FMO DATABASE

FMODB ID: XQZYP

Calculation Name: 1X78-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

ligand 3-letter code: 244

PDB ID: 1X78

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3074264.632382
FMO2-HF: Nuclear repulsion	2977824.741781
FMO2-HF: Total energy	-96439.890601
FMO2-MP2: Total energy	-96710.511013

3D Structure

Snapshot

Ligand structure

244

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.
-121.340	-103.978	82.451	-35.152	-64.659	0.096

Interactive mode: IFIE and PIEDA for fragment #235(B:202:244)

Summations of interaction energy for fragment #235(B:202:244)

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.
-121.34	-103.978	82.451	-35.152	-64.659	-0.096

Interaction energy analysis for fragmet #235(B:202:244)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.094 / q_NPA : -0.114

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	0.865	0.921	29.276	-0.008	-0.008	0.000	0.000	0.000	0.000
2	B	265	PRO	0	0.223	0.086	26.154	-0.013	-0.013	0.000	0.000	0.000	0.000
3	B	266	GLU	-1	-0.894	-0.931	24.862	0.080	0.080	0.000	0.000	0.000	0.000
4	B	267	GLN	0	0.010	0.000	24.866	-0.001	-0.001	0.000	0.000	0.000	0.000
5	B	268	LEU	0	0.008	0.032	21.844	-0.017	-0.017	0.000	0.000	0.000	0.000
6	B	269	VAL	0	0.010	-0.013	20.329	-0.005	-0.005	0.000	0.000	0.000	0.000
7	B	270	LEU	0	-0.048	-0.041	20.178	0.006	0.006	0.000	0.000	0.000	0.000
8	B	271	THR	0	0.025	0.006	20.287	-0.017	-0.017	0.000	0.000	0.000	0.000
9	B	272	LEU	0	-0.025	-0.012	16.386	-0.038	-0.038	0.000	0.000	0.000	0.000
10	B	273	LEU	0	-0.050	-0.024	15.909	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	274	GLU	-1	-0.970	-0.979	16.516	-0.185	-0.185	0.000	0.000	0.000	0.000
12	B	275	ALA	0	-0.068	-0.044	15.653	-0.057	-0.057	0.000	0.000	0.000	0.000
13	B	276	GLU	-1	-0.830	-0.897	10.707	-0.083	-0.083	0.000	0.000	0.000	0.000
14	B	277	PRO	0	-0.044	-0.004	8.301	-0.037	-0.037	0.000	0.000	0.000	0.000
15	B	278	PRO	0	-0.014	0.000	10.419	0.145	0.145	0.000	0.000	0.000	0.000
16	B	279	HIS	0	0.042	0.001	7.815	-0.540	-0.540	0.000	0.000	0.000	0.000
17	B	280	VAL	0	-0.004	0.005	5.906	0.367	0.367	0.000	0.000	0.000	0.000
18	B	281	LEU	0	-0.018	-0.011	7.637	0.091	0.091	0.000	0.000	0.000	0.000
19	B	282	ILE	0	-0.043	-0.023	6.341	-0.189	-0.189	0.000	0.000	0.000	0.000
20	B	283	SER	0	-0.059	-0.025	9.487	0.271	0.271	0.000	0.000	0.000	0.000
21	B	284	ARG	1	0.895	0.939	11.829	-1.499	-1.499	0.000	0.000	0.000	0.000
22	B	285	PRO	0	-0.060	-0.008	11.911	-0.128	-0.128	0.000	0.000	0.000	0.000
23	B	286	SER	0	0.021	-0.002	14.806	0.100	0.100	0.000	0.000	0.000	0.000
