FMO DATABASE

FMODB ID: PGZ1X

Calculation Name: 1ZAF-B-Xray11

Preferred Name: Estrogen receptor beta

Target Type: SINGLE PROTEIN

Ligand Name: 3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1h-inden-1-one

ligand 3-letter code: 789

PDB ID: 1ZAF

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	-3072409.102596
FMO2-HF: Nuclear repulsion	2973488.823816
FMO2-HF: Total energy	-98920.278779
FMO2-MP2: Total energy	-99190.83214

3D Structure

Snapshot

Ligand structure

789

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.
-90.854	-69.353	64.149	-25.567	-60.082	0.064

Interactive mode: IFIE and PIEDA for fragment #235(D:202:789)

Summations of interaction energy for fragment #235(D:202:789)

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.
-90.854	-69.353	64.149	-25.567	-60.082	-0.064

Interaction energy analysis for fragmet #235(D:202:789)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.083

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	0.834	0.917	30.691	-0.118	-0.118	0.000	0.000	0.000	0.000
2	D	265	PRO	0	0.159	0.063	25.706	0.000	0.000	0.000	0.000	0.000	0.000
3	D	266	GLU	-1	-0.760	-0.860	25.341	0.150	0.150	0.000	0.000	0.000	0.000
4	D	267	GLN	0	0.012	-0.001	25.219	0.003	0.003	0.000	0.000	0.000	0.000
5	D	268	LEU	0	0.016	0.040	20.502	-0.002	-0.002	0.000	0.000	0.000	0.000
6	D	269	VAL	0	0.039	0.016	21.120	0.010	0.010	0.000	0.000	0.000	0.000
7	D	270	LEU	0	-0.034	-0.012	20.624	0.015	0.015	0.000	0.000	0.000	0.000
8	D	271	THR	0	0.045	-0.006	20.304	0.006	0.006	0.000	0.000	0.000	0.000
9	D	272	LEU	0	0.029	0.012	16.327	-0.006	-0.006	0.000	0.000	0.000	0.000
10	D	273	LEU	0	-0.015	-0.005	15.531	0.015	0.015	0.000	0.000	0.000	0.000
11	D	274	GLU	-1	-0.877	-0.924	15.601	0.112	0.112	0.000	0.000	0.000	0.000
12	D	275	ALA	0	0.017	0.023	14.849	-0.018	-0.018	0.000	0.000	0.000	0.000
13	D	276	GLU	-1	-0.792	-0.854	10.772	0.342	0.342	0.000	0.000	0.000	0.000
14	D	277	PRO	0	0.043	0.031	7.038	-0.013	-0.013	0.000	0.000	0.000	0.000
15	D	278	PRO	0	-0.001	0.011	8.801	-0.063	-0.063	0.000	0.000	0.000	0.000
16	D	279	HIS	0	-0.052	-0.047	7.426	0.000	0.000	0.000	0.000	0.000	0.000
17	D	280	VAL	0	0.042	0.024	6.073	0.284	0.284	0.000	0.000	0.000	0.000
18	D	281	LEU	0	0.001	0.004	8.086	0.111	0.111	0.000	0.000	0.000	0.000
19	D	282	ILE	0	-0.035	-0.028	6.357	-0.005	-0.005	0.000	0.000	0.000	0.000
20	D	283	SER	0	-0.005	-0.019	9.675	-0.016	-0.016	0.000	0.000	0.000	0.000
21	D	284	ARG	1	0.772	0.873	11.855	-0.267	-0.267	0.000	0.000	0.000	0.000
22	D	285	PRO	0	-0.002	0.024	13.326	-0.057	-0.057	0.000	0.000	0.000	0.000
