-0.775	-0.660	0.042	0.068	-0.226	0.000
41	B	304	LYS	1	0.847	0.909	6.669	2.407	2.407	0.000	0.000	0.000	0.000
42	B	305	GLU	-1	-0.797	-0.887	1.648	-25.824	-32.617	15.167	-5.161	-3.214	-0.057
43	B	306	LEU	0	0.047	0.030	5.811	0.960	0.960	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.019	0.024	8.125	0.481	0.481	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.008	-0.012	8.357	0.445	0.445	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.040	0.022	6.532	0.432	0.432	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.030	0.004	9.544	0.328	0.328	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.049	-0.040	12.576	0.185	0.185	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.052	-0.032	10.758	0.189	0.189	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.031	0.002	12.880	0.114	0.114	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.829	0.918	15.201	0.324	0.324	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.827	0.925	13.849	0.540	0.540	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.037	-0.002	15.666	0.041	0.041	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.010	-0.008	19.701	0.011	0.011	0.000	0.000	0.000	0.000
55	B	318	GLY	0	-0.027	-0.027	22.901	0.027	0.027	0.000	0.000	0.000	0.000
56	B	319	PHE	0	0.018	-0.014	17.619	0.023	0.023	0.000	0.000	0.000	0.000
57	B	320	VAL	0	-0.004	0.003	21.057	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-0.849	-0.910	22.988	-0.052	-0.052	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.060	-0.016	21.626	0.020	0.020	0.000	0.000	0.000	0.000
60	B	323	SER	0	-0.026	-0.044	25.284	-0.030	-0.030	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.026	0.012	24.324	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	325	PHE	0	0.068	0.028	22.187	-0.008	-0.008	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.746	-0.836	22.165	0.078	0.078	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.079	-0.048	20.142	-0.027	-0.027	0.000	0.000	0.000	0.000
65	B	328	VAL	0	-0.001	0.011	17.678	-0.066	-0.066	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.887	0.940	17.260	-0.095	-0.095	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.061	-0.025	17.576	0.076	0.076	0.000	0.000	0.000	0.000
68	B	331	LEU	0	0.015	0.014	12.227	0.096	0.096	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.880	-0.957	13.107	0.068	0.068	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.097	-0.057	13.475	0.164	0.164	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.077	-0.022	11.777	0.065	0.065	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.087	0.022	5.312	0.545	0.545	0.000	0.000	0.000	0.000
73	B	336	MET	0	0.004	0.016	3.269	-1.590	1.131	2.358	-0.748	-4.331	0.006
74	B	337	GLU	-1	-0.755	-0.868	5.014	2.733	2.986	-0.001	-0.003	-0.249	0.000
75	B	338	VAL	0	-0.027	-0.017	6.548	0.027	0.027	0.000	0.000	0.000	0.000
76	B	339	LEU	0	-0.006	0.012	2.616	-4.739	-2.360	5.989	-1.792	-6.576	0.017
77	B	340	MET	0	-0.037	-0.002	2.213	-4.752	-2.356	8.311	-2.526	-8.182	-0.005
78	B	341	MET	0	-0.032	-0.011	3.275	0.096	-0.208	0.024	0.566	-0.286	0.000
79	B	342	GLY	0	0.002	0.006	4.609	-0.498	-0.404	-0.001	-0.013	-0.080	0.000
80	B	343	LEU	0	0.016	0.017	2.269	-2.500	-1.309	3.554	-1.166	-3.579	0.005
81	B	344	MET	0	-0.040	-0.012	3.942	-0.811	-0.517	0.004	-0.074	-0.225	0.000
82	B	345	TRP	0	0.009	0.006	7.046	-0.235	-0.235	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.755	0.842	2.407	1.868	2.982	0.618	-0.617	-1.114	0.004
84	B	347	SER	0	0.011	-0.001	7.075	-0.045	-0.045	0.000	0.000	0.000	0.000
85	B	348	ILE	0	0.006	0.024	9.658	-0.024	-0.024	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.870	-0.942	12.516	0.652	0.652	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.021	-0.009	12.055	-0.032	-0.032	0.000	0.000	0.000	0.000
88	B	351	PRO	0	-0.018	-0.008	12.760	0.216	0.216	0.000	0.000	0.000	0.000