24	B	287	ALA	0	-0.034	-0.007	18.329	0.039	0.039	0.000	0.000	0.000	0.000
25	B	288	PRO	0	0.005	-0.010	17.007	0.078	0.078	0.000	0.000	0.000	0.000
26	B	289	PHE	0	-0.027	-0.013	10.838	-0.074	-0.074	0.000	0.000	0.000	0.000
27	B	290	THR	0	0.019	0.010	12.911	-0.075	-0.075	0.000	0.000	0.000	0.000
28	B	291	GLU	-1	-0.794	-0.908	8.484	-0.393	-0.393	0.000	0.000	0.000	0.000
29	B	292	ALA	0	0.047	0.013	8.686	0.100	0.100	0.000	0.000	0.000	0.000
30	B	293	SER	0	0.003	0.003	9.533	0.050	0.050	0.000	0.000	0.000	0.000
31	B	294	MET	0	0.030	0.021	7.313	0.151	0.151	0.000	0.000	0.000	0.000
32	B	295	MET	0	0.048	0.028	3.876	-1.347	0.246	0.198	-0.496	-1.295	0.004
33	B	296	MET	0	0.008	0.036	5.152	-0.797	-0.639	-0.001	-0.003	-0.154	0.000
34	B	297	SER	0	-0.022	-0.026	7.473	-0.617	-0.617	0.000	0.000	0.000	0.000
35	B	298	LEU	0	-0.002	0.010	2.511	-5.632	-1.887	1.971	-1.380	-4.336	0.011
36	B	299	THR	0	0.004	-0.025	2.753	-9.698	-6.262	0.607	-1.598	-2.445	-0.021
37	B	300	LYS	1	0.924	0.964	4.425	0.603	0.746	-0.001	-0.013	-0.130	0.000
38	B	301	LEU	0	-0.064	-0.016	2.112	-0.681	0.818	1.632	-0.803	-2.328	0.003
39	B	302	ALA	0	0.051	0.012	2.153	-3.129	-1.555	1.935	-1.198	-2.310	0.000
40	B	303	ASP	-1	-0.906	-0.950	3.615	-0.676	-0.548	0.049	0.060	-0.237	0.000
41	B	304	LYS	1	0.968	0.972	6.637	2.268	2.268	0.000	0.000	0.000	0.000
42	B	305	GLU	-1	-0.826	-0.899	1.549	-39.817	-50.053	28.029	-12.078	-5.716	-0.118
43	B	306	LEU	0	0.026	0.029	5.843	1.113	1.113	0.000	0.000	0.000	0.000
44	B	307	VAL	0	0.012	0.015	8.072	0.576	0.576	0.000	0.000	0.000	0.000
45	B	308	HIS	0	-0.020	-0.023	8.188	0.492	0.492	0.000	0.000	0.000	0.000
46	B	309	MET	0	-0.020	0.017	7.827	0.345	0.345	0.000	0.000	0.000	0.000
47	B	310	ILE	0	0.033	0.020	9.695	0.316	0.316	0.000	0.000	0.000	0.000
48	B	311	SER	0	-0.042	-0.030	13.002	0.198	0.198	0.000	0.000	0.000	0.000
49	B	312	TRP	0	-0.020	-0.015	11.385	0.127	0.127	0.000	0.000	0.000	0.000
50	B	313	ALA	0	0.050	0.021	13.426	0.121	0.121	0.000	0.000	0.000	0.000
51	B	314	LYS	1	0.900	0.945	15.067	0.530	0.530	0.000	0.000	0.000	0.000
52	B	315	LYS	1	0.924	0.974	15.802	0.482	0.482	0.000	0.000	0.000	0.000
53	B	316	ILE	0	-0.008	0.012	15.011	0.061	0.061	0.000	0.000	0.000	0.000
54	B	317	PRO	0	-0.015	-0.020	18.896	-0.010	-0.010	0.000	0.000	0.000	0.000
55	B	318	GLY	0	0.063	0.032	22.717	0.014	0.014	0.000	0.000	0.000	0.000
56	B	319	PHE	0	0.024	0.013	17.699	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	320	VAL	0	-0.016	-0.020	21.236	-0.014	-0.014	0.000	0.000	0.000	0.000
58	B	321	GLU	-1	-1.005	-0.997	22.957	-0.141	-0.141	0.000	0.000	0.000	0.000
59	B	322	LEU	0	-0.052	-0.009	21.502	0.017	0.017	0.000	0.000	0.000	0.000