23	D	286	SER	0	-0.026	-0.031	16.274	0.008	0.008	0.000	0.000	0.000	0.000
24	D	287	ALA	0	-0.015	-0.002	18.349	-0.032	-0.032	0.000	0.000	0.000	0.000
25	D	288	PRO	0	0.035	0.017	17.089	0.056	0.056	0.000	0.000	0.000	0.000
26	D	289	PHE	0	-0.003	-0.002	10.804	0.023	0.023	0.000	0.000	0.000	0.000
27	D	290	THR	0	0.002	-0.006	12.886	-0.107	-0.107	0.000	0.000	0.000	0.000
28	D	291	GLU	-1	-0.780	-0.888	7.269	-2.051	-2.051	0.000	0.000	0.000	0.000
29	D	292	ALA	0	0.047	0.026	8.348	0.109	0.109	0.000	0.000	0.000	0.000
30	D	293	SER	0	-0.033	-0.022	9.901	0.282	0.282	0.000	0.000	0.000	0.000
31	D	294	MET	0	0.036	0.030	7.130	0.188	0.188	0.000	0.000	0.000	0.000
32	D	295	MET	0	0.021	0.013	3.512	-2.290	-0.227	0.612	-0.752	-1.923	0.008
33	D	296	MET	0	0.002	0.018	5.690	0.953	0.953	0.000	0.000	0.000	0.000
34	D	297	SER	0	-0.039	-0.031	7.943	0.154	0.154	0.000	0.000	0.000	0.000
35	D	298	LEU	0	0.008	0.002	3.074	-2.644	-0.319	0.188	-0.549	-1.964	0.004
36	D	299	THR	0	0.022	-0.004	3.142	-1.048	1.145	0.118	-0.820	-1.491	-0.006
37	D	300	LYS	1	0.805	0.886	4.802	-1.452	-1.321	-0.001	-0.004	-0.126	0.000
38	D	301	LEU	0	-0.027	0.001	2.210	-1.760	-0.541	1.433	-0.576	-2.076	0.002
39	D	302	ALA	0	0.042	0.008	2.298	-4.196	-2.379	2.073	-1.151	-2.739	0.006
40	D	303	ASP	-1	-0.849	-0.930	3.765	0.040	0.323	0.022	-0.022	-0.283	0.000
41	D	304	LYS	1	0.882	0.942	7.009	-0.535	-0.535	0.000	0.000	0.000	0.000
42	D	305	GLU	-1	-0.795	-0.867	1.608	-27.519	-35.405	18.340	-6.663	-3.790	-0.067
43	D	306	LEU	0	0.027	0.018	5.822	0.312	0.312	0.000	0.000	0.000	0.000
44	D	307	VAL	0	0.009	0.011	8.327	-0.081	-0.081	0.000	0.000	0.000	0.000
45	D	308	HIS	0	-0.038	-0.022	7.402	0.123	0.123	0.000	0.000	0.000	0.000
46	D	309	MET	0	-0.045	0.004	6.974	0.064	0.064	0.000	0.000	0.000	0.000
47	D	310	ILE	0	0.035	0.012	9.980	0.019	0.019	0.000	0.000	0.000	0.000
48	D	311	SER	0	-0.038	-0.024	13.079	-0.022	-0.022	0.000	0.000	0.000	0.000
49	D	312	TRP	0	-0.052	-0.031	11.432	0.020	0.020	0.000	0.000	0.000	0.000
50	D	313	ALA	0	0.035	0.011	13.379	-0.002	-0.002	0.000	0.000	0.000	0.000
51	D	314	LYS	1	0.786	0.889	15.157	-0.248	-0.248	0.000	0.000	0.000	0.000
52	D	315	LYS	1	0.831	0.895	16.975	-0.147	-0.147	0.000	0.000	0.000	0.000
53	D	316	ILE	0	-0.039	-0.006	14.813	-0.014	-0.014	0.000	0.000	0.000	0.000
54	D	317	PRO	0	-0.003	-0.011	19.261	0.002	0.002	0.000	0.000	0.000	0.000
55	D	318	GLY	0	0.041	0.023	22.325	0.014	0.014	0.000	0.000	0.000	0.000
56	D	319	PHE	0	0.025	-0.009	17.319	-0.008	-0.008	0.000	0.000	0.000	0.000
57	D	320	VAL	0	-0.034	-0.013	20.432	0.002	0.002	0.000	0.000	0.000	0.000
58	D	321	GLU	-1	-0.853	-0.915	22.172	0.148	0.148	0.000	0.000	0.000	0.000