89	B	352	GLY	0	0.007	-0.005	13.959	-0.077	-0.077	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.838	0.926	11.819	-0.948	-0.948	0.000	0.000	0.000	0.000
91	B	354	LEU	0	-0.015	0.009	5.593	0.113	0.113	0.000	0.000	0.000	0.000
92	B	355	ILE	0	-0.014	-0.008	7.839	-0.157	-0.157	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.023	0.011	2.729	-5.776	-2.209	4.220	-1.432	-6.356	0.020
94	B	357	ALA	0	0.062	0.026	4.231	-1.053	-0.831	0.001	-0.038	-0.185	0.000
95	B	358	PRO	0	0.015	0.002	6.815	0.263	0.263	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.740	-0.865	9.446	-0.894	-0.894	0.000	0.000	0.000	0.000
97	B	360	LEU	0	-0.047	-0.021	4.993	-0.162	-0.162	0.000	0.000	0.000	0.000
98	B	361	VAL	0	0.010	0.014	8.135	0.685	0.685	0.000	0.000	0.000	0.000
99	B	362	LEU	0	0.007	0.003	7.904	-0.164	-0.164	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.818	-0.918	10.752	1.307	1.307	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.797	0.857	11.528	-1.193	-1.193	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.821	-0.887	12.015	0.873	0.873	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.765	-0.888	12.773	0.416	0.416	0.000	0.000	0.000	0.000
104	B	367	GLY	0	0.017	0.001	9.283	-0.090	-0.090	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.816	0.891	9.298	-0.741	-0.741	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.090	-0.028	10.757	-0.205	-0.205	0.000	0.000	0.000	0.000
107	B	370	VAL	0	0.025	0.006	5.116	-0.143	-0.143	0.000	0.000	0.000	0.000
108	B	371	GLU	-1	-0.775	-0.871	6.763	-1.984	-1.984	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.036	0.016	6.136	-0.990	-0.990	0.000	0.000	0.000	0.000
110	B	373	ILE	0	0.008	0.024	2.708	-1.511	0.227	1.098	-0.710	-2.125	0.006
111	B	374	LEU	0	-0.011	-0.007	5.964	1.363	1.363	0.000	0.000	0.000	0.000
112	B	375	GLU	-1	-0.839	-0.907	7.390	0.902	0.902	0.000	0.000	0.000	0.000
113	B	376	ILE	0	0.042	0.007	2.659	-2.296	-0.246	0.779	-0.569	-2.259	0.003
114	B	377	PHE	0	0.025	0.001	4.710	-0.041	0.593	0.000	-0.037	-0.597	0.000
115	B	378	ASP	-1	-0.777	-0.881	7.239	1.270	1.270	0.000	0.000	0.000	0.000
116	B	379	MET	0	-0.034	-0.008	7.000	-0.254	-0.254	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.037	0.030	2.408	-1.927	-0.648	0.528	-0.387	-1.419	0.000
118	B	381	LEU	0	0.003	0.031	6.863	-0.650	-0.650	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.019	0.013	10.134	-0.356	-0.356	0.000	0.000	0.000	0.000
120	B	383	THR	0	-0.016	-0.024	8.649	-0.346	-0.346	0.000	0.000	0.000	0.000
121	B	384	THR	0	-0.006	-0.038	8.200	-0.223	-0.223	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.065	-0.057	10.292	-0.305	-0.305	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.787	0.879	13.594	-0.994	-0.994	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.061	0.012	10.150	-0.191	-0.191	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.843	0.935	12.012	-1.411	-1.411	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.845	-0.899	15.952	0.647	0.647	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.001	0.006	16.772	-0.093	-0.093	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.833	0.917	17.247	-0.669	-0.669	0.000	0.000	0.000	0.000
129	B	392	LEU	0	0.016	0.029	12.178	-0.081	-0.081	0.000	0.000	0.000	0.000
130	B	393	GLN	0	-0.009	-0.020	15.691	-0.046	-0.046	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.027	0.013	12.747	-0.019	-0.019	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.855	0.896	15.968	-0.147	-0.147	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.749	-0.830	17.131	0.494	0.494	0.000	0.000	0.000	0.000
134	B	397	TYR	0	-0.044	-0.057	8.758	0.056	0.056	0.000	0.000	0.000	0.000