60	B	323	SER	0	0.004	-0.024	25.345	-0.015	-0.015	0.000	0.000	0.000	0.000
61	B	324	LEU	0	0.016	-0.007	22.591	-0.010	-0.010	0.000	0.000	0.000	0.000
62	B	325	PHE	0	0.029	-0.004	22.637	-0.027	-0.027	0.000	0.000	0.000	0.000
63	B	326	ASP	-1	-0.799	-0.868	22.843	-0.243	-0.243	0.000	0.000	0.000	0.000
64	B	327	GLN	0	-0.065	-0.038	19.500	-0.044	-0.044	0.000	0.000	0.000	0.000
65	B	328	VAL	0	-0.005	0.004	18.070	-0.031	-0.031	0.000	0.000	0.000	0.000
66	B	329	ARG	1	0.961	1.010	17.847	0.242	0.242	0.000	0.000	0.000	0.000
67	B	330	LEU	0	-0.058	-0.032	17.154	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	331	LEU	0	-0.004	-0.010	12.604	0.008	0.008	0.000	0.000	0.000	0.000
69	B	332	GLU	-1	-0.861	-0.944	13.040	-0.544	-0.544	0.000	0.000	0.000	0.000
70	B	333	SER	0	-0.041	-0.008	13.274	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	334	CYS	0	-0.042	-0.008	11.638	0.009	0.009	0.000	0.000	0.000	0.000
72	B	335	TRP	0	0.046	0.003	5.207	0.223	0.223	0.000	0.000	0.000	0.000
73	B	336	MET	0	0.040	0.026	3.182	-2.926	0.160	0.831	-0.729	-3.187	0.006
74	B	337	GLU	-1	-0.875	-0.944	5.291	0.641	0.641	0.000	0.000	0.000	0.000
75	B	338	VAL	0	-0.031	-0.012	6.751	0.419	0.419	0.000	0.000	0.000	0.000
76	B	339	LEU	0	-0.007	0.003	2.741	-2.901	-0.099	2.520	-1.295	-4.027	0.011
77	B	340	MET	0	-0.033	0.004	2.654	-1.268	1.443	1.019	-1.083	-2.647	-0.009
78	B	341	MET	0	-0.014	0.005	3.506	0.565	0.633	0.004	0.132	-0.204	0.000
79	B	342	GLY	0	-0.012	-0.010	5.214	-0.116	-0.116	0.000	0.000	0.000	0.000
80	B	343	LEU	0	-0.007	0.003	2.298	-2.403	-0.572	1.318	-0.873	-2.277	0.006
81	B	344	MET	0	-0.016	-0.008	4.194	-0.979	-0.747	0.001	-0.045	-0.188	0.000
82	B	345	TRP	0	-0.021	-0.003	7.188	-0.332	-0.332	0.000	0.000	0.000	0.000
83	B	346	ARG	1	0.835	0.920	2.010	-7.279	-7.869	4.694	-1.673	-2.431	0.020
84	B	347	SER	0	-0.018	-0.006	7.434	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	348	ILE	0	-0.005	0.024	10.064	-0.090	-0.090	0.000	0.000	0.000	0.000
86	B	349	ASP	-1	-0.946	-0.960	12.681	0.936	0.936	0.000	0.000	0.000	0.000
87	B	350	HIS	0	-0.036	-0.019	13.055	-0.101	-0.101	0.000	0.000	0.000	0.000
88	B	351	PRO	0	0.029	0.006	13.804	0.308	0.308	0.000	0.000	0.000	0.000
89	B	352	GLY	0	-0.036	-0.015	12.797	-0.095	-0.095	0.000	0.000	0.000	0.000
90	B	353	LYS	1	0.851	0.908	11.460	-1.790	-1.790	0.000	0.000	0.000	0.000
91	B	354	LEU	0	0.008	0.014	4.767	-0.146	-0.008	-0.001	-0.005	-0.132	0.000
92	B	355	ILE	0	-0.004	-0.016	8.412	0.010	0.010	0.000	0.000	0.000	0.000
93	B	356	PHE	0	0.046	0.013	2.894	-6.039	-1.724	1.662	-1.433	-4.543	0.019
94	B	357	ALA	0	0.021	-0.001	4.536	-2.041	-1.910	-0.001	-0.012	-0.118	0.000