59	D	322	LEU	0	-0.010	0.015	21.499	-0.015	-0.015	0.000	0.000	0.000	0.000
60	D	323	SER	0	0.006	-0.013	25.077	0.000	0.000	0.000	0.000	0.000	0.000
61	D	324	LEU	0	0.022	0.004	23.374	0.018	0.018	0.000	0.000	0.000	0.000
62	D	325	PHE	0	0.045	0.013	23.389	0.022	0.022	0.000	0.000	0.000	0.000
63	D	326	ASP	-1	-0.805	-0.866	22.325	0.217	0.217	0.000	0.000	0.000	0.000
64	D	327	GLN	0	-0.045	-0.037	19.815	0.043	0.043	0.000	0.000	0.000	0.000
65	D	328	VAL	0	0.008	0.025	17.052	0.032	0.032	0.000	0.000	0.000	0.000
66	D	329	ARG	1	0.896	0.936	16.994	-0.184	-0.184	0.000	0.000	0.000	0.000
67	D	330	LEU	0	-0.053	-0.030	17.318	0.027	0.027	0.000	0.000	0.000	0.000
68	D	331	LEU	0	0.034	0.012	12.192	0.053	0.053	0.000	0.000	0.000	0.000
69	D	332	GLU	-1	-0.852	-0.952	12.711	0.645	0.645	0.000	0.000	0.000	0.000
70	D	333	SER	0	-0.078	-0.047	13.005	0.065	0.065	0.000	0.000	0.000	0.000
71	D	334	CYS	0	-0.071	-0.039	11.367	-0.062	-0.062	0.000	0.000	0.000	0.000
72	D	335	TRP	0	0.062	0.015	4.568	0.215	0.555	-0.001	-0.012	-0.328	0.000
73	D	336	MET	0	0.026	0.019	3.050	-2.982	0.325	1.699	-0.765	-4.241	0.005
74	D	337	GLU	-1	-0.799	-0.897	4.650	0.696	0.887	-0.001	-0.008	-0.182	0.000
75	D	338	VAL	0	-0.028	-0.013	6.311	-0.004	-0.004	0.000	0.000	0.000	0.000
76	D	339	LEU	0	0.004	0.007	2.651	-3.502	-1.075	3.583	-1.462	-4.548	0.010
77	D	340	MET	0	-0.032	-0.005	2.322	-2.685	0.318	2.992	-1.553	-4.442	-0.004
78	D	341	MET	0	-0.011	0.003	3.115	0.594	0.131	0.021	0.655	-0.213	0.000
79	D	342	GLY	0	0.002	0.004	5.213	-0.320	-0.320	0.000	0.000	0.000	0.000
80	D	343	LEU	0	-0.008	0.010	2.294	-3.919	-1.691	3.284	-1.254	-4.258	0.009
81	D	344	MET	0	-0.010	0.009	4.288	-1.140	-0.930	0.001	-0.050	-0.161	0.000
82	D	345	TRP	0	-0.034	-0.018	7.129	-0.290	-0.290	0.000	0.000	0.000	0.000
83	D	346	ARG	1	0.763	0.850	2.369	2.616	3.598	0.444	-0.487	-0.939	0.001
84	D	347	SER	0	-0.003	-0.010	7.522	-0.063	-0.063	0.000	0.000	0.000	0.000
85	D	348	ILE	0	-0.005	0.005	10.165	-0.139	-0.139	0.000	0.000	0.000	0.000
86	D	349	ASP	-1	-0.852	-0.908	12.877	0.439	0.439	0.000	0.000	0.000	0.000
87	D	350	HIS	0	0.006	-0.014	13.030	-0.065	-0.065	0.000	0.000	0.000	0.000
88	D	351	PRO	0	-0.016	0.004	15.092	0.009	0.009	0.000	0.000	0.000	0.000
89	D	352	GLY	0	-0.004	-0.005	13.285	-0.051	-0.051	0.000	0.000	0.000	0.000
90	D	353	LYS	1	0.808	0.893	11.279	-0.405	-0.405	0.000	0.000	0.000	0.000
91	D	354	LEU	0	-0.004	0.002	5.112	-0.161	-0.030	0.000	-0.008	-0.122	0.000
92	D	355	ILE	0	0.006	0.001	8.110	0.042	0.042	0.000	0.000	0.000	0.000
93	D	356	PHE	0	0.044	0.008	2.823	-4.706	-1.470	3.589	-1.149	-5.677	0.011
94	D	357	ALA	0	0.023	0.006	4.508	-1.899	-1.763	-0.001	-0.012	-0.123	0.000