135	B	398	LEU	0	-0.004	0.013	13.152	0.046	0.046	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.028	-0.008	14.986	-0.032	-0.032	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.030	-0.003	13.006	0.000	0.000	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.851	0.928	8.559	0.105	0.105	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.028	0.022	12.466	-0.022	-0.022	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.049	-0.035	15.796	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.032	-0.014	9.880	-0.023	-0.023	0.000	0.000	0.000	0.000
142	B	405	LEU	0	0.016	0.003	13.549	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	406	LEU	0	0.014	0.019	14.773	-0.060	-0.060	0.000	0.000	0.000	0.000
144	B	407	ASN	0	-0.040	-0.016	17.412	-0.073	-0.073	0.000	0.000	0.000	0.000
145	B	408	SER	0	0.007	-0.003	16.122	0.066	0.066	0.000	0.000	0.000	0.000
146	B	409	SER	0	0.042	0.042	17.915	-0.021	-0.021	0.000	0.000	0.000	0.000
147	B	410	MET	0	0.007	-0.004	18.178	-0.010	-0.010	0.000	0.000	0.000	0.000
148	B	411	TYR	0	0.029	0.014	21.400	-0.046	-0.046	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.079	0.031	24.882	-0.026	-0.026	0.000	0.000	0.000	0.000
150	B	413	LEU	0	0.017	0.029	27.281	-0.014	-0.014	0.000	0.000	0.000	0.000
151	B	414	VAL	0	0.060	0.048	26.148	-0.020	-0.020	0.000	0.000	0.000	0.000
152	B	415	THR	0	-0.044	-0.039	28.878	-0.014	-0.014	0.000	0.000	0.000	0.000
153	B	416	ALA	0	-0.034	-0.027	31.553	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	417	THR	0	-0.057	-0.024	30.282	-0.009	-0.009	0.000	0.000	0.000	0.000
155	B	418	GLN	0	-0.016	-0.015	27.738	-0.024	-0.024	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.767	-0.887	29.830	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	420	ALA	0	0.014	0.019	31.082	0.014	0.014	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.839	-0.925	32.343	0.052	0.052	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.009	-0.020	26.138	0.005	0.005	0.000	0.000	0.000	0.000
160	B	423	SER	0	-0.005	0.000	27.266	0.021	0.021	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.834	0.917	28.011	-0.040	-0.040	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.809	0.900	27.275	0.000	0.000	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.042	0.024	21.110	0.002	0.002	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.006	0.006	24.084	0.025	0.025	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.016	-0.010	26.266	0.025	0.025	0.000	0.000	0.000	0.000
166	B	429	LEU	0	0.014	0.017	20.637	0.013	0.013	0.000	0.000	0.000	0.000
167	B	430	LEU	0	0.019	0.015	19.958	0.015	0.015	0.000	0.000	0.000	0.000
168	B	431	ASN	0	-0.001	0.007	22.707	0.035	0.035	0.000	0.000	0.000	0.000
169	B	432	ALA	0	-0.012	-0.010	24.993	0.007	0.007	0.000	0.000	0.000	0.000
170	B	433	VAL	0	0.017	-0.001	18.801	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	434	THR	0	-0.021	-0.008	21.839	0.042	0.042	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.813	-0.907	23.682	0.157	0.157	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.001	-0.002	22.381	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	437	LEU	0	0.013	0.006	18.888	0.002	0.002	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.013	0.004	22.073	0.010	0.010	0.000	0.000	0.000	0.000
176	B	439	TRP	0	-0.003	0.000	25.396	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.012	-0.014	20.745	-0.011	-0.011	0.000	0.000	0.000	0.000
178	B	441	ILE	0	-0.006	0.012	21.500	0.001	0.001	0.000	0.000	0.000	0.000
179	B	442	ALA	0	0.003	0.020	24.566	-0.005	-0.005	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.834	0.910	26.372	-0.197	-0.197	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.033	-0.023	24.823	-0.010	-0.010	0.000	0.000	0.000	0.000
182	B	445	GLY	0	-0.005	0.001	26.773	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.027	0.003	25.944	-0.007	-0.007	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.046	0.014	30.080	-0.009	-0.009	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.071	0.025	30.931	0.024	0.024	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.024	0.015	30.088	0.023	0.023	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.061	0.020	27.033	0.017	0.017	0.000	0.000	0.000	0.000