95	B	358	PRO	0	-0.023	-0.015	7.226	0.427	0.427	0.000	0.000	0.000	0.000
96	B	359	ASP	-1	-0.869	-0.938	10.909	0.687	0.687	0.000	0.000	0.000	0.000
97	B	360	LEU	0	0.005	-0.002	6.174	-0.169	-0.169	0.000	0.000	0.000	0.000
98	B	361	VAL	0	-0.022	-0.007	9.011	0.756	0.756	0.000	0.000	0.000	0.000
99	B	362	LEU	0	-0.034	-0.015	6.379	-0.351	-0.351	0.000	0.000	0.000	0.000
100	B	363	ASP	-1	-0.827	-0.901	9.789	2.273	2.273	0.000	0.000	0.000	0.000
101	B	364	ARG	1	0.905	0.954	9.017	-1.620	-1.620	0.000	0.000	0.000	0.000
102	B	365	ASP	-1	-0.890	-0.962	9.654	1.964	1.964	0.000	0.000	0.000	0.000
103	B	366	GLU	-1	-0.730	-0.855	10.272	1.922	1.922	0.000	0.000	0.000	0.000
104	B	367	GLY	0	-0.003	0.003	7.734	0.077	0.077	0.000	0.000	0.000	0.000
105	B	368	LYS	1	0.862	0.922	8.322	-1.761	-1.761	0.000	0.000	0.000	0.000
106	B	369	CYS	0	-0.093	-0.021	10.884	-0.353	-0.353	0.000	0.000	0.000	0.000
107	B	370	VAL	0	0.047	0.012	4.944	-0.235	-0.235	0.000	0.000	0.000	0.000
108	B	371	GLU	-1	-0.904	-0.951	8.225	-1.108	-1.108	0.000	0.000	0.000	0.000
109	B	372	GLY	0	0.016	-0.001	6.819	-0.920	-0.920	0.000	0.000	0.000	0.000
110	B	373	ILE	0	-0.002	0.008	3.108	-3.523	-1.295	0.586	-0.713	-2.101	0.007
111	B	374	LEU	0	-0.040	-0.020	5.138	2.415	2.498	-0.001	-0.001	-0.081	0.000
112	B	375	GLU	-1	-0.905	-0.944	7.243	-0.501	-0.501	0.000	0.000	0.000	0.000
113	B	376	ILE	0	0.043	0.004	2.224	-1.525	-2.110	6.018	-1.151	-4.282	-0.003
114	B	377	PHE	0	0.022	-0.006	2.427	-0.966	-0.786	3.721	-0.816	-3.085	0.013
115	B	378	ASP	-1	-0.807	-0.900	4.917	1.464	1.524	0.000	-0.010	-0.049	0.000
116	B	379	MET	0	-0.038	0.000	6.865	-0.416	-0.416	0.000	0.000	0.000	0.000
117	B	380	LEU	0	0.017	0.009	2.796	-1.204	-0.843	1.654	-0.402	-1.612	0.007
118	B	381	LEU	0	0.022	0.019	7.002	-0.871	-0.871	0.000	0.000	0.000	0.000
119	B	382	ALA	0	-0.032	-0.009	9.511	-0.560	-0.560	0.000	0.000	0.000	0.000
120	B	383	THR	0	-0.001	-0.013	10.422	-0.447	-0.447	0.000	0.000	0.000	0.000
121	B	384	THR	0	0.006	-0.009	9.441	-0.260	-0.260	0.000	0.000	0.000	0.000
122	B	385	SER	0	-0.027	-0.025	11.680	-0.299	-0.299	0.000	0.000	0.000	0.000
123	B	386	ARG	1	0.911	0.989	14.965	-0.889	-0.889	0.000	0.000	0.000	0.000
124	B	387	PHE	0	0.067	0.002	11.165	-0.188	-0.188	0.000	0.000	0.000	0.000
125	B	388	ARG	1	0.869	0.930	13.909	-1.763	-1.763	0.000	0.000	0.000	0.000
126	B	389	GLU	-1	-0.953	-0.972	16.658	0.615	0.615	0.000	0.000	0.000	0.000
127	B	390	LEU	0	-0.053	-0.025	17.889	-0.110	-0.110	0.000	0.000	0.000	0.000
128	B	391	LYS	1	0.905	0.963	18.869	-0.627	-0.627	0.000	0.000	0.000	0.000
129	B	392	LEU	0	-0.024	0.002	13.120	-0.086	-0.086	0.000	0.000	0.000	0.000