95	D	358	PRO	0	-0.022	-0.019	7.230	0.250	0.250	0.000	0.000	0.000	0.000
96	D	359	ASP	-1	-0.852	-0.890	10.832	0.292	0.292	0.000	0.000	0.000	0.000
97	D	360	LEU	0	-0.033	-0.018	6.422	0.018	0.018	0.000	0.000	0.000	0.000
98	D	361	VAL	0	0.026	0.018	8.561	0.339	0.339	0.000	0.000	0.000	0.000
99	D	362	LEU	0	-0.016	-0.009	6.911	-0.175	-0.111	-0.001	0.000	-0.063	0.000
100	D	363	ASP	-1	-0.781	-0.875	10.346	0.393	0.393	0.000	0.000	0.000	0.000
101	D	364	ARG	1	0.814	0.848	10.576	0.311	0.311	0.000	0.000	0.000	0.000
102	D	365	ASP	-1	-0.890	-0.950	11.645	-0.142	-0.142	0.000	0.000	0.000	0.000
103	D	366	GLU	-1	-0.744	-0.856	11.605	0.210	0.210	0.000	0.000	0.000	0.000
104	D	367	GLY	0	0.013	0.012	8.370	-0.101	-0.101	0.000	0.000	0.000	0.000
105	D	368	LYS	1	0.756	0.854	8.977	0.862	0.862	0.000	0.000	0.000	0.000
106	D	369	CYS	0	-0.079	-0.019	10.852	-0.081	-0.081	0.000	0.000	0.000	0.000
107	D	370	VAL	0	0.014	0.004	5.059	-0.034	-0.034	0.000	0.000	0.000	0.000
108	D	371	GLU	-1	-0.825	-0.890	8.118	-1.411	-1.411	0.000	0.000	0.000	0.000
109	D	372	GLY	0	0.005	-0.004	6.683	-1.333	-1.333	0.000	0.000	0.000	0.000
110	D	373	ILE	0	-0.019	-0.017	2.593	-1.693	-0.690	3.275	-0.696	-3.582	0.007
111	D	374	LEU	0	0.020	0.011	4.823	0.824	0.961	-0.001	-0.004	-0.133	0.000
112	D	375	GLU	-1	-0.834	-0.904	7.427	-1.490	-1.490	0.000	0.000	0.000	0.000
113	D	376	ILE	0	0.016	-0.002	2.684	-1.097	0.270	0.860	-0.357	-1.870	-0.001
114	D	377	PHE	0	0.021	0.001	4.195	0.166	0.844	0.035	-0.106	-0.607	0.000
115	D	378	ASP	-1	-0.758	-0.838	6.456	-0.115	-0.091	-0.001	-0.001	-0.023	0.000
116	D	379	MET	0	-0.039	0.010	7.646	0.290	0.290	0.000	0.000	0.000	0.000
117	D	380	LEU	0	0.045	0.023	3.346	-0.665	-0.045	0.602	-0.183	-1.038	-0.002
118	D	381	LEU	0	0.019	0.027	7.679	0.124	0.124	0.000	0.000	0.000	0.000
119	D	382	ALA	0	-0.009	0.014	10.320	-0.005	-0.005	0.000	0.000	0.000	0.000
120	D	383	THR	0	-0.022	-0.032	10.337	-0.019	-0.019	0.000	0.000	0.000	0.000
121	D	384	THR	0	-0.020	-0.027	9.476	0.085	0.085	0.000	0.000	0.000	0.000
122	D	385	SER	0	-0.055	-0.037	11.623	-0.049	-0.049	0.000	0.000	0.000	0.000
123	D	386	ARG	1	0.826	0.890	15.005	-0.187	-0.187	0.000	0.000	0.000	0.000
124	D	387	PHE	0	0.044	-0.004	9.660	-0.051	-0.051	0.000	0.000	0.000	0.000
125	D	388	ARG	1	0.804	0.901	13.543	-0.521	-0.521	0.000	0.000	0.000	0.000
126	D	389	GLU	-1	-0.861	-0.906	16.859	0.126	0.126	0.000	0.000	0.000	0.000
127	D	390	LEU	0	-0.052	-0.019	17.552	-0.026	-0.026	0.000	0.000	0.000	0.000
128	D	391	LYS	1	0.903	0.958	19.084	-0.194	-0.194	0.000	0.000	0.000	0.000
129	D	392	LEU	0	-0.009	0.019	13.353	-0.017	-0.017	0.000	0.000	0.000	0.000