188	B	451	GLN	0	-0.036	-0.017	26.483	0.027	0.027	0.000	0.000	0.000	0.000
189	B	452	SER	0	0.022	0.006	25.915	0.022	0.022	0.000	0.000	0.000	0.000
190	B	453	MET	0	-0.005	0.009	25.002	0.041	0.041	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.743	0.833	19.772	-0.460	-0.460	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.034	0.013	21.222	0.051	0.051	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.029	0.011	21.341	0.043	0.043	0.000	0.000	0.000	0.000
194	B	457	ASN	0	-0.032	-0.034	19.593	0.086	0.086	0.000	0.000	0.000	0.000
195	B	458	LEU	0	0.014	0.007	16.244	0.092	0.092	0.000	0.000	0.000	0.000
196	B	459	LEU	0	-0.012	-0.006	16.608	0.066	0.066	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.025	-0.013	17.930	0.043	0.043	0.000	0.000	0.000	0.000
198	B	461	LEU	0	0.006	0.008	12.817	0.072	0.072	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.001	0.012	12.950	0.209	0.209	0.000	0.000	0.000	0.000
200	B	463	SER	0	-0.028	-0.022	13.159	0.112	0.112	0.000	0.000	0.000	0.000
201	B	464	HIS	0	-0.006	-0.003	11.508	0.102	0.102	0.000	0.000	0.000	0.000
202	B	465	VAL	0	0.008	0.009	7.261	0.452	0.452	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.822	0.881	8.498	-0.540	-0.540	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.040	-0.019	10.243	-0.154	-0.154	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.008	-0.002	5.776	0.049	0.049	0.000	0.000	0.000	0.000
206	B	469	SER	0	0.039	0.001	5.494	1.760	1.893	-0.001	-0.005	-0.126	0.000
207	B	470	ASN	0	0.024	0.005	6.174	0.466	0.466	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.797	0.894	6.271	-0.611	-0.611	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.014	0.007	2.673	-2.505	-0.778	1.405	-1.079	-2.053	0.005
210	B	473	MET	0	-0.019	-0.017	3.363	-4.351	-3.946	0.211	0.731	-1.346	-0.002
211	B	474	GLU	-1	-0.851	-0.907	6.261	-1.372	-1.372	0.000	0.000	0.000	0.000
212	B	475	HIS	0	0.021	0.011	1.827	-23.886	-28.485	16.060	-5.605	-5.856	-0.058
213	B	476	LEU	0	0.027	0.010	2.285	-5.989	-2.359	4.298	-1.943	-5.986	0.013
214	B	477	LEU	0	0.006	0.007	3.520	0.451	0.476	0.076	0.329	-0.430	0.002
215	B	478	ASN	0	-0.058	-0.034	4.724	1.205	1.289	-0.001	-0.002	-0.082	0.000
216	B	479	MET	0	-0.058	-0.024	2.483	-0.725	0.377	0.892	-0.598	-1.397	0.005
217	B	480	LYS	1	0.866	0.924	5.324	0.982	1.041	-0.001	-0.002	-0.057	0.000
218	B	481	CYS	0	-0.078	-0.045	7.929	0.132	0.132	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.802	0.894	7.958	1.762	1.762	0.000	0.000	0.000	0.000
220	B	483	ASN	0	-0.051	-0.026	10.202	0.070	0.070	0.000	0.000	0.000	0.000
221	B	484	VAL	0	0.013	0.015	6.378	0.045	0.045	0.000	0.000	0.000	0.000
222	B	485	VAL	0	-0.011	-0.006	3.418	-0.247	0.093	0.010	-0.073	-0.277	0.000
223	B	486	PRO	0	-0.039	-0.024	6.662	0.007	0.007	0.000	0.000	0.000	0.000
224	B	487	VAL	0	-0.043	-0.014	7.073	-0.177	-0.177	0.000	0.000	0.000	0.000
225	B	488	TYR	0	0.018	0.011	8.612	0.223	0.223	0.000	0.000	0.000	0.000
226	B	489	ASP	-1	-0.850	-0.935	11.126	-0.945	-0.945	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.011	0.010	11.034	0.096	0.096	0.000	0.000	0.000	0.000
228	B	491	LEU	0	-0.026	-0.038	5.652	0.013	0.013	0.000	0.000	0.000	0.000
229	B	492	LEU	0	-0.037	-0.015	9.338	0.208	0.208	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.947	-0.973	11.418	-0.502	-0.502	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.041	-0.021	10.358	0.158	0.158	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.015	0.004	6.296	0.222	0.222	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.043	-0.026	10.689	-0.068	-0.068	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.904	-0.932	12.584	-0.087	-0.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(B:201:797)