130	B	393	GLN	0	-0.026	-0.019	17.048	-0.012	-0.012	0.000	0.000	0.000	0.000
131	B	394	HIS	0	0.094	0.037	13.805	0.079	0.079	0.000	0.000	0.000	0.000
132	B	395	LYS	1	0.947	0.959	16.216	-0.205	-0.205	0.000	0.000	0.000	0.000
133	B	396	GLU	-1	-0.785	-0.883	17.684	0.429	0.429	0.000	0.000	0.000	0.000
134	B	397	TYR	0	0.054	0.026	9.049	0.012	0.012	0.000	0.000	0.000	0.000
135	B	398	LEU	0	-0.034	-0.003	13.544	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	399	CYS	0	-0.030	-0.002	14.895	-0.068	-0.068	0.000	0.000	0.000	0.000
137	B	400	VAL	0	0.040	0.011	12.805	-0.050	-0.050	0.000	0.000	0.000	0.000
138	B	401	LYS	1	0.822	0.900	8.514	-0.082	-0.082	0.000	0.000	0.000	0.000
139	B	402	ALA	0	0.035	0.014	12.220	-0.086	-0.086	0.000	0.000	0.000	0.000
140	B	403	MET	0	-0.054	-0.026	15.167	-0.035	-0.035	0.000	0.000	0.000	0.000
141	B	404	ILE	0	-0.020	-0.003	10.138	-0.033	-0.033	0.000	0.000	0.000	0.000
142	B	405	LEU	0	0.028	0.004	13.395	-0.056	-0.056	0.000	0.000	0.000	0.000
143	B	406	LEU	0	-0.022	-0.014	14.525	-0.044	-0.044	0.000	0.000	0.000	0.000
144	B	407	ASN	0	-0.017	-0.018	17.195	-0.040	-0.040	0.000	0.000	0.000	0.000
145	B	408	SER	0	-0.052	-0.012	15.101	-0.014	-0.014	0.000	0.000	0.000	0.000
146	B	409	SER	0	0.017	0.012	17.164	-0.046	-0.046	0.000	0.000	0.000	0.000
147	B	410	MET	0	-0.074	-0.007	18.581	0.001	0.001	0.000	0.000	0.000	0.000
148	B	411	TYR	0	-0.046	-0.014	17.803	0.013	0.013	0.000	0.000	0.000	0.000
149	B	412	PRO	0	0.005	0.021	13.501	0.011	0.011	0.000	0.000	0.000	0.000
150	B	413	LEU	0	-0.035	-0.043	15.544	0.035	0.035	0.000	0.000	0.000	0.000
151	B	414	VAL	0	0.129	0.058	16.990	-0.023	-0.023	0.000	0.000	0.000	0.000
152	B	415	THR	0	0.014	-0.017	18.824	0.041	0.041	0.000	0.000	0.000	0.000
153	B	416	ALA	0	-0.006	0.007	22.604	0.006	0.006	0.000	0.000	0.000	0.000
154	B	417	THR	0	-0.041	-0.015	23.782	0.029	0.029	0.000	0.000	0.000	0.000
155	B	418	GLN	0	0.015	-0.002	25.111	0.011	0.011	0.000	0.000	0.000	0.000
156	B	419	ASP	-1	-0.816	-0.860	27.757	-0.205	-0.205	0.000	0.000	0.000	0.000
157	B	420	ALA	0	-0.018	-0.031	29.658	0.015	0.015	0.000	0.000	0.000	0.000
158	B	421	ASP	-1	-0.832	-0.889	32.280	-0.109	-0.109	0.000	0.000	0.000	0.000
159	B	422	SER	0	-0.025	-0.037	26.466	0.008	0.008	0.000	0.000	0.000	0.000
160	B	423	SER	0	-0.024	-0.019	27.350	0.011	0.011	0.000	0.000	0.000	0.000
161	B	424	ARG	1	0.841	0.868	27.722	0.123	0.123	0.000	0.000	0.000	0.000
162	B	425	LYS	1	0.923	0.979	26.782	0.162	0.162	0.000	0.000	0.000	0.000
163	B	426	LEU	0	0.033	0.020	21.164	0.006	0.006	0.000	0.000	0.000	0.000
164	B	427	ALA	0	0.007	0.002	24.298	0.016	0.016	0.000	0.000	0.000	0.000