130	D	393	GLN	0	-0.019	-0.023	17.193	0.001	0.001	0.000	0.000	0.000	0.000
131	D	394	HIS	0	0.082	0.040	13.281	0.040	0.040	0.000	0.000	0.000	0.000
132	D	395	LYS	1	0.825	0.892	15.826	-0.208	-0.208	0.000	0.000	0.000	0.000
133	D	396	GLU	-1	-0.750	-0.856	17.220	0.258	0.258	0.000	0.000	0.000	0.000
134	D	397	TYR	0	-0.013	-0.017	8.749	0.049	0.049	0.000	0.000	0.000	0.000
135	D	398	LEU	0	-0.051	-0.014	12.796	0.035	0.035	0.000	0.000	0.000	0.000
136	D	399	CYS	0	-0.020	-0.005	14.689	0.002	0.002	0.000	0.000	0.000	0.000
137	D	400	VAL	0	0.035	0.012	12.172	-0.006	-0.006	0.000	0.000	0.000	0.000
138	D	401	LYS	1	0.792	0.888	8.173	-0.525	-0.525	0.000	0.000	0.000	0.000
139	D	402	ALA	0	0.019	0.006	11.751	0.021	0.021	0.000	0.000	0.000	0.000
140	D	403	MET	0	-0.030	-0.016	14.976	-0.015	-0.015	0.000	0.000	0.000	0.000
141	D	404	ILE	0	-0.013	-0.008	9.385	-0.022	-0.022	0.000	0.000	0.000	0.000
142	D	405	LEU	0	-0.010	-0.002	12.932	0.010	0.010	0.000	0.000	0.000	0.000
143	D	406	LEU	0	-0.014	0.007	14.076	-0.034	-0.034	0.000	0.000	0.000	0.000
144	D	407	ASN	0	-0.044	-0.015	13.317	-0.105	-0.105	0.000	0.000	0.000	0.000
145	D	408	SER	0	-0.001	0.011	15.055	-0.051	-0.051	0.000	0.000	0.000	0.000
146	D	409	SER	0	-0.022	-0.016	16.471	-0.031	-0.031	0.000	0.000	0.000	0.000
147	D	410	MET	0	0.018	0.011	18.666	-0.019	-0.019	0.000	0.000	0.000	0.000
148	D	411	TYR	0	0.019	-0.001	21.483	0.008	0.008	0.000	0.000	0.000	0.000
149	D	412	PRO	0	0.038	0.015	23.857	-0.016	-0.016	0.000	0.000	0.000	0.000
150	D	413	LEU	0	0.009	0.011	25.572	-0.014	-0.014	0.000	0.000	0.000	0.000
151	D	414	VAL	0	-0.037	-0.014	26.813	-0.007	-0.007	0.000	0.000	0.000	0.000
152	D	415	THR	0	-0.021	-0.022	29.758	0.007	0.007	0.000	0.000	0.000	0.000
153	D	416	ALA	0	-0.001	0.027	31.516	0.002	0.002	0.000	0.000	0.000	0.000
154	D	417	THR	0	-0.030	-0.016	30.569	0.004	0.004	0.000	0.000	0.000	0.000
155	D	418	GLN	0	0.043	0.025	29.580	-0.011	-0.011	0.000	0.000	0.000	0.000
156	D	419	ASP	-1	-0.845	-0.919	34.617	0.092	0.092	0.000	0.000	0.000	0.000
157	D	420	ALA	0	-0.007	-0.009	33.379	0.002	0.002	0.000	0.000	0.000	0.000
158	D	421	ASP	-1	-0.802	-0.879	30.529	0.133	0.133	0.000	0.000	0.000	0.000
159	D	422	SER	0	-0.018	-0.017	26.532	0.010	0.010	0.000	0.000	0.000	0.000
160	D	423	SER	0	0.047	0.017	26.753	0.008	0.008	0.000	0.000	0.000	0.000
161	D	424	ARG	1	0.774	0.878	27.869	-0.109	-0.109	0.000	0.000	0.000	0.000
162	D	425	LYS	1	0.806	0.889	26.573	-0.150	-0.150	0.000	0.000	0.000	0.000
163	D	426	LEU	0	0.023	0.013	20.834	0.005	0.005	0.000	0.000	0.000	0.000
164	D	427	ALA	0	0.027	0.016	23.396	0.012	0.012	0.000	0.000	0.000	0.000