165	B	428	HIS	0	-0.019	-0.010	26.295	0.023	0.023	0.000	0.000	0.000	0.000
166	B	429	LEU	0	0.002	0.003	22.506	0.016	0.016	0.000	0.000	0.000	0.000
167	B	430	LEU	0	0.015	0.014	19.811	0.019	0.019	0.000	0.000	0.000	0.000
168	B	431	ASN	0	0.025	0.033	22.703	0.041	0.041	0.000	0.000	0.000	0.000
169	B	432	ALA	0	0.015	0.027	25.015	0.021	0.021	0.000	0.000	0.000	0.000
170	B	433	VAL	0	0.014	-0.002	18.683	0.018	0.018	0.000	0.000	0.000	0.000
171	B	434	THR	0	-0.022	-0.037	21.861	0.042	0.042	0.000	0.000	0.000	0.000
172	B	435	ASP	-1	-0.973	-0.993	22.891	0.090	0.090	0.000	0.000	0.000	0.000
173	B	436	ALA	0	-0.053	-0.022	22.520	0.012	0.012	0.000	0.000	0.000	0.000
174	B	437	LEU	0	-0.016	-0.009	18.980	0.023	0.023	0.000	0.000	0.000	0.000
175	B	438	VAL	0	0.015	-0.002	22.127	0.027	0.027	0.000	0.000	0.000	0.000
176	B	439	TRP	0	0.038	0.017	24.878	0.012	0.012	0.000	0.000	0.000	0.000
177	B	440	VAL	0	-0.058	-0.035	21.207	0.005	0.005	0.000	0.000	0.000	0.000
178	B	441	ILE	0	0.017	0.013	21.985	0.013	0.013	0.000	0.000	0.000	0.000
179	B	442	ALA	0	0.031	0.047	25.002	0.007	0.007	0.000	0.000	0.000	0.000
180	B	443	LYS	1	0.814	0.928	25.171	-0.190	-0.190	0.000	0.000	0.000	0.000
181	B	444	SER	0	-0.062	-0.057	25.753	0.008	0.008	0.000	0.000	0.000	0.000
182	B	445	GLY	0	0.003	0.001	27.707	0.005	0.005	0.000	0.000	0.000	0.000
183	B	446	ILE	0	-0.029	0.011	26.891	-0.006	-0.006	0.000	0.000	0.000	0.000
184	B	447	SER	0	0.043	0.010	31.001	-0.011	-0.011	0.000	0.000	0.000	0.000
185	B	448	SER	0	0.069	0.024	31.523	0.009	0.009	0.000	0.000	0.000	0.000
186	B	449	GLN	0	0.046	0.002	31.407	0.015	0.015	0.000	0.000	0.000	0.000
187	B	450	GLN	0	0.066	0.030	29.048	0.000	0.000	0.000	0.000	0.000	0.000
188	B	451	GLN	0	-0.048	-0.013	27.320	0.019	0.019	0.000	0.000	0.000	0.000
189	B	452	SER	0	0.002	0.010	26.398	0.008	0.008	0.000	0.000	0.000	0.000
190	B	453	MET	0	0.006	-0.005	26.337	0.012	0.012	0.000	0.000	0.000	0.000
191	B	454	ARG	1	0.784	0.886	20.474	-0.450	-0.450	0.000	0.000	0.000	0.000
192	B	455	LEU	0	0.030	0.009	21.828	0.040	0.040	0.000	0.000	0.000	0.000
193	B	456	ALA	0	0.010	0.003	21.612	0.014	0.014	0.000	0.000	0.000	0.000
194	B	457	ASN	0	-0.023	-0.030	21.088	0.013	0.013	0.000	0.000	0.000	0.000
195	B	458	LEU	0	-0.002	0.002	16.640	0.064	0.064	0.000	0.000	0.000	0.000
196	B	459	LEU	0	0.015	0.002	16.810	0.050	0.050	0.000	0.000	0.000	0.000
197	B	460	MET	0	-0.035	-0.004	17.889	-0.017	-0.017	0.000	0.000	0.000	0.000
198	B	461	LEU	0	-0.014	-0.006	14.074	0.006	0.006	0.000	0.000	0.000	0.000
199	B	462	LEU	0	0.011	0.007	13.443	0.096	0.096	0.000	0.000	0.000	0.000
200	B	463	SER	0	0.006	0.013	13.406	-0.059	-0.059	0.000	0.000	0.000	0.000
201	B	464	HIS	0	0.021	0.008	12.099	-0.158	-0.158	0.000	0.000	0.000	0.000
202	B	465	VAL	0	0.002	0.008	8.347	0.058	0.058	0.000	0.000	0.000	0.000
203	B	466	ARG	1	0.948	0.958	8.670	-0.004	-0.004	0.000	0.000	0.000	0.000
204	B	467	HIS	0	-0.062	-0.024	9.842	-0.330	-0.330	0.000	0.000	0.000	0.000
205	B	468	ALA	0	0.062	0.008	5.559	-0.380	-0.380	0.000	0.000	0.000	0.000
206	B	469	SER	0	-0.014	-0.019	4.739	-1.544	-1.413	-0.001	-0.005	-0.125	0.000
207	B	470	ASN	0	0.046	0.022	6.034	-0.547	-0.547	0.000	0.000	0.000	0.000
208	B	471	LYS	1	0.873	0.951	5.605	2.711	2.711	0.000	0.000	0.000	0.000
209	B	472	GLY	0	0.005	-0.012	2.431	-2.959	-2.659	1.752	-1.114	-0.938	0.001
210	B	473	MET	0	0.029	0.012	3.200	-0.191	0.167	0.275	0.754	-1.386	-0.004
211	B	474	GLU	-1	-0.932	-0.949	6.088	-2.033	-2.033	0.000	0.000	0.000	0.000
212	B	475	HIS	0	0.005	0.007	1.811	-24.200	-29.361	18.216	-6.545	-6.511	-0.062
213	B	476	LEU	0	0.039	0.017	2.355	-3.814	-0.568	3.529	-1.944	-4.831	0.010
214	B	477	LEU	0	0.025	0.012	3.228	1.343	0.200	0.212	1.458	-0.528	0.003
215	B	478	ASN	0	-0.010	-0.011	5.836	0.384	0.384	0.000	0.000	0.000	0.000
216	B	479	MET	0	0.037	0.013	3.262	0.569	1.109	0.024	-0.138	-0.425	0.000
217	B	480	LYS	1	0.933	0.986	5.852	1.192	1.192	0.000	0.000	0.000	0.000
218	B	481	CYS	0	-0.082	-0.041	8.170	0.138	0.138	0.000	0.000	0.000	0.000
219	B	482	LYS	1	0.854	0.939	8.656	1.521	1.521	0.000	0.000	0.000	0.000
220	B	483	ASN	0	-0.069	-0.027	10.473	0.097	0.097	0.000	0.000	0.000	0.000
221	B	484	VAL	0	-0.001	0.005	7.380	0.104	0.104	0.000	0.000	0.000	0.000
222	B	485	VAL	0	-0.016	-0.024	5.417	0.185	0.185	0.000	0.000	0.000	0.000
223	B	486	PRO	0	-0.067	-0.014	8.864	-0.052	-0.052	0.000	0.000	0.000	0.000
224	B	487	VAL	0	0.028	0.011	6.172	-0.098	-0.098	0.000	0.000	0.000	0.000
225	B	488	TYR	0	-0.022	-0.045	8.780	0.083	0.083	0.000	0.000	0.000	0.000
226	B	489	ASP	-1	-0.886	-0.945	11.198	-0.939	-0.939	0.000	0.000	0.000	0.000
227	B	490	LEU	0	0.073	0.048	10.320	0.028	0.028	0.000	0.000	0.000	0.000
228	B	491	LEU	0	0.017	0.010	4.920	0.049	0.049	0.000	0.000	0.000	0.000
229	B	492	LEU	0	-0.076	-0.034	8.991	0.164	0.164	0.000	0.000	0.000	0.000
230	B	493	GLU	-1	-0.968	-0.985	10.616	-0.649	-0.649	0.000	0.000	0.000	0.000
231	B	494	MET	0	-0.011	-0.010	9.699	0.054	0.054	0.000	0.000	0.000	0.000
232	B	495	LEU	0	-0.085	-0.040	6.882	0.084	0.084	0.000	0.000	0.000	0.000
233	B	496	ASN	0	-0.112	-0.062	9.927	-0.048	-0.048	0.000	0.000	0.000	0.000
234	B	497	ALA	-1	-0.871	-0.911	13.301	-0.612	-0.612	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(B:202:244)