165	D	428	HIS	0	-0.014	-0.004	25.589	-0.002	-0.002	0.000	0.000	0.000	0.000
166	D	429	LEU	0	-0.013	-0.003	22.020	-0.002	-0.002	0.000	0.000	0.000	0.000
167	D	430	LEU	0	0.018	0.019	19.683	0.010	0.010	0.000	0.000	0.000	0.000
168	D	431	ASN	0	-0.008	0.015	22.163	0.006	0.006	0.000	0.000	0.000	0.000
169	D	432	ALA	0	0.048	0.026	24.334	0.006	0.006	0.000	0.000	0.000	0.000
170	D	433	VAL	0	-0.023	-0.019	18.061	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	434	THR	0	0.004	-0.013	20.679	0.017	0.017	0.000	0.000	0.000	0.000
172	D	435	ASP	-1	-0.918	-0.966	22.071	0.141	0.141	0.000	0.000	0.000	0.000
173	D	436	ALA	0	-0.066	-0.037	21.607	-0.007	-0.007	0.000	0.000	0.000	0.000
174	D	437	LEU	0	0.013	0.008	17.967	-0.002	-0.002	0.000	0.000	0.000	0.000
175	D	438	VAL	0	0.032	0.010	21.215	-0.006	-0.006	0.000	0.000	0.000	0.000
176	D	439	TRP	0	-0.003	-0.017	24.675	-0.010	-0.010	0.000	0.000	0.000	0.000
177	D	440	VAL	0	-0.029	-0.020	20.380	-0.009	-0.009	0.000	0.000	0.000	0.000
178	D	441	ILE	0	-0.013	0.007	21.015	-0.006	-0.006	0.000	0.000	0.000	0.000
179	D	442	ALA	0	-0.037	-0.001	24.359	-0.009	-0.009	0.000	0.000	0.000	0.000
180	D	443	LYS	1	0.813	0.888	25.775	-0.148	-0.148	0.000	0.000	0.000	0.000
181	D	444	SER	0	-0.076	-0.038	24.533	-0.002	-0.002	0.000	0.000	0.000	0.000
182	D	445	GLY	0	0.001	0.002	26.565	-0.004	-0.004	0.000	0.000	0.000	0.000
183	D	446	ILE	0	-0.026	0.000	26.297	-0.011	-0.011	0.000	0.000	0.000	0.000
184	D	447	SER	0	0.049	0.018	30.393	0.002	0.002	0.000	0.000	0.000	0.000
185	D	448	SER	0	0.057	0.026	31.157	0.002	0.002	0.000	0.000	0.000	0.000
186	D	449	GLN	0	0.027	0.013	30.699	0.002	0.002	0.000	0.000	0.000	0.000
187	D	450	GLN	0	0.060	0.020	28.963	0.007	0.007	0.000	0.000	0.000	0.000
188	D	451	GLN	0	-0.046	-0.020	26.749	0.010	0.010	0.000	0.000	0.000	0.000
189	D	452	SER	0	0.002	-0.009	25.787	0.011	0.011	0.000	0.000	0.000	0.000
190	D	453	MET	0	-0.003	0.011	25.899	0.005	0.005	0.000	0.000	0.000	0.000
191	D	454	ARG	1	0.828	0.896	20.431	-0.208	-0.208	0.000	0.000	0.000	0.000
192	D	455	LEU	0	0.033	0.011	21.418	0.019	0.019	0.000	0.000	0.000	0.000
193	D	456	ALA	0	0.018	0.009	21.103	0.016	0.016	0.000	0.000	0.000	0.000
194	D	457	ASN	0	-0.058	-0.052	20.636	-0.001	-0.001	0.000	0.000	0.000	0.000
195	D	458	LEU	0	0.026	0.019	15.978	0.022	0.022	0.000	0.000	0.000	0.000
196	D	459	LEU	0	0.012	-0.004	16.557	0.025	0.025	0.000	0.000	0.000	0.000
197	D	460	MET	0	-0.017	-0.007	17.910	-0.006	-0.006	0.000	0.000	0.000	0.000
198	D	461	LEU	0	-0.014	0.009	13.867	-0.027	-0.027	0.000	0.000	0.000	0.000
199	D	462	LEU	0	0.020	0.016	13.232	0.051	0.051	0.000	0.000	0.000	0.000
200	D	463	SER	0	-0.016	-0.018	13.197	0.027	0.027	0.000	0.000	0.000	0.000
201	D	464	HIS	0	0.010	0.012	11.852	-0.070	-0.070	0.000	0.000	0.000	0.000
202	D	465	VAL	0	0.006	0.010	7.548	-0.031	-0.031	0.000	0.000	0.000	0.000
203	D	466	ARG	1	0.849	0.898	8.656	-0.324	-0.324	0.000	0.000	0.000	0.000
204	D	467	HIS	0	-0.005	-0.004	10.960	0.022	0.022	0.000	0.000	0.000	0.000
205	D	468	ALA	0	0.086	0.007	5.982	-0.316	-0.266	-0.001	-0.003	-0.046	0.000
206	D	469	SER	0	-0.038	-0.005	5.777	-0.078	-0.078	0.000	0.000	0.000	0.000
207	D	470	ASN	0	0.008	-0.003	7.694	0.048	0.048	0.000	0.000	0.000	0.000
208	D	471	LYS	1	0.780	0.866	7.057	2.030	2.030	0.000	0.000	0.000	0.000
209	D	472	GLY	0	0.042	0.020	3.220	-2.508	-1.813	0.254	-0.421	-0.528	0.002
210	D	473	MET	0	-0.026	-0.013	3.691	-1.340	-0.100	0.230	-0.286	-1.184	-0.002
211	D	474	GLU	-1	-0.855	-0.905	6.230	-2.438	-2.438	0.000	0.000	0.000	0.000
212	D	475	HIS	0	-0.007	0.005	1.800	-23.481	-29.359	18.207	-6.127	-6.201	-0.057
213	D	476	LEU	0	0.044	0.020	2.558	-3.147	0.236	2.102	-1.271	-4.214	0.007
214	D	477	LEU	0	0.036	0.022	3.341	-0.114	-0.371	0.192	0.568	-0.502	0.003
215	D	478	ASN	0	0.018	0.010	5.964	0.520	0.520	0.000	0.000	0.000	0.000
216	D	479	MET	0	-0.015	-0.010	3.752	0.653	0.905	0.001	-0.026	-0.227	0.000
217	D	480	LYS	1	0.865	0.937	6.114	0.185	0.185	0.000	0.000	0.000	0.000
218	D	481	CYS	0	-0.066	-0.020	8.875	0.152	0.152	0.000	0.000	0.000	0.000
219	D	482	LYS	1	0.818	0.873	8.491	1.465	1.465	0.000	0.000	0.000	0.000
220	D	483	ASN	0	-0.039	-0.002	10.059	0.255	0.255	0.000	0.000	0.000	0.000
221	D	484	VAL	0	-0.003	0.013	8.121	0.147	0.147	0.000	0.000	0.000	0.000
222	D	485	VAL	0	0.013	0.007	5.647	0.070	0.070	0.000	0.000	0.000	0.000
223	D	486	PRO	0	-0.014	-0.004	9.079	-0.038	-0.038	0.000	0.000	0.000	0.000
224	D	487	VAL	0	0.006	-0.003	6.325	0.194	0.194	0.000	0.000	0.000	0.000
225	D	488	TYR	0	0.017	-0.007	8.625	-0.346	-0.346	0.000	0.000	0.000	0.000
226	D	489	ASP	-1	-0.782	-0.879	10.107	1.095	1.095	0.000	0.000	0.000	0.000
227	D	490	LEU	0	0.072	0.052	11.280	0.035	0.035	0.000	0.000	0.000	0.000
228	D	491	LEU	0	-0.020	-0.022	4.531	-0.001	0.249	0.000	-0.012	-0.238	0.000
229	D	492	LEU	0	-0.057	-0.015	8.547	0.084	0.084	0.000	0.000	0.000	0.000
230	D	493	GLU	-1	-0.906	-0.941	10.067	0.431	0.431	0.000	0.000	0.000	0.000
231	D	494	MET	0	-0.016	-0.012	10.058	-0.169	-0.169	0.000	0.000	0.000	0.000
232	D	495	LEU	0	-0.089	-0.043	6.603	0.079	0.079	0.000	0.000	0.000	0.000
233	D	496	ASN	0	-0.155	-0.086	10.324	-0.332	-0.332	0.000	0.000	0.000	0.000
234	D	497	ALA	-1	-0.909	-0.932	13.876	0.251	0.251	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #235(D:202:789)